Publications

List of Publications from the Catalysis Modelling Group in Singapore headed by Prof. N. Rösch

List of Publications by Year

2023

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Publications in journals with reviewing

[540] I. Chiorescu, S. Krüger, N. Rösch:
Single-Hydroxide Bridged Dimers of U and Np Actinyls: A Density Functional Study on Their Existence and Structure in Aqueous Solution, Inorg. Chem. 62, 2, 830–840 (2023) DOI: 10.1021/acs.inorgchem.2c03437

2022

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Publications in journals with reviewing

I. Chiorescu, A. Kremleva, S. Krüger:
On the Sorption Mode of U(IV) at Calcium Silicate Hydrate: A Comparison of Adsorption, Absorption in the Interlayer, and Incorporation by Means of Density Functional Calculations, Minerals 12, 1541 (2022) DOI: 10.3390/min12121541

[539] K. Wussow, A. Abram, K. Köhler, C.-R. Chang, A. Genest, J. Li, N. Rösch:
Leaching of Palladium Atoms from Small Cluster Models during Heck Reactions – An Experimental and Theoretical Study, Catal. Commun. 165, 106441, 1–5 (2022) DOI: 10.1016/j.catcom.2022.106441

2021

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Publications in journals with reviewing

[538] A. Genest, J. Silvestre-Albero, W.-Q. Li, N. Rösch, G. Rupprechter:
The Origin of the Particle-Size-Dependent Selectivity in 1-Butene Isomerization and Hydrogenation on Pd/Al2O3 Catalysts, Nature Commun. 12, 1–8 (2021) DOI: 10.1038/s41467-021-26411-8

[537] S. V. C. Vummaleti, A. Genest, N. Rösch:
Ethene Conversion at a Zeolite-Supported Ir(I) Complex. A Computational Perspective on a Single-Site Catalyst, ChemCatChem 13, 3421-3433 (2021) DOI: 10.1002/cctc. 202100615 (Hot paper, cover page).

[536] J. M. Arce-Ramos, G. Rugg, A. Genest, N. Rösch:
Probing the Positions of TeO Moieties in the Channels of the MoVNbTeO M1 Catalyst. A Density Functional Theory Model Study, Cat. Lett. 151, 2884-2893 (2021) DOI: 10.1007/s10562-021-03538-3

2020

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Publications in journals with reviewing

[535] J. M. Arce-Ramos, A. Genest, N. Rösch:
TeO Moieties and their Effect on Polaron Distributions in the MoVNbTeO Catalyst. A DFT Study, J. Phys. Chem. C 124, 18628-18638 (2020) DOI: 10.1021/acs.jpcc.0c05447

[534] J. A. Santana, B. Cruz, J. Melendez-Rivera, N. Rösch:
Strain and Low-Coordination Effects on Monolayer Nanoislands of Pd and Pt on Au(111): A Comparative Analysis Based on Density Functional Results, J. Phys. Chem. C 124, 13225-13230 (2020) DOI: 10.1021/acs.jpcc.0c03151

[533] N. Kuriakose, S. V. C. Vummaleti, A. Genest, N. Rösch:
Modeling the Effect of Ligands and Solvation on Hydrolysis Variants in the Pd(II)-Catalyzed Hydroxycarbonylation of Pentenoic Acids, J. Organomet. Chem. 914, 121221 (2020) DOI: 10.1016/j.jorganchem.2020.121221

[532] A. Kremleva, S. Krüger, N. Rösch:
Uranyl(VI) sorption in calcium silicate hydratephases. A quantum chemical study of tobermorite models, Appl. Geochem. 113, 104463 (2020) DOI: 10.1016/j.apgeochem.2019.104463

2019

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Publications in journals with reviewing

[531] A. Gray, I. Chiorescu, S. Krüger, N. Rösch:
Mononuclear Hydroxo Carbonato Complexes of Np(V), Np(VI), and U(VI): A Density Functional Study, Eur. J. Inorg. Chem., 4516-4526 (2019) DOI: 10.1002/ejic.201900759

[530] S. V. C. Vummaleti, N. Kuriakose, S. Dinda, Y. Wu, A. Genest, N. Rösch:
C–C Coupling at a Zeolite-Supported Rh(I) Complex. DFT Search for the Mechanism, Cat. Sci. Technol. 9, 2781-2793 (2019); DOI: 10.1039/C9CY00617F

[529] K. Müller, H. Foerstendorf, R. Steudtner, S. Tsushima, M. U. Kumke, G. Lefèvre, J. Rothe, H Mason, Z. Szabó, P. Yang, C. Adam, R. Andre, K. Brennenstuhl, H. Cho, G. Creff, F. Coppin, K. Dardenne, Ch. Den Auwer, B. Drobot, S. Eidner, P. Kaden, A. Kremleva, J. Kretzschmar, S. Krüger, J. A. Platts, P. Panak, R., B. Powell, Th. Rabung, R. Redon, P. E. Reiller, N. Rösch, A. Rossberg, A. C. Scheinost, B. Schimmelpfennig, G. Schreckenbach, A. Skerencak-Frech,  V. Sladkov, Pier Lorenzo Solari., Z. Wang, N. M. Washton, X. Zhang:
Interdisciplinary Round-Robin Test on Molecular Spectroscopy of the U(VI) Acetate System, ACS Omega 4, 8167-8177 (2019) DOI: 10.1021/acsomega.9b00164

[528] W.-Q. Li, T. Fjermestad, A. Genest, N. Rösch:
Reactivity Trends of the MoVO_x Mixed Metal Oxide Catalyst from Density Functional Modeling, Cat. Sci. Technol. 9, 1559-1569 (2019) DOI: 10.1039/C8CY02545B

[527] I. Chiorescu, J. Arce-Ramos, W. Li, A. Genest, N. Rösch:
CO₂ reduction by H₂ to CHO on Ru(0001): DFT evaluation of three pathways, Surf. Sci. 681, 54-58 (2019) DOI: 10.1016/j.susc.2018.11.011

2018

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Publications in journals with reviewing

[526] G. Rugg, A. Genest, N. Rösch:
DFT Variants for Mixed-Metal Oxides. Benchmarks Using Multi-Center Cluster Models, J. Phys. Chem. A, 122, 7042–7050 (2018) DOI: 10.1021/acs.jpca.8b05331 

[525] S. V. C. Vummaleti, A. Genest, N. Kuriakose, N. Rösch:
Ethene Dimerization and Hydrogenation over a Zeolite-Supported Rh(I)-Carbonyl Complex: Mechanistic Insights from DFT Modeling, ACS Catal. 8, 9836–9846 (2018) DOI: 10.1021/acscatal.8b02573

[524] T. Fjermestad, W.-Q. Li, G. Rugg, S. Ishida, M. Okuno, K. Sagi, A. Genest, N. Rösch:
Acrolein oxidation to acrylic acid over the MoVO_x material. Insights from DFT modeling, Appl. Catal. A-Gen. 565, 68-75 (2018) DOI: 10.1016/j.apcata.2018.07.044

[523] A. Kremleva, N. Rösch:
Modeling the Effect of the Electrolyte on Standard Reduction Potentials of Polyoxometalates, J. Phys. Chem. C, 122, 18545-18553 (2018) DOI: 10.1021/acs.jpcc.8b05426

[522] V. K. Markova, J. P. Philbin, W. Zhao, A. Genest, J. Silvestre-Albero, G. Rupprechter, N. Rösch:
Catalytic Transformations of 1-Butene over Palladium. A Combined Experimental and Theoretical Study, ACS Catal. 8, 5675-5685 (2018) DOI: 10.1021/acscatal.8b01013

[521] W.-Q. Li, T. Fjermestad, A. Genest, N. Rösch:
How the distribution of reduced vanadium centers affects structure and stability of the MoVO_x material, Catal. Sci. Technol. 8, 2654-2660 (2018) DOI: 10.1039/C8CY00402A

[520] V. Markova, G. Rugg, A. Govindasamy, A. Genest, N. Rösch:
Ethanol Conversion to Ethylene and Acetaldehyde over Rhodium(I) Exchanged Faujasite Zeolite. A QM/MM and Microkinetic Study, J. Phys. Chem. C, 122, 2783-2795 (2018) DOI: 10.1021/acs.jpcc.7b11416

[519] S. Suthirakun, A. Genest, N. Rösch:
Modeling Polaron-Coupled Li Cation Diffusion in V₂O₅ Cathode Material, J. Phys. Chem. C, 122, 150-157 (2018) DOI: 10.1021/acs.jpcc.7b10321

2017

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Publications in journals with reviewing

[518] S. Kaufhold, A. Kremleva, S. Krüger, N. Rösch, K. Emmerich∥, R. Dohrmann:
Crystal-Chemical Composition of Dicoctahedral Smectites: An Energy-Based Assessment of Empirical Relations, ACS Earth Space Chem. 1, 629-636 (2017) DOI: 10.1021/acsearthspacechem.7b00082

[517] L. Zhao, B. Pudasaini, A. Genest, J. D. Nobbs, C. H. Low, L. P. Stubbs, M. v. Meurs, and N. Rösch:
Palladium-Catalyzed Hydroxycarbonylation of Pentenoic Acids. Computational and Experimental Studies on the Catalytic Selectivity, ACS Catal. 7, 7070-7080 (2017) DOI: 10.1021/acscatal.7b02278

[516] S. S. Laletina, M. I. Mamatkulov, E, A. Shor, V, V. Kaichev, A. Genest, I. V. Yudanov, N. Rösch:
Size-Dependence of the Adsorption Energy of CO on Pt Nanoparticles: DFT Calculations of Two Intersecting Trends, J. Phys. Chem. C, 121, 17371-17377 (2017). DOI: 10.1021/acs.jpcc.7b05580

[515] T. Fjermestad, W. Li, A. Genest, G. Mestl, N. Rösch:
Surface Reactivity of the Vanadium Phosphate Catalyst for the Oxidation of Methane, Top. Catal. 60, 1698-1708 (2017). DOI: 10.1007/s11244-017-0848-3

[514] Z.-J. Zhao, A. Genest, N. Rösch:
Identification of Surface Species by Vibrational Normal Mode Analysis. A DFT Study, Surf. Sci. 664, 233-240 (2017). DOI: 10.1016/j.susc.2017.07.001

[513] B. Chen, A. Genest, A. Hühn, N. Rösch:
Carboxylic Acid Formation by Hydroxyl Insertion into Acyl Moieties on Late Transition Metals, Catal. Sci. Technol. 7, 5365-5375 (2017). DOI: 10.1039/C7CY00972K

[512] V. K. Markova, G. N. Vayssilov, A. Genest, N. Rösch:
Ethene Hydrogenation on Zeolite-Supported Rhodium Clusters. A Mechanistic Study by Density Functional and Microkinetic Modeling, Appl. Catal. A 543, 200-208 (2017). DOI: 10.1016/j.apcata.2017.06.036

[511] D. R. Fröhlich, A. Kremleva, A. Rossberg, A. Skerencak-Frech, C. Koke, S. Krüger, N. Rösch, P. J. Panak:
Combined EXAFS Spectroscopic and Quantum Chemical Study on the Complex Formation of Am(III) with Formate, Inorg. Chem. 56, 6820-6829 (2017). DOI: 10.1021/acs.inorgchem.7b00035

[510] A. Kremleva, P. Aparicio, A. Genest, N. Rösch:
Quantum Chemical Modeling of Tri-Mn-Substituted W-Based Keggin Polyoxoanions, Electrochim. Acta, 231, 659-669 (2017). DOI: 10.1016/j.electacta.2017.02.046

[509] S. Dinda, C.-c. Chiu, A. Genest, N. Rösch:
Evaluation of Density Functionals for Elementary Steps of Selective Oxidation Reactions, Comp. Theor. Chem. 1101, 36-45 (2017). DOI: 10.1016/j.comptc.2016.12.021

[508] A. Govindasamy, V. K. Markova, A. Genest, N. Rösch:
Ethene Hydrogenation vs. Dimerization over a Faujasite-Supported [Rh(C₂H₄)₂] Complex. A Computational Study of Mechanism, Catal. Sci. Technol. 7, 102-113 (2017). DOI: 10.1039/C6CY02147F

2016

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Publications in journals with reviewing

[507] L. Moskaleva, C.-c. Chiu, A. Genest, N. Rösch:
Transformations of Organic Molecules over Metal Surfaces: Insights from Computational Catalysis, Chem. Record, 16, 2388-2404 (2016). DOI: 10.1002/tcr.201600048

[506] A. Kremleva, S. Krüger, N. Rösch:
Toward a Reliable Energetics of Adsorption at Solvated Mineral Surfaces: A Computational Study of Uranyl(VI) on 2:1 Clay Minerals, J. Phys. Chem. C, 120, 324-335 (2016). DOI: 10.1021/acs.jpcc.5b09902

[505] V. K. Markova, G. N. Vayssilov, A. Genest, N. Rösch:
Adsorption and Transformations of Ethene on Hydrogenated Rhodium Clusters in Faujasite-Type Zeolite. A Computational Study, Catal. Sci. Technol. 6, 1726-1736 (2016). DOI: 10.1039/c5cy01589h

[504] T. M. Soini, X. F. Ma, O. Üzengi Aktürk, S. Suthirakun, A. Genest, N. Rösch:
Extending the Cluster Scaling Technique to Ruthenium Clusters with hcp Structures, Surf. Sci. 643, 156-163 (2016). DOI: 10.1016/j.susc.2015.06.020

A. Kremleva, S. Krüger:
Comparative Computational Study of Np(V) and U(VI) Adsorption on (110) Edge Surfaces of Montmorillonite, Clay Clay Miner. 64, 438-451 (2016). DOI: 10.1346/CCMN.2016.0640408

2015

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Publications in journals with reviewing

[503] T. M. Soini, N. Rösch:
Size-Dependent Properties of Transition Metal Clusters: From Molecules to Crystals and Surfaces - Computational Studies with the Program ParaGauss, Phys. Chem. Chem. Phys. 17, 28463-28483 (2015). DOI: 10.1039/c5cp04281j

[502] B. Li, A. V. Matveev, N. Rösch:
Three-dimensional Reference Interaction Site Model Solvent Combined with a Quantum Mechanical Treatment of the Solute, Comp. Theor. Chem. 1070, 143-151 (2015). DOI: 10.1016/j.comptc.2015.08.003

[501] X. F. Ma, A. Genest, L. Spanu, N. Rösch:
Structures and Vibrational Frequencies of CO Adsorbed on Transition Metals from Calculations Using the vdW-DF2 Functional, Comp. Theor. Chem. 1069, 147-154 (2015). DOI: 10.1016/j.comptc.2015.07.013

[500] A. Matveev, B. Li, N. Rösch:
Uranyl Solvation by a Three-Dimensional Reference Interaction Site Model, J. Phys. Chem. A, 119, 8702-8713 (2015). DOI: 10.1021/acs.jpca.5b03712

[499] S. Dinda, A. Genest, N. Rösch:
O₂ Activation and Catalytic Alcohol Oxidation by Re Complexes with Redox-Active Ligands: A DFT Study of Mechanism, ACS Catalysis, 5, 4869-4880 (2015). DOI: 10.1021/acscatal.5b00509

[498] C.-c. Chiu, T. Vogt, L. L. Zhao, A. Genest, N. Rösch:
Structure and Electronic Properties of MoVO Type Mixed-Metal Oxides - A Combined View by Experiment and Theory, Dalton Trans. 44, 13778-13795 (2015). DOI: 10.1039/c5dt01694k

[497] C.-c. Chiu, A. Genest, A. Borgna, N. Rösch:
C-O Cleavage of Aromatic Oxygenates Over Ruthenium Catalysts. A Computational Study of Reactions at Step Sites, Phys. Chem. Chem. Phys. 17, 15324-15330 (2015). DOI: 10.1039/c5cp01027f

[496] A. Kremleva, S. Krüger, N. Rösch:
Uranyl Adsorption at Solvated Edge Surfaces of 2:1 Smectites. A Density Functional Study, Phys. Chem. Chem. Phys. 17, 13757-13768 (2015). DOI: 10.1039/c5cp01074h

[495] T. M. Soini, A. Genest, N. Rösch:
Assessment of Hybrid Density Functionals for the Adsorption of Carbon Monoxide on Platinum Model Clusters, J. Phys. Chem. A, 119, 4051-4056 (2015). DOI: 10.1021/acs.jpca.5b01803

[494] V. A. Nasluzov, S. M. Parker, A. Genest, A. M. Shor, E. A. Ivanova-Shor, N. Rösch:
Trinuclear Tantalum Clusters Grafted to Hydroxylated Silica Surfaces: A Density-Functional Embedded-Cluster Study, Kinetics and Catalysis, 56, 631-639 (2015). DOI: 10.1134/S0023158415050134

[493] V. K. Markova, G. N. Vayssilov, N. Rösch:
Hydrogen Adsorption on Small Zeolite-Supported Rhodium Clusters. A Density Functional Study, J. Phys. Chem. C, 119, 1121-1129 (2015). DOI: 10.1021/jp510842q

[492] B. Li, A. V. Matveev, S. Krüger, N. Rösch:
Uranyl Solvation by a Reference Interaction Site Model, Comp. Theor. Chem. 1051, 151-160 (2015). DOI: 10.1016/j.comptc.2014.10.032

Outreach publication

A. Genest, N. Rösch:
Hydrodeoxygenation of Guaiacol over Ru(0001): A DFT Study, Powering Discoveries, A Publication of The Institute of High Performance Computing, vol. 8, issue 5, p. 8–9 (2015).

2014

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Publications in journals with reviewing

[491] C.-c. Chiu, A. Genest, A. Borgna, N. Rösch:
Hydrodeoxygenation of Guaiacol over Ru(0001). A DFT Study, ACS Catalysis 4. 4178–4188 (2014). DOI: 10.1021/cs500911j

[490] S. Dinda, A. Govindasamy, A. Genest, N. Rösch:
Modeling Catalytic Steps on Extra-Framework Metal Centers in Zeolites. A Case Study on Ethylene Dimerization, J. Phys. Chem. C 118, 25077-25088 (2014). DOI: 10.1021/jp508141q

[489] T. M. Soini, A. Genest, A. Nikodem, N. Rösch:
Hybrid Density Functionals for Clusters of Late Transition Metals: Assessing Energetic and Structural Properties, J. Chem. Theor. Comp. 10, 4408–4416 (2014). DOI: 10.1021/ct500703q

[488] J. A. Santana, S. Krüger, N. Rösch:
Monolayer Nanoislands of Pt on Au and Cu: A Density Functional Study, J. Phys. Chem. C, 118, 22102–22110 (2014). DOI: 10.1021/jp506819r

[487] A. Kremleva, T. Vogt, N. Rösch:
Potassium-Exchanged Natrolite Under Pressure. Computational Study vs. Experiment, J. Phys. Chem. C 118, 22030–22039 (2014). DOI: 10.1021/jp505973r

[486] A. M. Shor, S. S. Laletina, E. A. Shor, V. A. Nasluzov, V. I. Bukhtiyarov, N. Rösch:
Interaction of Silica-Supported Small Silver Clusters with Molecular Oxygen. A Computational Study, Surf. Science 630, 265-272 (2014). DOI: 10.1016/j.susc.2014.08.022

[485] T. M. Soini, N. Rösch:
A DFT+Umol Model Study of the Self-Interaction Error in Standard Density Functional Calculations of Ni(CO)_m (m = 1–4), Theor. Chem. Acc. 133, 1561, 1-9 (2014). DOI: 10.1007/s00214-014-1561-y

[484] L.-L. Zhao, C.-c. Chiu, A. Genest, N. Rösch:
DFT Cluster Model Study of Mo-V-O-type Mixed-Metal Oxides, Comp. Theo. Chem. 1045, 57-65 (2014). DOI: 10.1016/j.comptc.2014.06.016

[483] Th. M. Soini, S. Krüger, N. Rösch:
The DFT+Umol Method and its Application to the Adsorption of CO on Platinum Model Clusters, J. Chem. Phys. 140, 174709, 1–9 (2014). DOI: 10.1063/1.4872037

[482] R. Marchal, A. Genest, N. Rösch:
Comment on “First-Principles-Based Embedded Atom Method for PdAu Nanoparticles”, Phys. Rev. B 89, 157401, 1–3 (2014). DOI: 10.1103/PhysRevB.89.157401

[481] A. Nikodem, A. V. Matveev, Th. Soini, N. Rösch:
Load Balancing by Work Stealing in Quantum Chemistry Calculations. Application to Hybrid Density Functional Methods, Int. J. Quantum Chem. 114, 813–822 (2014). DOI: 10.1002/qua.24677

[480] Y. Wu, A. Genest, N. Rösch:
Does the Preferred Mechanism of a Catalytic Transformation Depend on the Density Functional? Ethylene Hydrosilylation by a Metal Complex as a Case Study, J. Phys. Chem. A 118, 3004–3013 (2014). DOI: 10.1021/jp5010677

[479] C.-c. Chiu, G. N. Vayssilov, A. Genest, A. Borgna, N. Rösch:
Predicting Adsorption Enthalpies on Silicalite and HZSM-5. A Benchmark Study on DFT Strategies Addressing Dispersion Interactions, J. Comp. Chem. 35, 809–819 (2014). DOI: 10.1002/jcc.23558

2013

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Publications in journals with reviewing

[478] R. Marchal, A. Genest, S. Krüger, N. Rösch:
Structure of Pd/Au Alloy Nanoparticles From a DFT-Based Embedded-Atom Potential, J. Phys. Chem. B 117, 21810–21822 (2013). DOI: 10.1021/jp4061686

[477] A. Kremleva, Th. Vogt, N. Rösch:
Monovalent Cation-Exchanged Natrolites and their Behavior Under Pressure. A Computational Study, J. Phys. Chem. C 117, 19020–19030 (2013). DOI: 10.1021/jp406037c

[476] D. Basaran, A. Genest, J. A. Lercher, N. Rösch:
Formation of CO₂ and Ethane from Propionyl over Plantium: A Density Functional Theory Study, ACS Catal. 3, 1730-1738 (2013). DOI: 10.1021/cs400204p

[475] R. Marchal, I. V. Yudanov, A. V. Matveev, N. Rösch:
Scalable Properties of Metal Clusters: A Comparative DFT Study of Ionic-Core Treatments, Chem. Phys. Lett. 578, 92-96 (2013). DOI: 10.1016/j.cplett.2013.05.063

[474] A. Feigl, I. Chiorescu, K. Deller, S. U. H. Heidsieck, M. R. Buchner, V. Karttunen, A. Bockholt, A. Genest, N. Rösch, B. Rieger:
Tris(pentafluorophenyl)borane Catalyzed Synthesis of Branched Polysilanes: Metal-Free Polymerization of Phenylsilane at Elevated Temperatures, Chem. Eur. J. 19, 12536-12536 (2013). DOI: 10.1002/chem.201203139

[473] C.-c. Chiu, A. Genest, N. Rösch:
Formation of Propane in Aqueous Phase Processing of 1-Propanol over Pt: A DFT Study, ChemCatChem 5, 3299-3308 (2013). DOI: 10.1002/cctc.201300184

[472] A. Kremleva, S. Krüger, N. Rösch:
Assigning EXAFS Results for Uranyl Adsorption on Minerals via Formal Charges of Bonding Oxygen Centers, Surf. Sci. 615, 21-25 (2013). DOI: 10.1016/j.susc.2013.03.019

[471] Y. Wu, V. A. Karttunen, S. Parker, A. Genest, N. Rösch:
Olefin Hydrosilylation Catalyzed by Rhodium Complexes with Bis-N-heterocyclic Carbene Ligands: A Density Functional Theory Study, Organometallics 32, 2363–2372 (2013). DOI: 10.1021/om301236n

[470] I. E. Markovits, W. A. Eger, S. Yue, M. Cokoja, C. J. Münchmeyer, B. Zhang, M.-D. Zhou, A. Genest, J. Mink, S.-L. Zang, N. Rösch, F. E. Kühn:
Activation of Hydrogen Peroxide by Ionic Liquids: Mechanistic Studies and Application in the Epoxidation of Olefins, Chem. Eur. J. 19, 5972-5979 (2013). DOI: 10.1002/chem.201203208

[469] C.-c. Chiu, A. Genest, N. Rösch:
A Computational Study on the Decomposition of Ethanol over Ru(0001), Top. Catal. 56, 874-884 (2013). DOI: 10.1007/s11244-013-0051-0

[468] Z.-J. Zhao, L. V. Moskaleva, N. Rösch:
Ring-Opening Reactions of Methylcyclopentane over Metal (M = Pt, Rh, Ir and Pd) Catalysts. A Mechanistic Study from First-Principles Calculations, ACS Catalysis 3, 196-205 (2013). DOI: 10.1021/cs3005924

[467] Z.-J. Zhao, L. V. Moskaleva, N. Rösch:
Formation of n-Hexane from Methylcyclopentane via a Metallacyclobutane Intermediate at Step Sites of Pt Surfaces: Mechanism from First-Principles Calculations, J. Catal. 299, 146-149 (2013). DOI: 10.1016/j.jcat.2012.11.033

[466] A. Nikodem, A. V. Matveev, B.-X. Zheng, N. Rösch:
Efficient Two-Step Procedures for Locating Transition States of Surface Reactions, J. Chem. Theor. Comp. 9, 588-599 (2013). DOI: 10.1021/ct300728a

Contribution to a multi-authored volume with reviewing 

[465] M. Roderus, A. V. Matveev, H.-J. Bungartz, N. Rösch:
Advances in the Parallelisation of Software for Quantum Chemistry Applications, in: Advanced Computing, eds. M. Bader, H.-J. Bungartz, T. Weinzierl, Lecture Notes in Computer Science and Engineering,vol. 93, 2013, pp. 119-136. DOI: 10.1007/978-3-642-38762-3_6

Editor of a journal volume 

N. Rösch, W. A. Herrmann, J. A. Lercher, R. W. Fischer (editors):
Special Issue: Frontiers in Catalysis Research: The Catalysis Research Center of Technische Universität München, ChemCatChem. 5, Issue. 11 (2013). DOI: 10.1002/cctc.201300830

R. W. Fischer, N. Rösch:
Editorial, Special Issue: Frontiers in Catalysis Research: The Catalysis Research Center of Technische Universität München, ChemCatChem. 5, 1-4 (2013). DOI: 10.1002/cctc.201300657

2012

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Publications in journals with reviewing

[464] J. A. Santana, N. Rösch:
Hydrogen Adsorption on and Spillover from Au- and Cu-Supported Pt₃ and Pd₃ Clusters: A Density Functional Study, Phys. Chem. Chem. Phys. 14, 16062-16069 (2012). DOI: 10.1039/c2cp43080k

[463] C.-R. Chang, Z.-J. Zhao, K. Köhler, A. Genest, N. Rösch:
Theoretical Study on the Leaching of Palladium in a CO Atmosphere, Catal. Sci. Tech. 2, 2238-2248 (2012). DOI: 10.1039/c2cy20441j

[462] W. A. Eger, A. Genest, B. Rieger, N. Rösch:
Carbon Dioxide Insertion into Diamines. A Computational Study of Solvent Effects, ChemSusChem 10, 1967-1973 (2012). DOI: 10.1002/cssc.201200222

[461] R. Koitz, Th. M. Soini, A. Genest, S. B. Trickey, N. Rösch:
Scalable Properties of Metal Clusters: A Comparative Study of Modern Exchange-Correlation Functionals, J. Chem. Phys. 137, 034102 (2012). DOI: 10.1063/1.4733670

[460] A. Kremleva, Y. Zhang, A. M. Shor, S. Krüger, C. Joseph, B. Raditzky, K. Schmeide, S. Sachs, G. Bernhard, N. Rösch:
Uranyl(VI) Complexation by Sulfonate Ligands: A Relativistic Density Functional and TRLFS Study, Eur. J. Inorg. Chem. 22, 3636-3644 (2012). DOI: 10.1002/ejic.201200207

[459] J. A. Santana, N. Rösch:
Metal-Supported Metal Clusters: A Density Functional Study of Pt₃ and Pd₃, J. Phys. Chem. C 116, 10057-10063 (2012). DOI: 10.1021/jp301227e

[458] I. V. Yudanov, A. Genest, S. Schauermann, H.-J. Freund, N. Rösch:
Size-Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value, Nano Letters 12, 2134-2149 (2012). DOI: 10.1021/nl300515z

[457] W. A. Eger, A. Genest, N. Rösch:
Decomposition of Branched Silanes. Computational Study of Mechanisms, Chem. Eur. J. 18, 9106-9116 (2012). DOI: 10.1002/chem.201104015

[456] G. N. Vayssilov, G. P. Petrova, E. A. Ivanova Shor, V. A. Nasluzov, A. M. Shor, P. St. Petkov, N. Rösch:
Reverse Hydrogen Spillover on and Hydrogenation of Supported Metal Clusters. Insights from Computational Model Studies, Phys. Chem. Chem. Phys. 14, 5879-5890 (2012). DOI: 10.1039/C2CP23648F

[455] A. Kremleva, B. Martorell, S. Krüger, N. Rösch:
Uranyl Adsorption on Solvated Edge Surfaces of Pyrophyllite: A DFT Model Study, Phys. Chem. Chem. Phys. 14, 5815-5823 (2012). DOI: 10.1039/C2CP23886A

[454] H. Chaffey-Millar, A. Nikodem, S. Krüger, A. V. Matveev, N. Rösch:
Improving Upon String Methods for Transition State Discovery, J. Chem. Theor. Comput. 8, 777-786 (2012). DOI: 10.1021/ct200639w

[453] D. Basaran, A. Genest, N. Rösch:
Comment on “Towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol” [J. Catal. 269 (2010) 411–420], J. Catal. 287, 210-213 (2012). DOI: 10.1016/j.jcat.2011.12.010

[452] H. A. Aleksandrov, L. V. Moskaleva, Z.-J. Zhao, D. Basaran, Z.-X. Chen, D. Mei, N. Rösch:
Ethylene Conversion to Ethylidyne on Pd(111) and Pt(111). A First-Principles-Based Kinetic Monte Carlo Study, J. Catal. 285, 187-195 (2012). DOI: 10.1016/j.jcat.2011.09.035

[451] Z.-J. Zhao, L. V. Moskaleva, N. Rösch:
Tuning the Selectivity for Ring Opening Reactions of Methylcyclopentane Over Pt Catalysts: A Mechanistic Study From First-Principles Calculations, J. Catal. 285, 124-133 (2012). DOI: 10.1016/j.jcat.2011.09.021

[450] H. A. Aleksandrov, E. A. Ivanova Shor, A. M. Shor, V. A. Nasluzov, G. N. Vayssilov, N. Rösch:
Cationic Zinc Species in ZSM-5 Zeolites: Structure and Stability from Embedded Cluster Modeling, Soft Materials 10, 215-233 (2012). DOI: 10.1080/1539445X.2011.599713

[449] R. Koitz, T. M. Soini, A. Genest, S. B. Trickey, N. Rösch:
Structure-Dependence of the Magnetic Moment in Small Palladium Clusters: Surprising Results from the M06-L Meta-GGA Functional, Int. J. Quantum Chem. 112, 113-120 (2012). DOI: 10.1002/qua.23168

2011

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Publications in journals with reviewing

[448] E. A. Ivanova Shor, V. A. Nasluzov, A. M. Shor, A. B. Antonova, N. Rösch:
Vinylidene Carbonylation at a Manganese-Iron Complex: A Density Functional Study of Mechanism, J. Organomet. Chem. 696, 3445-3453 (2011). DOI: 10.1016/j.jorganchem.2011.06.051

[447] I. V. Yudanov, A. Genest, N. Rösch:
DFT Studies of Palladium Model Catalysts: Structure and Size Effects, J. Clust. Sci. 22, 433-448 (2011). DOI: 10.1007/s10876-011-0392-4

[446] R. Ramakrishnan, A. V. Matveev, S. Krüger, N. Rösch:
Self-Interaction Artifacts On Structural Features Of Uranyl Monohydroxide From Kohn–Sham Calculations, Theor. Chem. Acc. 130, 361-369 (2011). DOI: 10.1007/s00214-011-0999-4

[445] G. P. Petrova, G. N. Vayssilov, N. Rösch:
Interaction of Ethene and Ethyne with Bare and Hydrogenated Ir₄ Clusters. A Density Functional Study, Catal. Sci. Tech. 1, 958-970 (2011). DOI: 10.1039/c1cy00114k

[444] D. Basaran, H. A. Aleksandrov, Z.-X. Chen, Z.-J. Zhao, N. Rösch:
Decomposition of Ethylene on Transition Metal Surfaces M(111). A Comparative DFT Study of Model Reactions for M = Pd, Pt, Rh, Ni, J. Mol. Cat. A 344, 37-46 (2011). DOI: 10.1016/j.molcata.2011.04.019

[443] N. Rösch, G. P. Petrova, P. St. Petkov, A. Genest, S. Krüger, H. A. Aleksandrov, G. N. Vayssilov:
Impurity Atoms on Small Transition Metal Clusters. Insights from Density Functional Model Studies, Top. Catal. 54, 363-377 (2011). DOI: 10.1007/s11244-011-9667-0

[442] O. Zakharieva, A. Kremleva, S. Krüger, N. Rösch:
Uranyl Complexation by Monodentate Nitrogen Donor Ligands. A Relativistic Density Functional Study, Int. J. Quantum Chem. 211, 2045-2053 (2011). DOI: 10.1002/qua.22483

[441] R. Ramakrishnan, A. V. Matveev, N. Rösch:
Effects of the Self-Interaction Error in Kohn-Sham Calculations: A DFT+U Case Study on Penta-Aqua Uranyl(VI), Comp. Theor. Chem. 963, 337-343 (2011). DOI: 10.1016/j.comptc.2010.10.043

[440] A. Kremleva, S. Krüger, N. Rösch:
Uranyl Adsorption at (010) Edge Surfaces of Kaolinite. A Density Functional Study, Geochim. Cosmochim. Acta 75, 706-718 (2011). DOI: 10.1016/j.gca.2010.10.019

2010

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Publications in journals with reviewing

[439] B. I. Dunlap, N. Rösch, S. B. Trickey:
Variational Fitting Methods for Electronic Structure Calculations, Mol. Phys. 108, 3167-3180 (2010). DOI: 10.1080/00268976.2010.518982

[438] V. A. Nasluzov, E. A. Ivanova-Shor, A. M. Shor, I. V. Yudanov, N. Rösch:
Density Functional Modeling of Heterogeneous Catalysts and Catalytic Processes, Kinet. Catal. 51, 832-842 (2010). DOI: 10.1134/S0023158410060091

[437] A. Kremleva, S. Krüger, N. Rösch:
Quantum Chemical Modeling of Uranyl Adsorption on Mineral Surfaces , Radiochim. Acta 98, 635-646 (2010). DOI: 10.1524/ract.2010.1764

[436] Z.-X. Chen, H. A. Aleksandrov, D. Basaran, N. Rösch:
Transformations of Ethylene on the Pd(111) Surface: A Density Functional Study, J. Phys. Chem. C 114, 17683-17692 (2010). DOI: 10.1021/jp104949w

[435] A. M. Shor, E. A. Ivanova-Shor, S. S. Laletina, V. A. Nasluzov, N. Rösch:
Small Silver Clusters at Paramagnetic Defects of Silica Surfaces. A Density Functional Embedded-Cluster Study, Surf. Sci. 604, 1705-1712 (2010). DOI: 10.1016/j.susc.2010.06.019

[434] B. Martorell, A. Kremleva, S. Krüger, N. Rösch:
Density Functional Model Study of Uranyl Adsorption on the Solvated (001) Surface of Kaolinite, J. Phys. Chem. C 114, 13287-13294 (2010). DOI: 10.1021/jp101300w

[433] Z.-Z. Zhao, L. V. Moskaleva, H. A. Aleksandrov, D. Basaran, N. Rösch:
Ethylidyne Formation from Ethylene over Pt(111): A Mechanistic Study from First-Principle Calculations, J. Phys. Chem. C 114, 12190-12201 (2010). DOI: 10.1021/jp100612y

[432] V.A. Nasluzov, T. V. Shulimovich, E.A. Ivanova-Shor, A.M. Shor, N. Rösch:
Small Gold Species at Hydroxylated Alumina Surfaces. A Computational Study Using Embedded-Cluster Models of α-Al₂O₃(0001), Chem. Phys. Lett. 494, 243-248 (2010). DOI: 10.1016/j.cplett.2010.06.004

[431] J.-H. Fischer-Wolfarth, J. A. Farmer, J. M. Flores-Camacho, A. Genest, I. V. Yudanov, N. Rösch, C. T. Campbell, S. Schauermann, H.-J. Freund:
Particle Size Dependent Heats of Adsorption of CO on Supported Pd Nanoparticles as Measured with a Single-Crystal Microcalorimeter, Phys. Rev. B 81, 241416(R), 1-4 (2010). DOI: 10.1103/PhysRevB.81.241416

[430] G. P. Petrova, G. N. Vayssilov, N. Rösch:
Redox Behavior of Small Metal Clusters with Respect to Hydrogen. The Effect of the Cluster Charge from Density Functional Results, Phys. Chem. Chem. Phys. 12, 11015-11020 (2010). DOI: 10.1039/C004377J

[429] F. Schlosser, L. V. Moskaleva, A. Kremlevea, S. Krüger, N. Rösch:
Comparative Density Functional Study of the Complexes [UO₂(CO₃)₃]^4– and [(UO₂)₃(CO₃)₆]^6– in Aqueous Solution, Dalton Trans. 5705-5712 (2010). DOI: 10.1039/c002788j

[428] P. Petko, G. Petrova, G. Vayssilov, N. Rösch:
Saturation of Small Supported Metal Clusters by Adsorbed Hydrogen. A Computational Study on Tetrahedral Models of Rh₄, Ir₄, and Pt₄, J. Phys. Chem. C 114, 8500-8506 (2010). DOI: 10.1021/jp1014274

[427] A. Doroodian, J. E. Dengler, A. Genest, N. Rösch, B. Rieger:
Methylguanidinium-Borhydride: An Ionic Liquid with Covalently Bound Hydrogen Wasserstoff as Hydrogen Storage Material, Angew. Chemie Int. Ed. Engl. 49, 1871–1873 (2010). DOI: 10.1002/anie.200905359

[426] V. A. Nasluzov, T. V. Shulimovich, A. M. Shor, V. I. Bukhtiyarov, N. Rösch:
Small Gold Species Supported on Alumina. A Computational Study of α-Al₂O₃(0001) and γ-Al₂O₃(001) Using an Embedded-Cluster Approach, Phys. Stat. Solidi B 247, 1023-1031 (2010). DOI: 10.1002/pssb.200945452

[425] M. Bär, P. M. Dinh, L. V. Moskaleva, P.-G. Reinhard, N. Rösch, E.Suraud:
Angular Distributions of Electrons Emitted from Free and Deposited Na₈ Clusters, Phys. Stat. Solidi B 247, 1122-1131 (2010). DOI: 10.1002/pssb.200945467

[424] R. S. Ray, S. Krüger, N. Rösch:
Ternary Uranyl Hydroxo Complexes: A Computational Study of Structure, Energetics, and Stability Constants, Inorg. Chim. Acta 363, 263-269 (2010). DOI: 10.1016/j.ica.2009.08.001

Contribution to a multi-authored volume 

[423] M. Roderus, A. Berariu, H. -J. Bungartz, S. Krüger, A. V. Matveev, N. Rösch:
Scheduling Parallel Eigenvalue Computations in a Quantum Chemistry Code, Proceedings of the Euro-Par 2010 Conference, Lecture Notes in Computer Science, vol. 6272, P. D’Ambra, M. Guarracino, D. Talia (eds.), Springer: Berlin, 2010, pp. 113-124. DOI: 10.1007/978-3-642-15291-7_12

Outreach publications 

N. Rösch, S. Krüger:
Project ParaGauss, inSiDE, vol. 8 (1), 54-57 (2010).

2009

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Publications in journals with reviewing

[422] A. Genest, S. Krüger, N. Rösch:
Electronic and Geometric Structure of the Cluster Compound Au₅₅[P(C₆H₅)₃]₁₂Cl₆. A Computational Study, Z. Naturforsch 64b, 1246 – 1258 (2009). DOI: 10.1515/znb-2009-11-1203

[421] M. Bär, P. M. Dinh, L. V. Moskaleva, P.-G. Reinhard, N. Rösch, E. Suraud:
Modeling of the Deposition of Na Clusters on MgO(001), Phys. Rev. B 80, 195404, 1–12 (2009). DOI: 10.1103/PhysRevB.80.195404

[420] S. M. Kozlov, I. V. Yudanov, H. A. Aleksandrov, N. Rösch:
Theoretical Study of Carbon Species on Pd(111): Competition between Migration of C Atoms to the Subsurface Interlayer and Formation of C_n Clusters on the Surface, PhysChemChemPhys 11, 10955-10963 (2009). DOI: 10.1039/b916855a

[419] A. M. Shor, E. A. Ivanova Shor, S. Laletina, V. A. Nasluzov, G. N. Vayssilov, N. Rösch:
Effect of the Size of the Quantum Mechanical Region within a Hybrid Embedded Cluster Scheme for Zeolite Systems, Chem. Phys. 363, 33-41 (2009). DOI: 10.1016/j.chemphys.2009.07.006

[418] L.V. Moskaleva, H. Aleksandrov, D. Basaran, Zh. Zhao, N. Rösch:
Ethylidyne Formation from Ethylene over Pd(111): Alternative Routes from a Density Functional Study, J. Phys. Chem. C 113, 15373-15379 (2009). DOI: 10.1021/jp905888v

[417] K. H. Lim, A. B. Mohammad, I. V. Yudanov, K. M. Neyman, M. Bron, P. Claus, N. Rösch:
Mechanism of Selective Hydrogenation of α,β-Unsaturated Aldehydes on Silver Catalysts, J. Phys. Chem. C 113, 13231-13240 (2009). DOI: 10.1021/jp902078c

[416] R. S. Ray, S. Krüger, N. Rösch:
Uranyl Monocarboxylates of Aromatic Acids: A Density Functional Model Study of Uranyl Humate Complexation, Dalton Trans. 3590-3598 (2009). DOI: 10.1039/b816513k

[415] E. Vladimirov, A. Ivanova, N. Rösch:
Solvent Reorganization Energies in A-DNA, B-DNA, and Rhodamine 6G-DNA Complexes from Molecular Dynamics Simulations with a Polarizable Force Field, J. Phys. Chem. B 113, 4425-4434 (2009). DOI: 10.1021/jp809774q

[414] L. V. Moskaleva, Z.-X. Chen, H. H. Aleksandrov, A. Basha Mohammed, Q. Sun, N. Rösch:
Ethylene Conversion to Ethylidyne over the Pd(111) Surface: Revisiting the Mechanism with First-Principles Calculations, J. Phys. Chem. C 113, 2512-2520 (2009). DOI: 10.1021/jp8082562

[413] A. Kremleva, S. Krüger, N. Rösch:
Role of Aliphatic and Phenolic Hydroxyl Groups in Uranyl Complexation by Humic Substances, Inorg. Chim. Acta 362, 2542-2550 (2009). DOI: 10.1016/j.ica.2008.11.021

[412] R. Ramakrishnan, A. V. Matveev, N. Rösch:
The DFT+U Method in the Linear Combination of Gaussian-Type Orbitals Framework: Role of 4f Orbitals in the Bonding of LuF₃, Chem. Phys. Lett. 468, 158-161 (2009). DOI: 10.1016/j.cplett.2008.12.021

2008

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Publications in journals with reviewing

[411] I. V. Yudanov, M. Metzner, A. Genest, N. Rösch:
Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Pd Nanoclusters, J. Phys. Chem. C 112, 20269-20275 (2008). DOI: 10.1021/jp8075673

[410] G. P. Petrova, G. N. Vayssilov, N. Rösch:
Hydrogen Adsorption on Zeolite-Supported Tetrairidium Clusters. Thermodynamic Modeling from Density Functional Calculations, J. Phys. Chem. C 112, 18572-18577 (2008). DOI: 10.1021/jp8073909

[409] E. Vladimirov, A. Ivanova, N. Rösch:
Effect of Solvent Polarization on the Reorganization Energy of Electron Transfer from Molecular Dynamics Simulations, J. Chem. Phys. 129, 194515-1-194515-9 (2008). DOI: 10.1063/1.3013456

[408] M. Huix-Rotllant, A. Deka, A. V. Matveev, S. I. Bosko, L. V. Moskaleva, N. Rösch:
Characterization of Optical Spectra of Interacting Systems: Application to Oxide-Supported Metal Clusters, Int. J. Quantum Chem. 108. 2978-2990 (2008). DOI: 10.1002/qua.21853

[407] P. St. Petkov, G. N. Vayssilov, S. Krüger, N. Rösch:
CO Coordination at XNi₄ Clusters with Impurities X = H, C, O. A Density Functional Study, J. Phys. Chem. A 112, 8523-8528 (2008). DOI: 10.1021/jp803348v

[406] A. Kremleva, S. Krüger, N. Rösch:
Density Functional Model Studies of Uranyl Adsorption on (001) Surfaces of Kaolinite, Langmuir 24, 9515-9524 (2008). DOI: 10.1021/la801278j

[405] A. V. Matveev, N. Rösch:
Atomic Approximation to the Projection on Electronic States in the Douglas-Kroll-Hess Approach to the Relativistic Kohn-Sham Method, J. Chem. Phys. 128, 244102, 1-12, (2008). DOI: 10.1063/1.2940352

[404] I. V. Yudanov, A. V. Matveev, K. M. Neyman, N. Rösch:
How the C-O Bond Breaks During Methanol Decomposition on Nanocrystallites of Palladium Catalysts, J. Am. Chem. Soc. 130, 9342-9352, (2008). DOI: 10.1021/ja078322r

[403] P. St. Petkov, G. N. Vayssilov, N. Rösch:
Density Functional Study of Ni₆ Clusters Containing Impurity Atoms, Chem. Phys. 348, 61-68, (2008). DOI: 10.1016/j.chemphys.2008.02.017

[402] A. Ivanova, P. Shushkov, N. Rösch:
Systematic Study of the Influence of Base-Step Parameters on the Electronic Coupling between Base-Pair Dimers: Comparison of A-DNA and B-DNA Forms, J. Phys. Chem. A 112, 7106-7114 ,(2008). DOI: 10.1021/jp8031513

[401] A. Genest, S. Krüger, N. Rösch:
Impurity Effects on Small Pd Clusters: A Relativistic Density Functional Study of Pd₄X, X = H, C, O, J. Phys. Chem. A 112, 7739-7744, (2008). DOI: 10.1021/jp7119075

[400] A. Ivanova, G. Jezierski, N. Rösch:
Electronic Coupling Between Base Pair Dimers of LNA:DNA Oligomers, PhysChemChemPhys 10, 414 - 421 (2008). DOI: 10.1039/b712506b

[399] A. B. Mohammad, I. V. Yudanov, K. H. Lim, K. M. Neyman, N. Rösch:
Hydrogen Activation on Silver: A Computational Study on Surface and Subsurface Oxygen Species, J. Phys. Chem. C 112, 1628-1635 (2008). DOI: 10.1021/jp0765190

Contribution to a multi-authored volume

[398] N. Rösch, S. Krüger:
Plane Wave Density Functional Model Studies of Chemistry at Surfaces, in: High Performance Computing in Science and Engineering, Transactions of the Third Joint HLRB and KONWIHR Result and Status Workshop, Garching 2007, S. Wagner, M. Steinmetz, A. Bode, M. Brehm (eds.), Springer: Berlin, 2008, S. 173-186.

Project report

[397] N. Rösch, S. Krüger:
Quantum Mechanical Modeling of the Complexation of Actinides by Humic Substances, in: “Migration of Actinides and Heavy Metals in the System Clay, Humic Substances, and Aquifer”, C. M. Marquardt (ed.), Forschungszentrum Karlsruhe, Wissenschaftliche Berichte FZKA 7407, Karlsruhe 2008, ISSN 0947-8620, urn:nbn:de:0005-074070, Appendix E, S. 311-349.

2007

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Publications in journals with reviewing

[396] M. Bär, L. V. Moskaleva, M. Winkler, P.-G. Reinhard, N. Rösch, E. Suraud:
Structure and Optical Properties of Na Clusters Deposited on MgO, Eur. Phys. J. D 45, 507-514 (2007). DOI: 10.1140/epjd/e2007-00200-0

[395] A. M. Shor, E. A. Ivanova Shor, V. A. Nasluzov, G. N. Vayssilov, N. Rösch:
First Hybrid Embedding Scheme for Polar Covalent Materials Using an Extended Border Region To Minimize Boundary Effects on the Quantum Region, J. Chem. Theor. Comput. 3, 2290-2300 (2008). DOI: 10.1021/ct700159k

[394] A. Ivanova, G. Jezierski, E. Vladimirov, N. Rösch:
Structure of Rhodamine 6G–DNA Complexes from Molecular Dynamics Simulations, Biomacromolecules 8, 3429-3438 (2007). DOI: 10.1021/bm700549g

[393] A. Ivanova, N. Rösch:
The Structure of LNA:DNA Hybrids from Molecular Dynamics Simulations – The Effect of Locked Nucleotides, J. Phys. Chem. A 111, 9307-9319 (2007). DOI: 10.1021/jp073198j

[392] G. P. Petrova, G. N. Vayssilov, N. Rösch:
Density Functional Study of Hydrogen Adsorption on Tetrairidium Supported on Hydroxylated and Dehydroxylated Zeolite Surface, J. Phys. Chem. C 111, 14484-14492 (2007). DOI: 10.1021/jp074001q

[391] G. P. Petrova, G. N. Vayssilov, N. Rösch:
Density Functional Modeling of Reverse Hydrogen Spillover on Zeolite-Supported Tetrairidum Clusters, Chem. Phys. Lett. 444, 215-219 (2007). DOI: 10.1016/j.cplett.2007.07.056

[390] K. H. Lim, A. M. Shor, O. Zakharieva, N. Rösch:
Modeling Metal Adsorption on Amorphous Silica: Gold Atoms and Dimers as Examples, Chem. Phys. Lett. 444, 280-286 (2007). DOI: 10.1016/j.cplett.2007.07.021

[389] A. V. Matveev, V. A. Nasluzov, N. Rösch:
Linear Response Formalism for the Douglas-Kross-Hess Approach to the Dirac-Kohn-Sham Problem: First- and Second-Order Energy Derivatives, Int. J. Quantum Chem. 107, 3236-3249 (2007). DOI: 10.1002/qua.21501

[388] E. A. Ivanova Shor, V. A. Nasluzov, A. M. Shor, G. N. Vayssilov, N. Rösch:
Reverse Hydrogen Spillover in Zeolite-Supported M₆ Clusters (M = Rh, Ir, Au): An Embedded Cluster Density Functional Study, J. Phys. Chem. C 111, 12340-12351 (2007). DOI: 10.1021/jp0711287

[387] E.Ivanova, M. Mihaylov, H. A. Aleksandrov, M. Daturi, F. Thibault-Starzyk, G. N. Vayssilov, N. Rösch, K. I. Hadjiivanov:
Unusual Carbonyl-Nitrosyl Complexes of Rh²⁺ in Rh-ZSM-5: A Combined FTIR Spectroscopy and Computational Study, J. Phys. Chem. C 111, 10412-10418 (2007). DOI: 10.1021/jp067531f

[386] M. Bäumer, J. Libuda, K. M. Neyman, N. Rösch, G. Rupprechter, H.-J. Freund: 
Adsorption and Reaction of Methanol on Supported Palladium Catalysts: Microscopic-Level Studies from Ultrahigh Vacuum to Ambient Pressure Conditions, Phys. Chem. Chem. Phys. 9, 3541-3558 (2007). DOI: 10.1039/b700365j

[385] K.M. Neyman, K.H. Lim, Z.-X. Chen, L.V. Moskaleva, A. Bayer, A. Reindl, D. Borgmann, R. Denecke, H.-P. Steinrück, N. Rösch:
Microscopic Models of PdZn Alloy Catalysts: Structure and Reactivity in Methanol Decomposition, Phys. Chem. Chem. Phys. 9, 3470-3482 (2007). DOI: 10.1039/b700548b

[384] S. I. Bosko, L. V. Moskaleva, A. V. Matveev, N. Rösch:
Optical Spectra of Cu, Ag, and Au Monomers and Dimers at Regular Sites and Oxygen Vacancies of the MgO(001) Surface. A Systematic Time-Dependent Density Functional Study Using Embedded Cluster Models, J. Phys. Chem. A 111, 6870-6880 (2007). DOI: 10.1021/jp070303g

[383] P. St. Petkov, G. N. Vayssilov, S. Krüger, N. Rösch:
Influence of Single Impurity Atoms on the Structure, Electronic and Magnetic Properties of Ni₅ Clusters, J. Phys. Chem. B 111, 2067-2076 (2007). DOI: 10.1021/jp0675431

[382] A. B. Mohammad, K. H. Lim, I. V. Yudanov, K. M. Neyman, N. Rösch:
A Computational Study of H₂ Dissociation on Silver Surfaces: The Effect of Oxygen in the Added Row Structure of Ag(110), Phys. Chem. Chem. Phys. 10, 1247-1254 (2007). DOI: 10.1039/b616675j

[381] K. M. Neyman, C. Inntam, L. V. Moskaleva, N. Rösch: 
Density Functional Embedded Cluster Studies of Cu₄, Ag₄ and Au₄ Species Interacting With Oxygen Vacancies on the MgO(001) Surface, Chem. Eur. J. 13, 277-286 (2007). DOI: 10.1002/chem.200600545

Contribution to a multi-authored volume

[380] A. V. Matveev, N. Rösch:
Distortion from Atom-Based Relativistic Projection on Electronic States, Proceedings of the Fifth Annual International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2007) Vol. 2, American Institute of Physics, 252-255 (2007). 

2006

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Publications in journals with reviewing

[379] K. H. Lim, K. M. Neyman, N. Rösch:
Destabilization of Adsorbed CO on the Pd(111) Surface by Subsurface Carbon: Density Functional Studies, Chem. Phys. Lett. 432, 184-189 (2006). DOI:10.1016/j.cplett.2006.10.034

[378] L. V. Moskaleva, A. V. Matveev, J. Dengler, N. Rösch:
The heat of formation of gaseous PuO₂ ²⁺ from relativistic density functional calculations, Phys. Chem. Chem. Phys. 8, 3767-3773 (2006). DOI: 10.1039/b607292e

[377] S. Krüger, C. Bussai, A. Genest, N. Rösch: 
Two Hydrogen Ligands on Tetrairidium Clusters: A Relativistic Density Functional Study, Phys. Chem. Chem. Phys. 8, 3391-3398 (2006). DOI: 10.1039/b605484f 

[376] K. H. Lim, Zh.-X. Chen, K. M. Neyman, N. Rösch: 
Comparative Theoretical Study of Formaldehyde Decomposition on PdZn, Cu, and Pd Surfaces, J. Phys. Chem. B 110, 14890-14897 (2006). DOI: 10.1021/jp061410y

[375] H. A. Aleksandrov, G. N. Vayssilov, N. Rösch: 
Heterolytic Decomposition versus Recombination of H₂ on Different Zn Species in Zn, H-ZSM-5 Zeolites - a Density Functional Model Study, J. Mol. Catal. A: Chem. 256, 149-155 (2006). DOI: 10.1016/j.molcata.2006.04.051

[374] K. H. Lim, L. V. Moskaleva, N. Rösch:
Surface Composition of Materials Used as Catalysts for Methanol Steam Reforming: A Theoretical Study Based on Quantum Mechanical Modeling, ChemPhysChem 7, 1802-1812, (2006). DOI: 10.1002/cphc.200600262

[373] I. V. Yudanov, K. M. Neyman, N. Rösch: 
C-O Bond Scission of Methoxide on Pd Nanoparticles: A Density Functional Study, Phys. Chem. Chem. Phys. 8, 2396-2401 (2006). DOI: 10.1039/b601695b

[372] P. St. Petkov, G. N. Vayssilov, S. Krüger, N. Rösch:
Structure, Stability, Electronic and Magnetic Properties of Ni₄ Clusters Containing Impurity Atoms, Phys. Chem. Chem. Phys. 8, 1282-1291 (2006). DOI: 10.1039/b518175e

[371] L. V. Moskaleva, V. A. Nasluzov, N. Rösch:
Modeling Adsorption of the Uranyl Dication on the Hydroxylated α-Al₂O₃ (0001) Surface in an Aqueous Medium. Density Functional Study, Langmuir 22, 2141-2145 (2006). DOI: 10.1021/la052973o

[370] F. Schlosser, S. Krüger, N. Rösch: 
A Density Functional Study of Uranyl Monocarboxylates, Inorg. Chem. 45, 1480-1490 (2006). DOI: 10.1021/ic050767y

[369] O. Schuster, U. Monkowius, H. Schmidbaur, R. S. Ray, S. Krüger, N. Rösch:
Unexpected Structural Preference for Aggregates with Metallophilic Ag-Au Contacts in (Trimethylphosphine)silver(I)/gold(I) Phenylethynyl Complexes. An Experimental and Theoretical Study, Organomet. 25, 1004-1011 (2006). DOI: 10.1021/om050985z

[368] K. H. Lim, Z.-X. Chen, K. M. Neyman, N. Rösch: 
Adsorption of Acrolein on Single-Crystal Surfaces of Silver: Density Functional Studies, Chem. Phys. Lett. 420, 60-64 (2006). DOI: 10.1016/j.cplett.2005.12.018

[367] M. Garcia-Hernandez, C. Willnauer S. Krüger, L. V. Moskaleva, N. Rösch: 
Systematic DFT Study of Gas Phase and Solvated Uranyl and Neptunyl Complexes [AnO₂X₄]ⁿ (An = U, Np; X = F, Cl, OH, n = -2; X = H₂O, n = +2), Inorg. Chem. 45, 1356-1366 (2006). DOI: 10.1021/ic051492p

[366] C. Di Valentin, K. M. Neyman, Th. Risse, M. Sterrer, E. Fischbach, H.-J. Freund, V. A. Nasluzov, G. Pacchioni, N. Rösch: 
Density-Functional Model Cluster Studies of EPR g-Tensors of F_s ⁺ Centers on the Surface of MgO, J. Chem. Phys. 124, 004708, 167 (2006). DOI: 10.1063/1.2161190

[365] P. Chuichay, E. Vladimirov, K. Siriwong, S. Hannongbua, N. Rösch:
Molecular Dynamics Simulation of Pyronine 6G and Rhodamine 6G Dimers in Aqueous Solution, J. Mol. Mod. 12, 6, 885-896 (2006). DOI: 10.1007/s00894-005-0053-3

[364] A. Bayer, K. Flechtner, R. Denecke, H.-P. Steinröck, K. M. Neyman, N. Rösch: 
Electronic Properties of Thin Zn Layers on Pd(111) During Growth and Alloying, Surf. Sci. 600 78-94 (2006). DOI: 10.1016/j.susc.2005.09.049

[363] A. Genest, A. Woiterski, S. Krüger, A. M. Shor, N. Rösch: 
The IMOMM (Integrated Molecular Orbitals/Molecular Mechanics) Approach for Ligand-Stabilized Metal Clusters. Comparison to Full Density Functional Calculations for the Model Thiolate Cluster Cu₁₃(SCH₂CH₃)₈, J. Chem. Theor. Comp. 2, 47-58 (2006). DOI: 10.1021/ct050202r

[362] C. Inntam, L. V. Moskaleva, I. V. Yudanov, K. M. Neyman, N. Rösch: 
Adsorption of Cu₄, Ag₄ and Au₄ Particles on the Regular MgO(001) Surface: A Density Functional Study Using Embedded Cluster Models, Chem. Phys. Lett. 417, 515-520 (2006). DOI: 10.1016/j.cplett.2005.10.080

[361] L. V. Moskaleva, A. V. Matveev, S. Krüger, N. Rösch: 
The Heat of Formation of the Uranyl Dication: Theoretical Evaluation Based on Relativistic Density Functional Calculations, Chem. Eur. J. 12, 629-634 (2006). DOI: 10.1002/chem.200500628

[360] C. Inntam, L. V. Moskaleva, K. M. Neyman, V. A. Nasluzov, N. Rösch: 
Adsorption of Dimers and Trimers of Cu, Ag, and Au on Regular Sites and Oxygen Vacancies of the MgO(001) Surface: a Density Functional Study Using Embedded Cluster Models, Appl. Phys. A 82, 181-189 (2006). DOI: 10.1007/s00339-005-3352-8

Contribution to a multi-authored volume

[359] A. V. Matveev, N. Rösch:
Uranyl Complexation by Carboxylic Acids: A Relativistic Density Functional Model Study for Actinide Complexation by Humic Acids, Lecture Series on Computer and Computational Sciences 7, 904-907 (2006). 

[358] A. V. Matveev, N. Rösch:
Linear and Quadratic Response in the Douglas-Kroll-hess Approach to the Dirac-Kohn-Sham Problem, Lecture Series on Computer and Computational Sciences 7, 923-926 (2006).

[357] S. Krüger, F. Schlosser, N. Rösch: 
Monocarboxylate Complexes of Uranyl: A Relativistic Density Functional Study, in: Recent Advances in Actinide Science, R. Alvarez, N. D. Bryan, I. May (eds.), Proceedings of the Conference Actinides 2005, Manchester, 2005, The Royal Society of  Chemistry, Cambridge, 2006, pp. 252-254.

Outreach publications

N. Rösch, S. Krüger: 
Quantenchemische Modellierung heteogener Katalysatoren, Akademie Aktuell – Zeitschrift der Bayerischen Akademie der Wissenschaften, vol. 17,  2/2006, pp. 44-47.

2005

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Publications in journals with reviewing 

[356] R. Ch. Deka, V. A. Nasluzov, E. A. Ivanova Shor, A. M. Shor, G. N. Vayssilov, N. Rösch: 
Comparison of All Sites for Ti Substitution in Zeolite TS-1 by an Accurate Embedded Cluster Method, J. Phys. Chem. B 109, 24304-24310 (2005). DOI: 10.1021/jp050056l

[355] G. N. Vayssilov, N. Rösch: 
Reverse Hydrogen Spillover in Supported Subnanosize Clusters of the Metals of Groups 8 to 11. A computational model study, Phys. Chem. Chem. Phys. 7, 4019-4026 (2005). DOI: 10.1039/b511842e

[354] A. Del Vitto, G. Pacchioni, K. H. Lim, N. Rösch, J.-M. Antonietti, M. Michalski, U. Heiz, J. Jones: 
Gold Atoms and Dimers on Amorphous SiO₂: Calculation of Optical Properties and Cavity Ringdown Spectroscopy Measurements, J. Phys. Chem. B 109, 19876-19884 (2005). DOI: 10.1021/jp054794l

[353] A. V. Matveev, S. Majumder, N. Rösch: 
Efficient Treatment of the Hartree Interaction in the Relativistic Kohn-Sham Problem, J. Chem. Phys. 123, 164104, 1-8 (2005). DOI: 10.1063/1.2079907 

[352] K. M. Neyman, C. Inntam, A. V. Matveev, V. A. Nasluzov, N. Rösch: 
Single d-Metal Atoms on F_s and F_s ⁺ Defects of MgO(001): A Theoretical Study across the Periodic Table, J. Am. Chem. Soc. 127, 11652-11660 (2005). DOI: 10.1021/ja052437i

[351] C. Bussai, S. Krüger, G. N. Vayssilov, N. Rösch: 
The Cluster Ir₄ and its Interaction with a Hydrogen Impurity. A Density Functional Study, Phys. Chem. Chem. Phys. 7, 2656-2663 (2005). DOI: 10.1039/b505241f

[350] J.-M. Antonietti, M. Michalski, U. Heiz, H. Jones, K. H. Lim, N. Rösch, A. Del Vitto, G. Pacchioni: 
Optical Absorption Spectrum of Gold Atoms Deposited on SiO₂ from Cavity Ringdown Spectroscopy, Phys. Rev. Lett. 94, 213402, 1-4 (2005). DOI: 10.1103/PhysRevLett.94.213402

[349] E. A. Ivanova Shor, A. M. Shor, V. A. Nasluzov, G. N. Vayssilov, N. Rösch: 
Effects of the Aluminum Content of a Zeolite Framework: A DFT/MM Hybrid Approach Based on Cluster Models Embedded in an Elastic Polarizable Environment, J. Chem. Theor. Comp. 1, 459-471 (2005). DOI: 10.1021/ct049910n

[348] U. Birkenheuer, A. B. Gordienko, V. A. Nasluzov, M. Fuchs-Rohr, N. Rösch: 
Model Density Approach to the Kohn-Sham Problem: Efficient Extension of the Density Fitting Technique, Int. J. Quantum Chem. 102, 743-761 (2005). DOI: 10.1002/qua.20447

[347] K. M. Neyman, C. Inntam, A. B. Gordienko, I. V. Yudanov, N. Rösch: 
Adsorption of Carbon on Pd Clusters of Nanometer Size. A First-Principles Theoretical Study, J. Chem. Phys. 122, 174705, 1-9 (2005). DOI: 10.1063/1.1888385

[346] Z.-X. Chen, K. H. Lim, K. M. Neyman, N. Rösch: 
The Effect Steps on the Decomposition of CH₃O at PdZn Alloy Surfaces, J. Phys. Chem B 109, 4568-4574 (2005).DOI: 10.1021/jp044843e

[345] L. V. Moskaleva, N. Rösch: 
Lewis Base Interaction with Galium Hydrides: A Computational Study, Inorg. Chim. Acta 358, 4163-4171 (2005). DOI: 10.1016/j.ica.2005.02.001

[344] A. Del Vitto, L. Giordano, G. Pacchioni, N. Rösch: 
CO Adsorption on Ni₄ and Ni₈ Clusters Deposited on Regular and Defect Sites of the MgO (001) Surface, Surf. Sci. 575, 103-114 (2005). DOI: 10.1016/j.susc.2004.11.019

Contribution to a multi-authored volume

[343] H. A. Aleksandrov, G. N. Vayssilov, N. Rösch: 
Theoretical Investigation of Zn-Containing Species in Pores of ZSM-5 Zeolites, in: Molecular Sieves: From Basic Research to Indudstrial Applications, Studies of Surface Science and Catalysis, Proceedings of the 3rd Interational Zeolite Conference, Prague, 2005, J. Cejka (ed.), Vol. 158 A; Elsevier, Amsterdam, 2005, pp. 593-600.

[342] N. Rösch, S. Krüger, V. A. Nasluzov, A. V. Matveev: 
The Density Functional Program ParaGauss for Complex Systems in Chemistry, in: High Performance Computing in Science and Engineering, Garching 2004, Transactions of the KONWIHR Result Workshop, October 14-15, 2004, Technical University of Munich, Garching, Germany, A. Bode and F. Durst (eds.), Springer, Heidel­berg, 2005, pp. 285-296.

2004

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Publications in journals with reviewing

[341] A. Genest, S. Krüger, A. B. Gordienko, and N. Rösch: 
Gold-Thiolate Clusters: A Relativistic Density Functional Study of the Model Species Au₁₃(SR)_n, R = H, CH₃, n = 4, 6, 8, Z. Naturforsch. 59b, 1585-1599 (2004). DOI: 10.1515/znb-2004-11-1232

[340] L. V. Moskaleva, V. A. Nasluzov, Z.-X. Chen, N. Rösch: 
Elastic Polarizable Environment Cluster Embedding Approach for Water Adsorption on the α-Al₂O₃ (0001) Surface. A Density Functional Study, Phys. Chem. Chem. Phys. 6, 4505-451 (2004). DOI: 10.1039/b407082h

[339] Z.-X. Chen, K. H. Lim, K. M. Neyman, N. Rösch: 
Density Functional Study of Methoxide Decomposition on PdZn(100), Phys. Chem. Chem. Phys. 6, 4499-4504 (2004). DOI: 10.1039/b407688e

[338] Z.-X. Chen, K. M. Neyman, K. H. Lim, N. Rösch: 
CH₃O Decomposition on PdZn(111), Pd(111), and Cu(111). A Theoretical Study, Langmuir 20, 950-956 (2004). DOI: 10.1021/la049377z

[337] K. M. Neyman, G. N. Vayssilov, N. Rösch: 
Transition Metal Clusters and Supported Species with Metal-Carbon Bonds from First-Principles Quantum Chemistry, J. Organomet. Chem. 689, 4384-4394 (2004). DOI: 10.1016/j.jorganchem.2004.06.042

[336] H. A. Aleksandrov, G. N. Vayssilov, N. Rösch: 
Theoretical Investigation of the Coordination of N₂ Ligands to the Cluster Ni₃, J. Phys. Chem. A 108, 6127-6144 (2004). DOI: 10.1021/jp048923u

[335] L. V. Moskaleva, S. Krüger, A. Spörl, N. Rösch: 
Role of Solvation in the Reduction of the Uranyl Dication by Water: A Density Functional Study, Inorg. Chem. 43, 4080-4090 (2004). DOI: 10.1021/ic035450h

[334] D. V. Deubel, G. Frenking, P. Gisdakis, W. A. Herrmann, N. Rösch, J. Sundermeyer: 
Olefin Epoxidation with Inorganic Peroxides. Solutions to Four Long-Standing Controversies on the Mechanism of Oxygen Transfer, Acc. Chem Res. 37, 645-652 (2004). DOI: 10.1021/ar0400140

[333] A. A. Voityuk, N. Rösch: 
Superexchange Pathways in Charge Transfer through a DNA π-Stack, Israel J. Chem. 44 109-117 (2004). DOI: 10.1560/KMLN-7BE4-FY1D-MPYF

[332] A. V. Matveev, M. Mayer, N. Rösch: 
Efficient Symmetry Treatment for the Nonrelativistic and Relativistic Molecular Kohn-Sham Problem. The Symmetry Module of the Program ParaGauss, Comp. Phys. Comm. 160, 91-119 (2004). DOI: 10.1016/j.cpc.2004.02.013

[331] A. Föhlisch, F. Hennies, W. Wurth, N. Witkowski, M. Nagasono, M. N. Piancastelli, L. V. Moskaleva, K. M. Neyman, N. Rösch: 
Electronic Structure and Screening Dynamics of Ethene on Single Domain Si(001) from Resonant Inelastic X-Ray Scattering, Phys. Rev. B 69, 153408 (1-4) (2004). DOI: 10.1103/PhysRevB.69.153408

[330] K. M. Neyman, R. Sahnoun, C. Inntam, S. Hengrasmee, N. Rösch: 
Computational Study of Model Pd-Zn Nanoclusters and Their Adsorption Complexes with CO Molecules, J. Phys. Chem. B 108, 5424-5430 (2004). DOI: 10.1021/jp049830f

[329] I. V. Yudanov, K. M. Neyman, N. Rösch: 
Density Functional Study of Pd Nanoparticles with Subsurface Impurities of Light Element Atoms, Phys. Chem. Chem. Phys. 6, 116-123 (2004). DOI: 10.1039/b311054k

[328] K. M. Neyman, C. Inntam, V. A. Nasluzov, R. Kosarev, N. Rösch: 
Adsorption of d-metal Atoms on the Regular MgO(001) Surface: Density Functional Study of Cluster Models Embedded in an Elastic Polarizable Environment, Appl. Phys. A 78, 823-828 (2004). DOI: 10.1007/s00339-003-2437-5

[327] G. N. Vayssilov, N. Rösch: 
Free and Zeolite-Supported Hexarhodium Clusters Affected by Light Impurity Atoms, J. Phys. Chem. B 108, 180-192 (2004). DOI: 10.1021/jp036241l

[326] A. A. Voityuk , K. Siriwong, N. Rösch: 
Environmental Fluctuations Facilitate Electron Hole Transfer from Guanine to Adenine in DNA π-Stacks, Angew. Chem. Int. Ed. 43, 624-627 (2004). DOI: 10.1002/anie.200352824

[325] Z.-X. Chen, K. M. Neyman, N. Rösch: 
Theoretical Study of Segregation of Zn and Pd in Pd-Zn Alloys, Surf. Sci. 548, 291-300 (2004). DOI: 10.1016/j.susc.2003.11.018 

Contribution to a multi-authored volume

[324] M. Suzen, M. K. Fuchs-Rohr, S. Krüger, N. Rösch: 
Molecular Dynamics Study of the Sinteringfo Oxide Nanoparticles in the Gas Phase, in: Handling of Highly Dispered Powders, E. Müller, C. Oestreich (eds.), Shaker Verlag, Aachen 2004, p. 225-231.

[323] A. A. Voityuk, N. Rösch: 
INDO/S, in: Electronic Encyclopedia of Computational Chemistry, W. Thiel (ed.), Wiley, Chichester, 2004.

[322] N. Rösch, A. V. Matveev, V. A. Nasluzov, K. M. Neyman, L. V, Moskaleva, S. Krüger: 
Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory: Efficient Methods for Molecules and Materials, in: Relativistic Electronic Structure Theory - Applications, P. Schwerdtfeger (ed.),Theoretical and Computational Chemistry Series, Vol. 14, Elsevier, Amsterdam, 2004, S. 656-722.

[321] N. Rösch, V. A. Nasluzov, K. M. Neyman, G. Pacchioni, G. N. Vayssilov: 
Supported Metal Species and Adsorption Complexes on Metal Oxides and in Zeolites: Density Functional Cluster Model Studies, in: Computational Material Science, J. Leszczynski (ed.), Theoretical and Computational Chemistry Series, Bd. 15, Elsevier, Amsterdam, 2004, S. 367-450.

[320] N. Rösch, A. A. Voityuk: 
Quantum Chemical Calculation of Donor-Acceptor Coupling for Charge Transfer in DNA, in: Long-Range Charge Transfer in DNA II, Topics in Current Chemistry, Vol. 237, G. Schuster (ed.), Springer, Heidelberg, 2004, S. 37-72.

2003

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Publications in journals with reviewing

[319] S. Majumder, A. V. Matveev, N. Rösch: 
Spin-Orbit Interaction in the Douglas-Kroll Approach to Relativistic Functional Theory: The Screened Nuclear Potential Approximation for Molecules, Chem. Phys. Lett. 382, 186-193 (2003). DOI: 10.1016/j.cplett.2003.10.072

[318] E. A. Ivanova, V. A. Nasluzov, A. I. Rubailo, N. Rösch:
Theoretical Investigation of the Mechanism of Methanol Carbonylation Catalyzed by the Complex Dicarbonyldiiodorhodium, Chem. Sustain. Development 1, 101-108 (2003). PDF

[317] Z.-X. Chen, K. M. Neyman, A. B. Gordienko, N. Rösch: 
Surface Structure and Stability of PdZn and PtZn Alloys: Density-Functional Slab Model Studies, Phys. Rev. B 68, 075417 (2003). DOI: 10.1103/PhysRevB.68.075417

[316] T. Kerdcharoen, U. Birkenheuer, S. Krüger, A. Woiterski, N. Rösch: 
Implementation of a Quantum Mechanics/Molecular Mechanics Approach in the Parallel Density Functional Program ParaGauss and Applications to Model Copper Thiolate Clusters, Theor. Chem. Acc. 109, 285-297 (2003). DOI: 10.1007/s00214-003-0432-8

[315] V. A. Nasluzov, V. V. Rivanenkov, A. M. Shor, K. M. Neyman, N. Rösch: 
Pd₃ and Pt₃ Species on the α-Al₂O₃ (0001) Surface: Cluster Models Embedded in an Elastic Polarizable Environment, Chem. Phys. Lett. 374, 487-495 (2003). DOI: 10.1016/S0009-2614(03)00734-6

[314] F. Schlosser, S. Krüger, N. Rösch: 
Relativistic Density Functional Study of the Dinuclear Uranyl Complex [(UO₂)₂(μ₂-OH)₂Cl₂(H₂O)₄] in Its Crystalline Environment, Eur. J. Inorg. Chem. 17, 3144-3151 (2003). DOI: 10.1002/ejic.200300024

[313] K. M. Neyman, D. I. Ganyushin, V. A. Nasluzov, N. Rösch, A. Pöppl, M. Hartmann:
Electronic g Values of Na⁺-NO and Cu⁺-NO Complexes in Zeolites: Analysis Using a Relativistic Density Functional Method, Phys. Chem. Chem. Phys. 5, 2429-2434 (2003). DOI: 10.1039/b300737e

[312] A. Gil, A. Clotet, J. M. Ricart, G. Kresse, M. Garcia-Hernandez, N. Rösch, P. Sautet: 
Site Preference of CO Chemisorbed on Pt(111) from Density Functional Calculations, Surf. Sci. 530, 71-86 (2003). DOI: 10.1016/S0039-6028(03)00307-8

[311] K. Siriwong, A. A. Voityuk, M. D. Newton, N. Rösch: 
Estimate of the Reorganization Energy for Charge Transfer in DNA, J. Phys. Chem. B 107, 2595-2601 (2003). DOI: 10.1021/jp027052q

[310] V. A. Nasluzov, E. A. Ivanova, A. M. Shor, G. N. Vayssilov, U. Birkenheuer, N. Rösch: 
Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method, J. Phys. Chem. B 107, 2228-2241 (2003). DOI: 10.1021/jp026742r

[309] A. M. Matveev, N. Rösch: 
The Electron-Electron Interaction in the Douglas-Kroll-Hess Approach to the Dirac-Kohn-Sham Problem, J. Chem. Phys. 118, 3997-4012 (2003). DOI: 10.1063/1.1540615

[308] G. N. Vayssilov, B. C. Gates, N. Rösch: 
Oxidation of Supported Rhodium Clusters by Support Hydroxy Groups, Angew. Chem. Int. Edit. 42, 1391-1394 (2003). DOI: 10.1002/anie.200390357

[307] V. V. Rivanenkov, V. A. Nasluzov, A. M. Shor, K. M. Neyman, N. Rösch: 
Adsorption of Pd and Pt Atoms on α-Al₂O₃(0001): Density Functional Study of Cluster Models Embedded in an Elastic Polarizable Environment, Surf. Sci. 525, 173-183 (2003). DOI: 10.1016/S0039-6028(02)02554-2

[306] I. V. Yudanov, R. Sahnoun, K. M. Neyman, N. Rösch, J. Hoffmann, S. Schauermann, V. Johanek, H. Unterhalt, G. Rupprechter, J. Libuda, H. J. Freund: 
CO Adsorption on Pd Nanoparticles: Density Functional and Vibrational Spectroscopy Studies, J. Phys. Chem. B 107, 255-264 (2003). DOI: 10.1021/jp022052b

[305] C. Di Valentin, L. Giordano, G. Pacchioni, N. Rösch: 
Nucleation and Growth of Ni Clusters on Regular Sites and F Centers on the MgO(001) Surface, Surf. Sci. 522, 175-184 (2003). DOI: 10.1016/S0039-6028(02)02344-0

Contribution to a multi-authored volume

[304] N. Rösch, G. N. Vayssilov, K. M. Neyman: 
Density Functional Model Cluster Studies of Metal Cations, Atoms, Complexes and Clusters in Zeolites, in: Host/Guest Systems Based on Nanoporous Crystals, F. Laeri, F. Schüth, U. Simon and M. Wark (eds.), Wiley-VCH, Weinheim, 2003, S. 339-357.

2002

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Publications in journals with reviewing

[303] I. V. Yudanov, R. Sahnoun, K. M. Neyman, N. Rösch: 
Metal Nanoparticles as Models of Single Crystal Surfaces and Supported Catalysts: Density Functional Study of Size Effects for CO/Pd(111), J. Chem. Phys. 117, 9887-9896 (2002). DOI: 10.1063/1.1516798

[302] A. A. Voityuk, N. Rösch: 
Fragment Charge Difference Method for Estimating Donor-Acceptor Electronic Coupling: Application to DNA p-stacks, J. Chem. Phys. 117, 5607-5616 (2002). DOI: 10.1063/1.1502255

[301] J. Rak, A. A.Voityuk, A. Marquez, N. Rösch: 
The Effect of Pyrimidine Bases on the Hole-Transfer Coupling in DNA, J. Phys. Chem. B 106, 7919-7926 (2002). DOI: 10.1021/jp014261m

[300] K. M. Neyman, D. I. Ganyushin, Z. Rinkevicius, N. Rösch: 
Hydrogen-Bonding Effects on Electronic g-Tensors of Semiquinone Anion Radicals: Relativistic Density Functional Investigation, Int. J. Quantum Chem. 90, 1404-1413 (2002). DOI: 10.1002/qua.10354

[299] J. Jortner, M. Bixon, A. A. Voityuk, N. Rösch: 
Superexchange Mediated Charge Hopping in DNA, J. Phys. Chem. A 106, 7599-7606 (2002). DOI: 10.1021/jp014232b

[298] A. A.Voityuk, N. Rösch: 
Quantum Chemical Modeling of Electron Hole Transfer Through π Stacks of Normal and Modified Pairs of Nucleobases, J. Phys. Chem. B 106, 3013-3018 (2002). DOI: 10.1021/jp013417f

[297] S. Hess, W. B. Davis, A. A. Voityuk, N. Rösch, M. E. Michel-Beyerle, N. P. Ernsting, S. A. Kovalenko, J. L. Pe'rez Lustres: 
Excited State Photophysics of 9-Amino-6-chloro-2-methoxyacridine Selectively Intercalated in Duplex DNA, Chem. Phys. Chem. 3, 452-455 (2002). DOI: 10.1002/1439-7641(20020517)3:5<452::AID-CPHC452>3.0.CO;2-K

[296] G. N. Vayssilov, N. Rösch: 
A New Interpretation of the IR Bands of Supported Rh (I) Monocarbonyl Complexes, J. Am. Chem. Soc. 124, 3783-3786 (2002). DOI: 10.1021/ja011688y

[295] L. Giordano, G. Pacchioni, F. Illas, N. Rösch: 
Adsorption Properties of Ni₄ and Ni₈ Clusters Supported on Regular and Defect Sites of the MgO (001) Surface, Surf. Sci. 499, 73-84 (2002). DOI: 10.1016/S0039-6028(01)01797-6

[294] M. Garcia-Hernandez, C. Lauterbach, S. Krüger, A. Matveev, N. Rösch: 
Comparative Study of Relativistic Density Functional Methods Applied to the Actinide species AcO₂ ²⁺ and AcF₆ for Ac = U, Np, J. Comput. Chem. 23, 834-846 (2002). DOI: 10.1002/jcc.10056

[293] V. A. Nasluzov, V. V. Rivanenkov, A. M. Shor, K. M. Neyman, U. Birkenheuer, N. Rösch: 
Density Functional Embedded Cluster Calculations on Lewis Centers of the α-Al₂O₃ (0001) Surface: Adsorption of a CO Probe, Int. J. Quantum Chem. 90, 386-402 (2002). DOI: 10.1002/qua.988

[292] M. Fuchs, A. M. Shor, N. Rösch: 
The Hydration of the Uranyl Dication. Incorporation of Solvent Effects in Parallel Density Functional Calculations with the Program ParaGauss, Int. J. Quantum Chem. 86, 487-501 (2002). DOI: 10.1002/qua.1115

[291] G. N. Vayssilov, N. Rösch: 
Determination of the Basicity of Alkali-Exchanged Molecular Sieves, Phys. Chem. Chem. Phys. 4, 146-148 (2002). DOI: 10.1039/b105093c

Contribution to a multi-authored volume

[290] N. Rösch, C. Di Valentin, I. V. Yudanov: 
Mechanism of Olefin Epoxidation by Transition Metal Peroxo Compounds, in: Computational Modeling of Homogeneous Catalysis, F. Maseras and A. Lledos (eds.), Kluwer, Dordrecht, 2002, S. 289-324.

2001

Top of Page

Publications in journals with reviewing

[289] A. A. Voityuk, K. Siriwong, N. Rösch: 
Charge Transfer in DNA. Sensitivity of Electronic Couplings to conformational Changes, Phys. Chem. Chem. Phys. 3, 5421-5425 (2001). DOI: 10.1039/b105432p

[288] V. A. Nasluzov, V. V. Rivanenkov, A. B. Gordienko, K. M. Neyman, U. Birkenheuer, N. Rösch: 
Cluster Embedding in an Elastic Polarizable Environment: Density Functional Study of Pd Atoms Adsorbed at Oxygen Vacancies of MgO(001), J. Chem. Phys. 115, 8157-8171 (2001). DOI: 10.1063/1.1407001

[287] M. Mayer, S. Krüger, N. Rösch: 
A Two-Component Variant of the Douglas-Kroll Relativistic Linear Combination of Gaussion-Type Orbitals Density Functional Method: Spin-Orbit Effects in Atoms and Diatomics, J. Chem. Phys. 115, 4411-4423 (2001). DOI: 10.1063/1.1390509

[286] S. Krüger, S. Vent, F. Nörtemann, M. Staufer, N. Rösch: 
The Average Bond Length in Pd Clusters Pd_n, n = 4-309. A Density Functional Case Study on the Scaling of Cluster Properties, J. Chem. Phys. 115, 2082-2087 (2001). DOI: 10.1063/1.1383985

[285] A. A. Voityuk, M.-E. Michel-Beyerle, N. Rösch: 
Energetics of Excess Electron Transfer in DNA, Chem. Phys. Lett. 342, 231-238 (2001). DOI: 10.1016/S0009-2614(01)00580-2

[284] P. Gisdakis, I. V. Yudanov, N. Rösch: 
Olefin Epoxidation By Molybdenum and Rhenium Peroxo and Hydroperoxo Compounds: A Density Functional Study of Energetics and Mechanisms, Inorg.Chem. 40, 3755-3765 (2001). DOI: 10.1021/ic010201j

[283] P. Gisdakis, N. Rösch: 
Olefin Epoxidation by Dioxiranes and Percarboxylic Acids: An Analysis of Activation Energies Calculated by a Density Functional Method, J. Phys. Org. Chem. 14 , 328-332 (2001). DOI: 10.1002/poc.386

[282] A. A. Voityuk, A. D. Kummer, M.-E. Michel-Beyerle, N. Rösch: 
Absorption Spectra of the GFP Chromophore in Solution: Comparison of Theoretical and Experimental Results, Chem. Phys. 269, 83-91 (2001). DOI: 10.1016/S0301-0104(01)00334-2

[281] S.-H. Cai, K. M. Neyman, H. Knözinger, N. Rösch: 
Density Functional Model Cluster Study of Adsorption of Acetylene on Magnesium Oxide, Surf. Sci. 479, 169-182 (2001). DOI: 10.1016/S0039-6028(01)00974-8

[280] G. N. Vayssilov, N. Rösch: 
Influence of Alkali and Alkaline Earth Cations on the Br¢nsted Acidity of Zeolites, J. Phys. chem. B 105, 4277-4284 (2001). DOI: 10.1021/jp0041048

[279] A. A. Voityuk, J. Jortner, M. Bixon, N. Rösch: 
Electronic Coupling Between Watson-Crick Pairs for Hole Transfer and Transport in Desoxyribonucleic Acid, J. Chem. Phys. 114, 5614-5620 (2001). DOI: 10.1063/1.1352035

[278] E. A. Ivanova, P. Gisdakis, V. A. Nasluzov, A. I. Rubaylo, N. Rösch: 
Methanol Carbonylation Catalyzed by the Anion of the Complex Dicarbonyldiiodorhodium(I). A Density Functional Study of the Catalytic Cycle, Organometallics 20, 1161-1174 (2001). DOI: 10.1021/om000761a

[277] C. Di Valentin, R. Gandolfi, P. Gisdakis, N. Rösch: 
Allylic Alcohol Epoxidation by Methyltrioxorhenium: A Density Functional Study on the Mechanism and the Role of Hydrogen Bonding, J. Am. Chem. Soc. 123, 2365-2376 (2001). DOI: 10.1021/ja003868y

[276] S. Krüger, M. Stener, N. Rösch: 
Relativistic Density Functional Study on Gold Coated Nickel Clusters, J. Chem. Phys. 114, 5207-5215 (2001). DOI: 10.1063/1.1349058

[275] P. Gisdakis, N. Rösch, E. Bencze, J. Mink, I. S. Goncales, F. E. Kühn: 
Monomer-Dimer Equilibria of Oxo/Imido Complexes of Heptavalent Rhenium: Theoretical and Spectroscopic Investigations, Eur. J. Inorg. Chem. 981-991 (2001). DOI: 10.1002/1099-0682(200104)2001:4<981::AID-EJIC981>3.0.CO;2-F

[274] P. Gisdakis, N. Rösch: 
[2+3] Cycloaddition of Ethylene to Transition Metal Oxo Compounds. Analysis of Density Functional Results by Marcus Theory, J. Am. Chem. Soc. 123, 697-701 (2001). DOI: 10.1021/ja0026915

[273] P. Gisdakis, N. Rösch: 
Solvent Effects on the Activation Barriers of Olefin Epoxidation-A Density Functional Study, Eur. J. Org. Chem. 719-723 (2001). DOI: 10.1002/1099-0690(200102)2001:4<719::AID-EJOC719>3.0.CO;2-6

[272] L. Giordano, G. Pacchioni, A. M. Ferrari, F. Illas, N. Rösch: 
Electronic Structure and Magnetic Moments of Co₄ and Ni₄ Clusters Supported on the MgO(001) Surface, Surf. Sci. 473, 213-226 (2001). DOI: 10.1016/S0039-6028(00)00974-2

[271] M. Garcia-Hernandez, U. Birkenheuer, A. Hu, F. Illas, N. Rösch: 
Theoretical Study of the Adsorption of Urea Related Species on Pt(100) Electrodes, Surf. Sci. 471, 151-162 (2001). DOI: 10.1016/S0039-6028(00)00901-8

2000

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Publications in journals with reviewing

[270] S.-H. Cai, K. M. Neyman, A. Hu, N. Rösch: 
Tungsten Atoms and Clusters Adsorbed on the MgO(001) Surface: A Density Functional Study, J. Phys. Chem. B 104, 11506-11514 (2000). DOI: 10.1021/jp002538x

[269] A. M. Ferrari, L. Giordano, N. Rösch, U. Heiz, S. Abbet, A. Sanchez, G. Pacchioni: 
Role of Surface Defects in the Activation of Supported Metals: A Quantum-Chemical Study of Acetylene Cyclotrimerization on Pd₁/MgO, J. Phys. Chem. B 104, 10612-10617 (2000). DOI: 10.1021/jp0023821

[268] A. A. Voityuk, N. Rösch, M. Bixon, J. Jortner: 
Electronic Coupling for Charge Transfer and Transport in DNA, J. Phys. Chem. B 104, 9740-9745 (2000). DOI: 10.1021/jp001109w

[267] S. Krüger, T. Seemüller, A. Wörndle, N. Rösch: 
Properties of Isomers of the Cluster Ni₈ from Density Functional Studies. Int. J. Quantum Chem. 80, 567-574 (2000). DOI: 10.1002/1097-461X(2000)80:4/5<567::AID-QUA5>3.0.CO;2-D

[266] J. F. Goellner, B. C. Gates, G. N. Vayssilov, N. Rösch: 
Structure and Bonding of a Site-Isolated Transition Metal Complex: Rhodium Dicarbonyl in Highly Dealuminated Zeolite Y, J. Am. Chem. Soc. 122, 8056-8066 (2000). DOI: 10.1021/ja001209f

[265] H. H. Heinze, A. Görling, N. Rösch: 
An Efficient Method for Calculating Molecular Excitation Energies by Time-Dependent Density Function Theory, J. Chem. Phys. 113, 2088-2099 (2000). DOI: 10.1063/1.482020

[264] A. Hu, M. Staufer, U. Birkenheuer, V. Igoshine, N. Rösch: 
Analytical Evaluation of Pseudopotential Matrix Elements with Gaussian-Type Solid Harmonics of Arbitrary Angular Momentum, Int. J. Quantum Chem. 79, 209-221 (2000). DOI: 10.1002/1097-461X(2000)79:4<209::AID-QUA2>3.0.CO;2-J

[263] G. N. Vayssilov, J. A. Lercher, N. Rösch: 
Interaction of Methanol with Alkali Metal Exchanged Molecular Sieves. 2. Density Functional Study, J. Phys. Chem. B 104, 8614-8623 (2000). DOI: 10.1021/jp000195x

[262] M. Rep, A. E. Palomares, G. Eder-Mirth, J. G. van Ommen, N. Rösch, J. A. Lercher: 
Interaction of Methanol with Alkali Metal Exchanged Molecular Sieves. 1.IR Spectroscopic Study, J. Phys. Chem. B 104, 8624-8630 (2000). DOI: 10.1021/jp0001945

[261] G. N. Vayssilov, A. Hu, U. Birkenheuer, N. Rösch: 
Dinitrogen as Probe Molecule of Alkali-Exchanged Zeolites. A Density Functional Study, J. Mol. Catal. A 162, 135-145 (2000). DOI: 10.1016/S1381-1169(00)00327-7

[260] A. A. Voityuk, J. Jortner, M. Bixon, N. Rösch: 
Energetics of Hole Transfer in DNA, Chem. Phys. Lett. 324, 430-434 (2000). DOI: 10.1016/S0009-2614(00)00638-2

[259] C. Di Valentin, P. Gisdakis, I. V. Yudanov, N. Rösch: 
Olefin Epoxidation by Peroxo Complexes of Cr, Mo, and W. A Comparative Density Functional Study, J. Org. Chem. 65, 2996-3004 (2000). DOI: 10.1021/jo9916784

[258] A. A. Voityuk, N. Rösch: 
AM1/d Parameters for Molybdenum, J. Phys. Chem. A 104, 4089-4094 (2000). DOI: 10.1021/jp994394w

[257] S. Abbet, A. Sanchez, U. Heiz, W.-D. Schneider, A. M. Ferrari, G. Pacchioni, N. Rösch: 
Acetylene Cyclotrimerization on Supported Size-Selected Pd_n Clusters (1 ≤ n ≤ 30): One Atom Is enough!, J. Am. Chem. Soc. 122, 3453-3457(2000). DOI: 10.1021/ja9922476

[256] M. Stichler, C. Keller, C. Heske, M. Staufer, U. Birkenheuer, N. Rösch, W. Wurth, D.Menzel: 
X-Ray Emission Spectroscopy of NO Adsorbates on Ru(001), Surf. Sci. 448, 164-178, (2000). DOI: 10.1016/S0039-6028(99)01232-7

[255] S. Krüger, M. Stener, M. Mayer, F. Nörtemann, N. Rösch:
Gold-Thiolate Complexes: A Density Functional Study of Geometry and Electronic Structure, J. Mol. Struct. (Theochem) 527, 63-74 (2000). DOI: 10.1016/S0166-1280(00)00478-4

[254] J. F. Goellner, K. M. Neyman, M. Mayer, F. Nörtemann, B. C. Gates, N. Rösch: 
Ligand-Free Osmium Clusters Supported on MgO: A Density Functional Study, Langmuir 16, 2736-2743 (2000). DOI: 10.1021/la9912388

[253] M. Staufer, U. Birkenheuer, T. Belling, F. Nörtemann, N. Rösch, W. Widdra, K. L. Kostov, T. Moritz, D. Menzel:
The Vibrational Structure of Benzene Adsorbed on Si(001), J. Chem. Phys. 112, 2498-2506 (2000). DOI: 10.1063/1.480816

[252] S. Abbet, A. Sanchez, U. Heiz, W.-D. Schneider, A. M. Ferrari, G. Pacchioni, N. Rösch: 
Size Effects in the Acetylene Cyclotrimerization on Supported Size-Selected Pd_n Clusters (1 ≤ n ≤ 30), Surf. Sci. 454-456, 984-989 (2000). DOI: 10.1016/S0039-6028(00)00083-2

[251] I. V. Yudanov, C. Di Valentin, P. Gisdakis, N. Rösch: 
Olefin Epoxidation by Mono and Bisperoxo Complexes of Mo(VI): A Density Functional Model Study, J. Mol. Catal. A 158, 189-197 (2000). DOI: 10.1016/S1381-1169(00)00065-0

[250] J. Rak, A. A. Voityuk, N. Rösch:
Energetics of the Splitting of Pyrimidine Photodimers Induced by Electron Transfer to Rhodium(III) Complexes. A Quantum Chemical Study, Int. J. Quantum Chem. 77, 128 - 138 (2000). DOI: 10.1002/(SICI)1097-461X(2000)77:1<128::AID-QUA12>3.0.CO;2-Z

[249] K. M. Neyman, N. Rösch, G. Pacchioni: 
Modification of Structural and Chemisorption Properties of Small Palladium Clusters Supported on the MgO(001) Surface from Density Functional Calculations, Appl. Catal. A 191, 3-13 (2000). DOI: 10.1016/S0926-860X(99)00300-2

Contribution to a multi-authored volume

[248] N. Rösch, P. Gisdakis, I. V. Yudanov, C. Di Valentin: 
Mechanistic Aspects of Transition-Metal-Catalyzed Olefin Epoxidation from Density Functional Studies, in: Peroxide Chemistry: Mechanistic and Preparative Aspects of Oxygen Transfer, W. Adam (ed.), Wiley-VCH, Weinheim, 2000, S. 601-619.

Editor of a journal volume N. Rösch (Ed.) 
In Honor of Dr. Michael C. Zerner, Int. J. Quantum Chem. Special Issue, Vol. 77, No. 1, 2000. 

[247] N. Rösch, Y. Öhrn: 
Introduction: Michael C. Zerner, Int. J. Quantum Chem. 77, 1-2 (2000). DOI: 10.1002/(SICI)1097-461X(2000)77:1<1::AID-QUA2>3.0.CO;2-R

1999

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Publications in journals with reviewing

[246] I. V. Yudanov, C. Di Valentin, P. Gisdakis, N. Rösch: 
Activity of Peroxo and Hydroperoxo Complexes of Ti(IV) in Olefin Epoxidation: A Density Functional Model Study of Energetics and Mechanism, Eur. J. Inorg. Chem. 2135-2145 (1999). DOI: 10.1002/(SICI)1099-0682(199912)1999:12<2135::AID-EJIC2135>3.0.CO;2-X

[245] A. M. Ferrari, C. Xiao, K. M. Neyman, G. Pacchioni, N. Rösch: 
Pd and Ag Dimers and Tetramers Adsorbed at the MgO(001) Surface: A Density Functional Study, Phys. Chem. Chem. Phys. 1, 4655-4662 (1999). DOI: 10.1039/a904813h

[244] G. N. Vayssilov, M. Staufer, T. Belling, K. M. Neyman, H. Knözinger, N. Rösch 
Density Functional Studies of Alkali-Exchanged Zeolites. Cation Location at Six-Rings of Different Aluminum Content, J. Phys. Chem. B 103, 7920-7928 (1999). DOI: 10.1021/jp991473z

[243] M. Staufer, U. Birkenheuer, T. Belling, F. Nörtemann, N. Rösch, M. Stichler, C. Keller, W. Wurth, D. Menzel, L. G. M. Pettersson, A. Föhlisch, A. Nilsson: 
Interpretation of X-Ray Emission Spectra: NO Adsorbed on Ru(001), J. Chem. Phys. 111, 4704-4713 (1999). DOI: 10.1063/1.479232

[242] G. N. Vayssilov, N. Rösch: 
Density Functional Studies of Alkali-Exchanged Zeolites. Basicity and Core Level Shifts of Framework Oxygen Atoms, J. Catal. 186, 423-432 (1999). DOI: 10.1006/jcat.1999.2571

[241] A. Matveev, M. Staufer, M. Mayer, N. Rösch: 
Density Functional Study of Small Molecules and Transition-Metal Carbonyls Using Revised PBE Functionals, Int. J. Quantum Chem. 75, 863-873 (1999). DOI: 10.1002/(SICI)1097-461X(1999)75:4/5<863::AID-QUA51>3.0.CO;2-T

[240] F. E. Kühn, A. M. Santos, P. W. Roesky, E. Herdtweck, W. Scherer, P. Gisdakis, I. V. Yudanov, C. Di Valentin, N. Rösch: 
Trigonal-Bipyramidal Lewis Base Adducts of Methyltrioxorhenium(VII) and their Bisperoxo Congeners: Characterization, Application in Catalytic Epoxidation, and Density Functional Mechanistic Study, Chem. Eur. J. 5, 3603-3615 (1999). DOI: 10.1002/(SICI)1521-3765(19991203)5:12<3603::AID-CHEM3603>3.0.CO;2-W

[239] A. M. Ferrari, K. M. Neyman, M. Mayer, M. Staufer, B. C. Gates, N. Rösch: 
Faujasite-Supported Ir₄ Clusters: A Density Functional Model Study of Metal-Zeolite Interactions, J. Phys. Chem. B 103, 5311-5319 (1999). DOI: 10.1021/jp990369e 

[238] A. A. Voityuk, M. C. Zerner, N. Rösch: 
Extension of the Neglect of Diatomic Differential Overlap Method to Spectroscopy. The NDDO-G Parameterization and Results for Organic Molecules, J. Phys. Chem. A 103, 4553-4559 (1999). DOI: 10.1021/jp9902001

[237] C. Xiao, S. Krüger, N. Rösch: 
Relativistic Effects on Geometry and Electronic Structure of Small Pd_n Species (n = 1, 2, 4), Int. J. Quantum Chem. 74, 405-416 (1999). DOI: 10.1002/(SICI)1097-461X(1999)74:4<405::AID-QUA4>3.0.CO;2-T

[236] P. Gisdakis, S. Antonczak, N. Rösch: 
Thermochemistry of Oxygen Transfer between Rhenium and Phosphine Complexes. A Density Functional Study, Organomet. 18, 5044-5056 (1999). DOI: 10.1021/om9904854

[235] A. Hu, K. M. Neyman, M. Staufer, T. Belling, B. C. Gates, N. Rösch: 
A Surface Site as Polydentate Ligand of a Metal Complex: Density Functional Studies of Rhenium Subcarbonyls Supported on Magnesium Oxide, J. Am. Chem. Soc. 121, 4522-4523 (1999). DOI: 10.1021/ja990083n

[234] J. Rak, A. A. Voityuk, M.-E. Michel-Beyerle, N. Rösch: 
Effect of Proton Transfer on the Anionic and Cationic Pathways of Pyrimidine Photo-Dimers Cleavage. A Computational Study, J. Phys. Chem. A 103, 3569-3574 (1999). DOI: 10.1021/jp9901545

[233] F. Illas, G. Pacchioni, A. Pelmenschikov, L. G. M. Pettersson, R. Dovesi, C. Pisani, K. M. Neyman, N. Rösch: 
Comment on "First Principles Determination of the Bonding Mechanism and Adsorption Energy for CO/MgO(001)", Chem. Phys. Lett. 306, 202-204 (1999). DOI: 10.1016/S0009-2614(99)00410-8

[232] A. V. Matveev, K. M. Neyman, I. V. Yudanov, N. Rösch: 
Adsorption of Transition Metal Atoms on Oxygen Vacancies and Regular Sites of the MgO(001) Surface, Surf. Sci. 426, 123-139 (1999). DOI:10.1016/S0039-6028(99)00327-1

[231] K. M. Neyman, S. Vent, N. Rösch, G. Pacchioni: 
Transition Metals Supported on Oxides: Density Functional Cluster Studies of Palladium Deposition on MgO(001), Top. Catal. 9, 153-161 (1999). DOI: 10.1023/A:1019170807979

[230] J. Hahn, M.-E. Michel-Beyerle, N. Rösch: 
The Binding of Pyrimidine Model Dimers to the Photolyase Enzyme: A Molecular Dynamics Study, J. Phys. Chem. B 103, 2001-2007 (1999). DOI: 10.1021/jp984197h

[229] J. Rak, A. A. Voityuk, N. Rösch: 
A Cyclic Intermediate of the Splitting Reaction of Cyclobutane-Type Pyrimidine Dimer Cation Radicals. A Computational Finding as a Challenge for Experimental Techniques, J. Mol. Struct. (Theochem) 488, 163-168 (1999). DOI: 10.1016/S0166-1280(98)00629-0

[228] N. Lopez, F. Illas, N. Rösch, G. Pacchioni: 
Adhesion Energy of Cu Atoms on the MgO(001) Surface, J. Chem. Phys. 110, 4873-4879 (1999). DOI: 10.1063/1.478373

[227] V. A. Nasluzov, A. M. Shor, I. V. Yudanov, F. Nörtemann, M. Staufer, N. Rösch:
Density Functional Study of SO₂ Adsorption in HY Zeolites, J. Mol. Struct. (Theochem) 466, 235-244 (1999). DOI: 10.1016/S0166-1280(98)00577-6

[226] A. Görling, H. H. Heinze, S. Ph. Ruzankin, M. Staufer, N. Rösch: 
Density- and Density-Matrix-Based Coupled Kohn-Sham Methods for Dynamic Polarizabilities and Excitation Energies of Molecules, J. Chem. Phys. 110, 2785-2799 (1999). DOI: 10.1063/1.477922

[225] M. Stener, K. Albert, N. Rösch: 
Relativistic Density Functional Study on the Bimetallic Cluster [Pt₃Fe₃(CO)₁₅]^n- (n = 0, 1, 2), Inorg. Chim. Acta 286, 30-36 (1999). DOI: 10.1016/S0020-1693(98)00373-9

[224] A. V. Matveev, K. M. Neyman, G. Pacchioni, N. Rösch: 
Density Functional Studies of M₄ Clusters (M = Cu, Ag, Ni, Pd) Deposited on the Regular MgO(001) Surface, Chem. Phys. Lett. 299, 603-612 (1999). DOI: 10.1016/S0009-2614(98)01183-X

[223] A. M. Ferrari, K. M. Neyman, T. Belling, M. Mayer, N. Rösch: 
Small Platinum Clusters in Zeolites: A Density Functional Study of CO Adsorption on Electronically Modified Models, J. Phys. Chem. B 103, 216-226 (1999). DOI: 10.1021/jp983446z

[222] G. Pacchioni, M. Mayer, S. Krüger, N. Rösch: 
Bonding and Adsorbate Core Level Shifts of Transition Metal Atoms on the Al(100) Surface From Density Functional Calculations, Chem. Phys. Lett. 299, 137-144 (1999). DOI: 10.1016/S0009-2614(98)01245-7

Contribution to a multi-authored volume

[221] Th. Belling, Th. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer, N. Rösch: 
ParaGauss: A Density Functional Approach to Quantum Chemistry on Parallel Computers, in: Scientific Computing in Chemical Engineering II, Vol. 1, F. Keil, M. Mackens, H. Voß and J. Werther (eds.), Springer, Heidelberg, 1999, S. 66-73.

[220] A. Görling, S. B. Trickey, P. Gisdakis, N. Rösch: 
A Critical Assessment of Density Functional Theory with Regard to Applications in Organometallic Chemistry, Topics in Organometallic Chemistry, Vol. 4, J. Brown and P. Hofmann (eds.), Springer, Heidelberg, 1999, S. 109-163.

[219] Th. Belling, Th. Grauschopf, S. Krüger, M. Mayer, F. Nörtemann, M. Staufer, C. Zenger, N. Rösch: 
Quantum Chemistry on Parallel Computers: Concepts and Results of a Density Functional Method, High Performance Scientific and Engineering Computing, Proceedings of the International FORTWIHR Conference on HPSEC, Munich, March 16-18, 1998, H.-J. Bungartz, F. Durst, and Chr. Zenger (eds.), Lecture Notes in Computational Science and Engineering, Vol. 8, Springer Verlag, Heidelberg, 1999, S. 441-455.

[218] G. Pacchioni, S. Krüger, N. Rösch: 
Electronic Structure of Naked, Ligated and Supported Transition Metal Clusters from "First Principles" Density Functional Calculations, in: Metal Clusters in Chemistry, P. Braunstein, L. A. Oro and P. R. Raithby (eds.), Wiley-VCH, Weinheim, 1999, S. 1392-1433.

Multi-media course

N. Rösch:
Quantum Chemistry Laboratory (in English), Internet-based  multi-media course, Technische Universität München, 1999, Link. 

1998

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Publications in journals with reviewing

[217] A. A. Voityuk, M.-E. Michel-Beyerle, N. Rösch: 
Structure and Rotation Barriers for Ground and Excited States of the Isolated Chromophore of the Green Fluorescent Protein, Chem. Phys. Lett. 296, 269-276 (1998). DOI: 10.1016/S0009-2614(98)01035-5

[216] J. Sinzig, L. J. de Jongh, A. Ceriotti, R. della Pergola, G. Longoni, M. Stener, K. Albert, N. Rösch: 
Molecular Magnetic Quantum Dots in Multivalent Metal Cluster Compounds, Phys. Rev. Lett. 81, 3211-3214 (1998). DOI: 10.1103/PhysRevLett.81.3211

[215] A. M. Ferrari, K. M. Neyman, H. Knözinger, N. Rösch: 
Density Functional Study of Methane Interaction with Alkali and Alkaline-Earth Metal Cations in Zeolites, Langmuir 14, 5559-5567 (1998). DOI: 10.1021/la980017j

[214] J. Rak, A. A. Voityuk, N. Rösch: 
Splitting of Cyclobutane-Type Uracil Dimer Cation Radicals. Hartree−Fock, MP2, and Density Functional Studies, J. Phys. Chem. A 102, 7168-7175 (1998). DOI: 10.1021/jp981665e

[213] F. Bitterer, O. Herd, M. Kühnel, O. Stelzer, N. Weferling, W. S. Sheldrick, J. Hahn, S. Nagel, N. Rösch: 
PH-Functional Phosphines with 1,1'-Biphenyl-2,2'-Bis(methylene) and 1,1'-Binaphthyl-2,2'-Bis(methylene) Backbones, Inorg. Chem. 37, 6408-6417 (1998). DOI: 10.1021/ic980346z

[212] M. Mayer, G. Pacchioni, N. Rösch: 
Bonding of Transition Metal Atoms on the Al(100) Surface From Density Functional Calculations. I. Anomalous Work Function Change as Relativistic Effect, Surf. Sci. 412/413, 616-624 (1998). DOI: 10.1016/S0039-6028(98)00493-2

[211] U. Gutdeutsch, U. Birkenheuer, N. Rösch: 
A Strictly Variational Procedure for Cluster Embedding Based on the Extended Subspace Approach, J. Chem. Phys. 109, 2056-2064 (1998). DOI: 10.1063/1.476718

[210] P. Gisdakis, S. Antonczak, S. Köstlmeier, W. A. Herrmann, N. Rösch: 
Olefinepoxidierung mit Methyltrioxorhenium: eine Dichtefunktionalstudie zu Energetik und Mechanismen, Angew. Chem. 110, 2333-2336 (1998). DOI: 10.1002/(SICI)1521-3757(19980817)110:16<2333::AID-ANGE2333>3.0.CO;2-X; Olefin Epoxidation by Methyltrioxorhenium: A Density Functional Study on Energetics and Mechanisms, Angew. Chem. Int. Ed. 37, 2211-2214 (1998). DOI: 10.1002/(SICI)1521-3773(19980904)37:16<2211::AID-ANIE2211>3.0.CO;2-C

[209] A. M. Ferrari, S. Huber, H. Knözinger, K. M. Neyman, N. Rösch: 
FTIR Spectroscopic and Density Functional Model Cluster Studies of Methane Adsorption on MgO, J. Phys. Chem. B 102, 4548-4555 (1998). DOI: 10.1021/jp980100f

[208] W. Widdra, A. Fink, S. Gokhale, P. Trischberger, D. Menzel, U. Birkenheuer, U. Gutdeutsch, N. Rösch: 
One-Dimensional Delocalized Adsorbate Bloch States on a Semiconductor Surface: C₂H₄/ Si(001)-(2x1), Phys. Rev. Lett. 80, 4269-4272 (1998). DOI: 10.1103/PhysRevLett.80.4269

[207] U. Birkenheuer, U. Gutdeutsch, N. Rösch, A. Fink, S. Gokhale, D. Menzel, P. Trischberger, W. Widdra: 
Density Functional Investigation of the Geometric and Electronic Structure of Ethylene Adsorbed on Si(001), J. Chem. Phys. 108, 9868-9876 (1998). DOI: 10.1063/1.476425

[206] A. A. Voityuk, M.-E. Michel-Beyerle, N. Rösch: 
Quantum Chemical Modeling of Structure and Absorption Spectra of the Chromophore in Green Fluorescent Proteins, Chem. Phys. 231, 13-25 (1998). DOI: 10.1016/S0301-0104(98)00080-9

[205] U. Birkenheuer, U. Gutdeutsch, N. Rösch: 
Geometrical Structure of Benzene Adsorbed on Si(001), Surf. Sci. 409, 213-228 (1998). DOI: 10.1016/S0039-6028(98)00207-6

[204] K. Albert, P. Gisdakis, N. Rösch: 
On C-C Coupling by Carbene-Stabilized Palladium Catalysts: A Density Functional Study of the Heck Reaction, Organometallics 17, 1608-1616 (1998). DOI: 10.1021/om9709190

[203] A. A. Voityuk, K. Albert, R. Huber, M. J. Romão, N. Rösch: 
Substrate Oxidation in the Active Site of Xanthine Oxidase and Related Enzymes. A Model Density Functional Study, Inorg. Chem. 37, 176-180 (1998). DOI: 10.1021/ic9707570

[202] S. Gokhale, P. Trischberger, D. Menzel, W. Widdra, H. Dröge, H.-P. Steinrück, U. Birkenheuer, U. Gudeutsch, N. Rösch: 
Electronic Structure of Benzene Adsorbed on Single-Domain Si(001)-(2x1): A Combined Experimental and Theoretical Study, J. Chem. Phys. 108, 5554-5564 (1998). DOI: 10.1063/1.475945

[201] J. Hahn, M.-E. Michel-Beyerle, N. Rösch: 
Conformation of the Flavin Adenine Dinucleotide Cofactor FAD in DNA-Photolyase: A Molecular Dynamics Study, J. Mol. Model. 4, 73-82 (1998). DOI: 10.1007/s008940050133

[200] J. C. Boettger, J. R. Smith, U. Birkenheuer, N. Rösch, S. B. Trickey, J. R. Sabin, S. P. Apell: 
Comment on "Extracting Convergent Surface Formation Energies From Slab Calculations" by V. Fiorentini and M. Methfessel, J. Phys.: Condens. Matt. 10 , 893-894 (1998) DOI: 10.1088/0953-8984/10/4/017

1997

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Publications in journals with reviewing

[199] M. J. Romão, N. Rösch, R. Huber: 
The Molybdenum Site in the Xanthine Oxidase Related Aldehyde Oxidoreductase from Desulfovibrio gigas and a Catalytic Mechanism of This Class of Enzymes, J. Biol. Inorg. Chem. 2, 782-785 (1997). DOI: 10.1007/s007750050195

[198] F. Gabbaï, S.-C. Chung, A. Schier, S. Krüger, N. Rösch, H. Schmidbaur: 
A Novel Anionic Gold-Indium Cluster Compound: Synthesis and Molecular and Electronic Structure, Inorg. Chem. 36, 5699-5705 (1997). DOI: 10.1021/ic970725c

[197] S. Krüger, S. Vent, N. Rösch: 
Size Dependence of Bond Length and Binding Energy in Palladium and Gold Clusters, Ber. Bunsenges. Phys. Chemie 101, 1640-1643 (1997). DOI: 10.1002/bbpc.19971011115

[196] A. A. Voityuk, N. Rösch: 
An Ab initio Study on the Structure and Splitting of the Uracil Dimer Anion Radical, J. Phys. Chem. A 101, 8335-8338 (1997). DOI: 10.1021/jp971187s

[195] K. Albert, N. Rösch: 
Density Functional Studies on Amino-Substituted Methane and Silane, Chem. Ber. 130, 1745-1749 (1997). DOI: 10.1002/cber.19971301207

[194] A. F. Ferrari, K. M. Neyman, N. Rösch: 
CO Interaction with Alkali Metal Cations in Zeolites: A Density Functional Model Cluster Study, J. Phys. Chem. B 101, 9292-9298 (1997). DOI: 10.1021/jp9717599

[193] I. V. Yudanov, V. A. Nasluzov, K. M. Neyman, N. Rösch: 
Density Functional Cluster Description of Ionic Materials: Improved Boundary Conditions for MgO Cluster With the Help of Cation Model Potentials, Int. J. Quantum Chem. 65, 975-986 (1997). DOI: 10.1002/(SICI)1097-461X(1997)65:5<975::AID-QUA60>3.0.CO;2-T

[192] G. Pacchioni, S.-C. Chung, S. Krüger, N. Rösch: 
Is CO Chemisorbed on Pt Anomalous Compared with Ni and Pd? An Example of Surface Chemistry Dominated by Relativistic Effects, Surf. Sci. 392, 173-184 (1997). DOI: 10.1016/S0039-6028(97)00542-6

[191] J. Hahn, C. R. Landis, V. A. Nasluzov, K. M. Neyman, N. Rösch: 
Steric Effects on the Dinitrogen Cleavage by Three-Coordinate Molybdenum(III) Complexes: A Molecular Mechanics Study, Inorg. Chem. 36, 3947-3951 (1997). DOI: 10.1021/ic961466e

[190] I. V. Yudanov, S. Vent, K. M. Neyman, G. Pacchioni, N. Rösch: 
Adsorption of Pd Atoms and Pd₄ Clusters on the MgO(001) Surface: A Density Functional Study, Chem. Phys. Lett. 275, 245-252 (1997). DOI: 10.1016/S0009-2614(97)00772-0

[189] A. A. Voityuk, M.-E. Michel-Beyerle, N. Rösch: 
Protonation Effects On the Chromophore of Green Fluorescent Protein. Quantum Chemical Study of the Absorption Spectrum, Chem. Phys. Lett. 272, 162-167 (1997). DOI: 10.1016/S0009-2614(97)88003-7

[188] K. M. Neyman, M. Staufer, V. A. Nasluzov, N. Rösch: 
Structure and Vibrations of Adsorption Complexes NH₃/Ru(001): Density Functional Model Cluster Studies, J. Mol. Catal. A 119, 245-251 (1997). DOI: 10.1016/S1381-1169(96)00488-8

[187] S. Köstlmeier, V. A. Nasluzov, W. A. Herrmann, N. Rösch: 
Lewis Acidity and Reactivity of Transition Metal Oxo Complexes. A Comparative Density Functional Study of CH₃ReO₃, CH₃TcO₃ and Their Base Adducts, Organometallics. 16, 1786-1792 (1997). DOI: 10.1021/om9608317

[186] K. M. Neyman, V. A. Nasluzov, J. Hahn, C. R. Landis, N. Rösch: 
Density Functional Study of N₂ Activation by Mo(III) Complexes. Unusually Strong Relativistic Effects in 4d-Metal Compounds, Organometallics. 16, 995-1000 (1997). DOI: 10.1021/om9607863

[185] K. M. Neyman, S. Vent, G. Pacchioni, N. Rösch: 
Adsorption of Isolated Cu, Ni, and Pd Atoms on Various Sites of MgO(001): Density Functional Study, Nuovo Cim. D 19, 1743-1748 (1997). DOI: 10.1007/BF03185370

[184] N. Rösch, S. B. Trickey: 
Comment on "Concerning the applicability of density functional methods to atomic and molecular negative ions", [J. Chem. Phys. 105, 862 (1996)], J. Chem. Phys. 106, 8940-8941 (1997). DOI: 10.1063/1.473946

[183] G. A. Bowmaker, H. Schmidbaur, S. Krüger, N. Rösch: 
A Density Functional Study of Metal-Ligand Bonding in [(PR₃) ₂M]⁺ and [PR₃MCl] (M = Ag, Au; R = H, Me) Complexes, Inorg. Chem. 36, 1754-1757 (1997). DOI: 10.1021/ic9609766

[182] A. A.Voityuk, K. Albert, S. Köstlmeier, V. A. Nasluzov, K. M. Neyman, P. Hof, R. Huber, M. J. Romão, N. Rösch: 
Prediction of Alternative Structures of the Molybdenum Site in the Xanthine Oxidase-Related Aldehyde Oxido-Reductase, J. Am. Chem. Soc. 119, 3159-3160 (1997). DOI: 10.1021/ja963901+

[181] U. Gutdeutsch, U. Birkenheuer, S. Krüger, N. Rösch: 
On Cluster Embedding Schemes Based on Orbital Space Partitioning, J. Chem. Phys. 106, 6020-6030 (1997). DOI: 10.1063/1.473265

[180] O. D. Häberlen, S.-C. Chung, M. Stener, N. Rösch: 
From Clusters to the Bulk. A Relativistic Density Functional Investigation on a Series of Gold Clusters Au_n, n = 6,...,147, J. Chem. Phys. 106, 5189-5201 (1997). DOI: 10.1063/1.473518 

[179] I. Yudanov, G. Pacchioni, K. M. Neyman, N. Rösch: 
Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface, J. Phys. Chem. B 101, 2786-2792 (1997). DOI: 10.1021/jp962487x

Contribution to a multi-authored volume

[178] N. Rösch, S. Krüger, T. Belling, F. Nörtemann, M. Staufer, C. Zenger, T. Grauschopf: 
Quantenchemie auf Parallelrechnern. Konzepte und Resultate einer Dichtefunkionalmethode, in: HPSC97-Stand und Perspektiven des Parallelen Höchstleistungsrechnens, Proceedings zur Statustagung des BMBF, 25.-26. Februar 1997 in München, H. Wolf and R. Krahl (eds.), S. 165-180.

[177] N. Rösch, G. Pacchioni: 
Density Functional Cluster Calculations on Metal Deposition at Oxide Surfaces, in: Chemisorption and Reactivity on Supported Clusters and Thin Films, R. M. Lambert and G. Pacchioni (eds.), NATO Advanced Study Institute, Series E, Vol. 331, Kluwer Publishing, Dordrecht, 1997, S. 353-370.

1996

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Publications in journals with reviewing

[176] S. Köstlmeier, G. Pacchioni, W. A. Herrmann, N. Rösch: 
Structure and Properties of Dimer, Trimer, and Tetramer Aggregates of Methyltrioxorhenium (MTO): an Ab Initio Study, J. Organomet. Chem. 514, 111 -117 (1996). DOI: 10.1016/0022-328X(95)06002-E

[175] A. L. Yakovlev, K. M. Neyman, G. M. Zhidomirov, N. Rösch: 
Interaction of CO Molecules With Electron-Deficient Pt Atom in Zeolites: A Density Functional Model Cluster Study, J. Phys. Chem. 100, 3482-3487 (1996). DOI: 10.1021/jp952500y

[174] U. Gutdeutsch, E. Bertel, E. Cramer, J. C. Boettger, U. Birkenheuer, N. Rösch: 
On the Adsorption Site of Ethylene on Ni(110). An Experimental and Theoretical Study Involving the Unoccupied Band Structure, Surf. Sci. 345, 331-346 (1996). DOI: 10.1016/0039-6028(95)00882-9

[173] S.-C. Chung, S. Krüger, S. Ph. Ruzankin, G. Pacchioni, N. Rösch: 
Effects of Relativity on the Ni-CO, Pd-CO, and Pt-CO Bonding Mechanism: a Constraint Space Orbital Variation Analysis of Density Functional Results, Chem. Phys. Lett. 248, 109-115 (1996). DOI: 10.1016/0009-2614(95)01273-7

[172] K. Albert, K. M. Neyman, G. Pacchioni, N. Rösch: 
Electronic and Geometric Structure of Bimetallic Clusters: Density Functional Calculations on [M₄{Fe(CO)₄}₄]^4- (M = Cu, Ag, Au) and [Ag₁₃ {Fe(CO)₄}₈]^n- (n = 0 - 5), Inorg. Chem. 35, 7370-7376 (1996). DOI: 10.1021/ic960274g

[171] M. Mayer, O. D. Häberlen, N. Rösch: 
Relevance of Relativistic Exchange-Correlation Functionals and of Finite Nuclei in Molecular Density-Functional Calculations, Phys. Rev. A 54, 4775-4782 (1996). DOI: 10.1103/PhysRevA.54.4775

[170] S.-C. Chung, S. Krüger, H. Schmidbaur, N. Rösch: 
A Density Functional Study of Trigold Oxonium Complexes and Their Dimerization, Inorg. Chem. 35, 5387-5392 (1996). DOI: 10.1021/ic960418r

[169] M. Staufer, K. M. Neyman, P. Jakob, V. A. Nasluzov, D. Menzel, N. Rösch: 
Density Functional and Infrared Spectroscopy Studies of Bonding and Vibrations of NH Species Adsorbed on the Ru(001) Surface: A Reassignment of the Bending Mode Band, Surf. Sci. 369, 300-312 (1996). DOI: 10.1016/S0039-6028(96)00895-3

[168] U. Heiz, A. Vayloyan, E. Schumacher, C. Yeretzian, M. Stener, P. Gisdakis, N. Rösch: 
Na_xAu and Cs_xAu Bimetal Clusters: Finite Size Analogs of Sodium-Gold and Cesium-Gold Compounds, J. Chem. Phys. 105, 5574-5585 (1996). DOI: 10.1063/1.472397

[167] A. A. Voityuk, M.-E. Michel-Beyerle, N. Rösch: 
A Quantum Chemical Study of Photoinduced DNA Repair: On the Splitting of Pyrimidine Model Dimers Initiated Electron Transfer, J. Am. Chem. Soc. 118, 9750-9758 (1996). DOI: 10.1021/ja961252w

[166] V. A. Nasluzov, N. Rösch: 
Density Functional Based Structure Optimization for Molecules Containing Heavy Elements: Analytical Energy Gradients of the Douglas-Kroll-Hess Scalar Relativistic Approach to the LCGTO-DF Method, Chem. Phys. 210, 413-425 (1996). DOI: 10.1016/0301-0104(96)00137-1

[165] C. N. Field, J. C. Green, M. Mayer, V. A. Nasluzov, N. Rösch, M. Siggel: 
Study of the Electronic Structure of Ni(η ⁵ -C₅H₅)(NO) by Variable Photon Energy Photoelectron Spectroscopy and Density Functional Calculations, Inorg. Chem. 35, 2504-2514 (1996). DOI: 10.1021/ic951120o

[164] F. Bitterer, O. Herd, A. Hessler, M. Kühnel, K. Rettig, O. Stelzer, W. S. Sheldrick, S. Nagel, N. Rösch: 
Water-Soluble Phosphines. 6.¹ Tailor-Made Syntheses of Chiral Secondary and Tertiary Phosphines with Sulfonated Aromatic Substituents: Structural and Quantum Chemical Studies, Inorg. Chem. 35, 4103-4113 (1996). DOI: 10.1021/ic9516572

[163] G. Pacchioni, N. Rösch: 
Supported Nickel and Copper Clusters on MgO(100): a First-Principles Calculation on the Metal/Oxide Interface, J. Chem. Phys. 104, 7329-7337 (1996). DOI: 10.1063/1.471400

[162] S. Köstlmeier, O. D. Häberlen, N. Rösch, W. A. Herrmann, B. Solouki, H. Bock: 
Density Functional Study on the Electronic Structure of Trioxorhenium Organyls, Organometalics 15, 1872-1878 (1996). DOI: 10.1021/om9506375

[161] A. L. Yakovlev, G. M. Zhidomirov, K. M. Neyman, V. A. Nasluzov, N. Rösch:
Electron-Deficient Palladium Clusters in Zeolites and Their Complexes with Probe CO Molecules. A Density Functional Model Cluster Study, Ber. Bunsenges. Phys. Chem. 100, 413-417 (1996). DOI: 10.1002/bbpc.19961000403

[160] N. Rösch, K. M. Neyman, U. Birkenheuer, S. Krüger, V. A. Nasluzov: 
Density Functional Cluster and Slab Model Studies of Catalysis-Relevant Adsorption Phenomena on Metal and Oxide Surfaces, Kinet. Catal. 37, 651- 660 (1996); Kinet. Katal. (russisch) 37, 699-709 (1996). PDF

Contribution to a multi-authored volume

[159] N. Rösch, S. Krüger, M. Mayer, V. A. Nasluzov: 
The Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory: Methodological Aspects and Applications to Metal Complexes and Clusters, in: Recent Developments and Applications of Modern Density Functional Theory, J. M. Seminario (ed.), Elsevier, Amsterdam, 1996, S. 497-566.

[158] K. M. Neyman, G. Pacchioni, N. Rösch: 
Adsorption Complexes on Oxides: Density Functional Model Cluster Studies, in: Recent Developments and Applications of Modern Density Functional Theory, J. M. Seminario (ed.), Elsevier, Amsterdam, 1996, S. 569-620.

[157] G. Pacchioni, N. Rösch: 
Structure and Properties of Metal Clusters and Colloids in Ligand Shells, in: Large Clusters of Atoms and Molecules, T. P. Martin (ed.), NATO Advanced Study Institute, Series E, Vol. 313, Kluwer Publishing, Dordrecht 1996, S. 355-370.

[156] N. Rösch, S. Krüger, C. Zenger, M. Griebel: 
Quantenchemie auf Parallelrechnern. Zur Perspektive der Dichtefunktionaltheorie, in: HPSC95-Stand und Perspektiven des Parallelen Höchstleistungsrechnens und seiner Anwendungen, Proceedings zur Statustagung des BMBF, 11.-14. September 1995 in Jülich, H. Wolf and R. Krahl (eds.), 1996, S. 89-104.

1995

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Publications in journals with reviewing

[155] K. M. Neyman, S. Ph. Ruzankin, N. Rösch: 
Adsorption of CO Molecules on a MgO(001) Surface: Model Cluster Density Functional Study Employing a Gradient-Corrected Potential, Chem. Phys. Lett. 246, 546-554 (1995). DOI: 10.1016/0009-2614(95)01150-X

[154] K. Albert, K. M. Neyman, V. A. Nasluzov, S. Ph. Ruzankin, C. Yeretzian, N. Rösch: 
On the Electronic and Geometric Structure of Bimetallic Clusters: a Comparison of the Novel Cluster Na₆Pb to Na₆Mg, Chem. Phys. Lett. 245, 671-678 (1995). DOI: 10.1016/0009-2614(95)01063-F

[153] G. L. Estiú, N. Rösch, M. C. Zerner: 
Ground State Characteristics and Optical Spectra of Ce and Eu Bis(octaethylporphyrinate) Double Deckers, J. Phys. Chem. 99, 13819-13829 (1995). DOI: 10.1021/j100038a012

[152] U. Birkenheuer, J. C. Boettger, N. Rösch: 
A Local Density Functional Investigation of the Clean and the Hydrogen Covered Li(001) Surface, Surf. Sci. 341, 103-123 (1995). DOI: 10.1016/0039-6028(95)00753-9

[151] G. Pacchioni, N. Rösch: 
Carbonylated Nickel Clusters: From Molecules to Metals, Acc. Chem. Res. 28, 390-397 (1995). DOI: 10.1021/ar00057a005

[150] P. Strodel, K. M. Neyman, H. Knözinger, N. Rösch: 
Acidic Properties of [Al], [Ga] and [Fe] Isomorphously Substituted Zeolites: Density Functional Model Cluster Study of the Complexes with a Probe CO Molecule, Chem. Phys. Lett. 240, 547-552 (1995). DOI: 10.1016/0009-2614(95)00583-P

[149] J. C. Boettger, U. Birkenheuer, S. Krüger, N. Rösch, S. B. Trickey: 
Theoretical Investigation of Na Adsorption on the Al(111) Surface, Phys. Rev. B 52, 2025-2031 (1995). DOI: 10.1103/PhysRevB.52.2025

[148] I. Wilhelmy, C. Laffon, H.-U. Ehrke, W. Wurth, N. Rösch: 
Theoretical Investigation of the NEXAFS Spectra of Acrylonitrile near the Carbon and Nitrogen K-Edge, J. Phys. Chem. 99, 8496-8503 (1995). DOI: 10.1021/j100021a008

[147] M. Weinelt, W. Huber, P. Zebisch, H.-P. Steinrück, P. Ulbricht, U. Birkenheuer, J. C. Boettger, N. Rösch: 
The Adsorption of Acetylene on Ni(110): an Experimental and Theoretical Study, J. Chem. Phys. 102, 9709-9724 (1995). DOI:10.1063/1.468790

[146] H. Bock, T. Hauck, C. Näther, N. Rösch, M. Staufer, O. D. Häberlen: 
Das lipophil umhüllte Polyionen-Aggregat {[Ba₆Li₃O₂]¹¹⁺[^-OC(CH₃)₃]₁₁(OC₄H₈)₃}; ein flächenverknüpftes (Oktaeder+Prisman) Ba₆Li₃O₂-Polyeder ineinem Kohlenwasserstoff-Ellipsoid: Darstellung, Einkristallstrukturbestimmung und Dichtefunktionalberechnungen, Angew. Chemie 107, 1439-1441(1995). DOI: 10.1002/ange.19951071208; The Lippophilically Wrapped Polyion Aggregate {[Ba₆Li₃O₂]⁺¹¹[^-OC(CH₃)₃]₁₁(OC₄H₈)₃}, a Face-Sharing (Octahedron+Prismane) Ba₆Li₃O₂ Polyhedronin a Hydrocarbon Ellipsoid: Preparation, Single Crystal Structure Analysis, and Density Functional Calculations, Angew. Chemie Int. Ed. Engl. 34, 1353-1355 (1995). DOI: 10.1002/anie.199513531

[145] P. Maciejewski, W. Wurth, S. Köstlmeier, G. Pacchioni, N. Rösch: 
The Adsorption of CO on Ni/W(110): a Joint Experimental and Theoretical Study, Surf. Sci. 330, 156-172 (1995). DOI: 10.1016/0039-6028(95)00398-3

[144] K. M. Neyman, P. Strodel, S. Ph. Ruzankin, N. Schlensog, H. Knözinger, N. Rösch: 
N₂ and CO Molecules as Probes of Zeolite Acidity: An Infrared Spectroscopy and Density Functional Investigation, Catal. Lett. 31, 273-285 (1995). DOI: 10.1007/BF00808840

[143] S.-C. Chung, S. Krüger, G. Pacchioni, N. Rösch: 
Relativistic Effects in the Electronic Structure of the Monoxides and Monocarbonyls of Ni, Pd, and Pt: Local and Gradient-Corrected Density Functional Calculations, J. Chem. Phys. 102, 3695-3702 (1995). DOI: 10.1063/1.468551

[142] P. Ulbricht, O. D. Häberlen, M. Weinelt, H.-P. Steinrück, N. Rösch: 
The Photoelectron Spectrum of Ethylene Oxide Adsorbed at Metal Surfaces: A Density Functional Model Cluster Study of C₂HO/Ni(110), Surf. Sci. 326, 53-58 (1995). DOI: 10.1016/0039-6028(94)00773-X

[141] M. Kotzian, T. Fox, N. Rösch: 
Calculation of Electronic Spectra of Hydrated Ln(III) Ions within the INDO/S-CI Approach, J. Phys. Chem. 99, 600-605 (1995). DOI: 10.1021/j100002a023

1994

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Publications in journals with reviewing 

[140] M. Corey, S. Köstlmeier, M. Kotzian, N. Rösch, M. C. Zerner: 
An Intermediate Neglect of Differential Overlap Technique for Actinide Compounds, J. Chem. Phys. 100, 1353-1365 (1994). DOI: 10.1063/1.466613

[139] O. D. Häberlen, S.-C. Chung, N. Rösch: 
Relativistic Density Functional Studies of Naked and Ligated Gold Clusters, Int. J. Quantum Chem: Quantum Chem. Symp. 28, 595-610 (1994). DOI: 10.1002/qua.560520853

[138] J. C. Boettger, U. Birkenheuer, N. Rösch, S. B. Trickey: 
Quantum Size Effects in Hexagonal Aluminum Films, Int. J. Quantum Chem: Quantum Chem. Symp. 28, 675-686 (1994). DOI: 10.1002/qua.560520860

[137] S. Krüger, N. Rösch: 
The Moderately Large Embedded Cluster Method for Metal Surfaces. A Density Functional Study of Atomic Adsorption, J. Phys. Condens. Matter 6, 8149-8166 (1994). DOI: 10.1088/0953-8984/6/40/007

[136] S. Krüger, U. Birkenheuer, N. Rösch: 
Density Functional Approach to Moderately Large Cluster Embedding for Infinite Metal Substrates, J. Electr. Spectr. Relat. Phenom. 69, 31-42 (1994). DOI: 10.1016/S0368-2048(14)80006-6

[135] G. Pacchioni, K. M. Neyman, N. Rösch: 
CO Adsorption on the (001) Surface of MgO: a Comparison of Hartree-Fock and Local Density Functional Results, J. Electr. Spectr. Relat. Phenom. 69, 13-21 (1994). DOI: 10.1016/S0368-2048(14)80004-2

[134] O. D. Häberlen, H. Schmidbaur, N. Rösch: 
Stability of Main-Group Element-Centered Gold Cluster Cations, J. Am. Chem. Soc. 116, 8241-8248 (1994). DOI: 10.1021/ja00097a034

[133] D. A. van Leeuwen, J. M. van Ruitenbeek, L. J. de Jongh, A. Ceriotti, G. Pacchioni, G. Longoni, O. D. Häberlen, N. Rösch: 
Quenching of Magnetic Moments by Ligand-Metal Interactions in Nano-sized Magnetic Metal Clusters, Phys. Rev. Lett. 73, 1432-1435 (1994). DOI: 10.1103/PhysRevLett.73.1432

[132] N. Rösch, M. C. Zerner: 
Calculation of Dispersion Energy Shifts in Molecular Electronic Spectra, J. Phys. Chem. 98, 5817-5823 (1994). DOI: 10.1021/j100074a004

[131] I. Wilhelmy, N. Rösch: 
Molecular Photoionization Cross Sections by the Lobatto Technique. II. Core Level Photoionization, Chem. Phys. 185, 317-332 (1994). DOI: 10.1016/0301-0104(94)00141-3

[130] O. D. Häberlen, S.-C. Chung, N. Rösch: 
On the Metallic Droplet Model for Successive Ionization Potentials of Metal Clusters-Relativistic Electronic Structure Investigations of the Icosahedral Gold Cluster Au₅₅, Ber. Bunsenges. Phys. Chem. 98, 882-885 (1994). DOI: 10.1002/bbpc.19940980622

[129] G. Pacchioni, S.-C. Chung, S. Krüger, N. Rösch: 
On the Evolution of Cluster to Bulk Properties: a Theoretical LCGTO-LDF Study of Free and Coordinate Ni_n Clusters (n = 6 - 147), Chem. Phys. 184, 125-137 (1994). DOI: 10.1016/0301-0104(94)00104-9

[128] K. M. Neyman, N. Rösch: 
Structural and Vibrational Properties of Ni(111)/NO Adsorption Complexes: a LCGTO-LDF Model Cluster Investigation, Surf. Sci. 307-309, 1193-1199 (1994). DOI: 10.1016/0039-6028(94)91563-6

[127] M. G. Ramsey, D. Steinmüller, F. P. Netzer, S. Köstlmeier, J. Lauber, N. Rösch: 
Adsorption of CN on Ni(110): An Experimental and Theoretical Study, Surf. Sci. 307-309, 82-88 (1994). DOI: 10.1016/0039-6028(94)90374-3

[126] U. Birkenheuer, J. C. Boettger, N. Rösch: 
Charge Separation and Covalent Bonding in Metal Oxide Surfaces: A Local Density Functional Study on the MgO(001) Surface, J. Chem. Phys. 100, 6826-6836 (1994). DOI: 10.1063/1.467042

[125] L. Ackermann, N. Rösch: 
Chemisorption of Sulfur on Nickel: a Study of Cluster Convergence in the Linear Combination of Gaussian-Type Orbitals Local Density Functional Approach, J. Chem. Phys. 100, 6578-6590 (1994). DOI: 10.1063/1.467067

[124] G. Pacchioni, N. Rösch: 
Modeling of Supported Metal Clusters. A Density Functional Study of CO Chemisorption on Ni Clusters Deposited on Alumina, Surf. Sci. 306, 169-178 (1994). DOI: 10.1016/0039-6028(94)91195-9

[123] K. M. Neyman, N. Rösch, K. L. Kostov, P. Jacob, D. Menzel: 
Structural Features of the NO/Ru(001) Adsorption Complexes: A LCGTO-LDF Model Cluster Analysis of HREELS Data, J. Chem. Phys. 100, 2310-2321 (1994). DOI: 10.1063/1.466529

[122] I. Wilhelmy, L. Ackermann, A. Görling, N. Rösch: 
Molecular Photoionization Cross Sections based on the Lobatto Method. I.Valence Photoionization, J. Chem. Phys. 100, 2808-2820 (1994). DOI: 10.1063/1.466475

Contribution to a multi-authored volume

[121] N. Rösch, G. Pacchioni: Electronic Structure of Metal Clusters and Metal Cluster Compounds, in: Clusters and Colloids-From Theory to Applications, G. Schmid (ed.), Verlag Chemie, Weinheim, 1994, S. 5-88.

1993

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Publications in journals with reviewing

[120] K. Neyman, N. Rösch:
Vibrational Characteristics of Adsorption Complexes on the Surface of Ionic Crystals: LCGTO-LDF Cluster Models of MgO/CO, J. Mol. Struct. 293, 303-306 (1993). DOI: 10.1016/0022-2860(93)80073-5

[119] S. Krüger, N. Rösch:
Embedding Effects on Core Level Shifts of Surface Cluster Models, Chem. Phys. Lett. 216, 435-440 (1993). DOI: 10.1016/0009-2614(93)90123-I

[118] T. Fox, M. Kotzian, N. Rösch: 
Design of Rigid Donor-Acceptor Systems with a Low-Lying Charge-Transfer State. An INDO Model Study of Barrelene Based Compounds, J. Phys. Chem. 97, 11420-11426 (1993). DOI: 10.1021/j100146a014

[117] K. M. Neyman, N. Rösch: 
Bonding and Vibration of CO Molecules Adsorbed on Low-Coordinated Surface Sites of MgO: A LCGTO-LDF Cluster Investigation, Surf. Sci. 297, 223-234 (1993). DOI: 10.1016/0039-6028(93)90266-M

[116] K. M. Neyman, N. Rösch: 
Bonding and Vibrations of CO Molecules Adsorbed at Transition Metal Impurity Sites on the MgO(001) Surface. A Density Functional Model Cluster Study, Chem. Phys. 177, 561-570 (1993). DOI: 10.1016/0301-0104(93)80033-6

[115] T. Fox, N. Rösch, J. Cortes, H. Heitele: 
On the Electronic Structure of Barrelene-Based Rigid Organic Donor-Acceptor Systems. A Comparison of INDO/S-CI Calculations with Absorption and Fluorescence Emission Spectra, Chem. Phys. 175, 357-367 (1993). DOI: 10.1016/0301-0104(93)85164-4

[114] N. Rösch, L. Ackermann, G. Pacchioni: 
Metal-Metal Bonding in Free and Ligated Nickel Clusters, Inorg. Chem. 32, 2963-2964 (1993). DOI: 10.1021/ic00065a027

[113] M. A. Chesters, D. Lennon, L. Ackermann, O. D. Häberlen, S. Krüger, N. Rösch: 
The Adsorption of Sulfer on Nickel: an Electron Energy Loss Spectroscopy Investigation of Ni(110)/c(2x2)S and LCGTO-LDF Cluster Model Study, Surf. Sci. 291, 177-184 (1993). DOI: 10.1016/0039-6028(93)91489-C

[112] O. D. Häberlen, N. Rösch: 
Effect of Phosphine Substituents in Gold(I) Complexes: A Theoretical Study of MeAuPR₃, R = H, Me, Ph, J. Phys. Chem. 97, 4970-4973 (1993). DOI: 10.1021/j100121a019

[111] K. M. Neyman, N. Rösch: 
Negatively Charged μ₃-ON Species on Ag(111): A LCGTO-LDF Cluster Analysis of HREELS Data, Surf. Sci. 287/288, 64-68 (1993). DOI: 10.1016/0039-6028(93)90743-4

[110] A. Görling, L. Ackermann, J. Lauber, P. Knappe, N. Rösch: 
On the Coadsorption of CO and Alkali Atoms at Transition-Metal Surfaces. A LCGTO-LDF Cluster Study, Surf. Sci. 286, 26-45 (1993). DOI: 10.1016/0039-6028(93)90553-V

[109] G. A. Bowmaker, M. Pabst, N. Rösch, H. Schmidbaur: 
Electronic Structure of Octahedral Copper(I) Cluster Complexes: [H₆Cu₆(PH₃)₆] and [CCu₆(PH₃)₆]²⁺, Inorg. Chem. 32, 880-887 (1993). DOI: 10.1021/ic00058a022

[108] T. Fox, N. Rösch, R. J. Zauhar: 
Electrostatic Solvent Effects on the Electronic Structure of Ground and Excited States of Molecules. Applications of a Cavity Model Based upon a Finite Element Method, J. Comp. Chem. 14, 253-262 (1993). DOI: 10.1002/jcc.540140302

[107] N. Rösch, O. D. Häberlen, B. I. Dunlap: 
Bonding in Endohedral Metal-Fullerene Complexes: f-Orbital Covalency in Ce C₂₈, Angew. Chem. Int. Ed. Engl. 32, 108-110 (1993); DOI: 10.1002/anie.199301081 Angew. Chemie 105, 78-81 (1993). DOI: 10.1002/ange.1]9931050113

Contribution to a multi-authored volume

[106] N. Rösch, K. M. Neyman, U. Birkenheuer: 
Density Functional Investigations of Adsorption at Metal Oxide Surfaces, in: Adsorption on Ordered Surfaces of Ionic Solids and Thin Films, H.-J. Freund and E. Umbach (eds.), Springer Series in Surface Sciences, Bd. 33, Heidelberg, 1993, S. 206-218.

Editor of a journal volume

D. Menzel, N. Rösch (eds.):
The Interaction of Molecules with Metal and Metal Oxide Surfaces, Chemical Phy­sics, Special Issue, Vol. 177, No. 1, 1993.

Textbook (in German) 

N. Rösch: 
Mathematik für Chemiker. Eine Einführung, Springer-Verlag, Heidelberg 1993, X + 457 S.

1992

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Publications in journals with reviewing

[105] M. Kotzian, N. Rösch, M. C. Zerner: 
Intermediate Neglect of Differential Overlap Spectroscopic Studies on Lanthanide Complexes. I. Spectroscopic Parametrization and Application to Diatomic Lanthanide Oxides LnO (Ln = La, Ce, Gd, and Lu), Theor. Chim. Acta 81, 201-222 (1992). DOI: 10.1007/BF01118562

[104] T. Fox, N. Rösch: 
On the Cavity Model for Solvent Shifts of Excited States-a Critical Appraisal, J. Mol. Struct. (THEOCHEM) 276, 279-297 (1992). DOI: 10.1016/0166-1280(92)80037-M

[103] K. M. Neyman, N. Rösch: 
Lateral Interaction Between Adsorbates at Ionic Surfaces: Theoretical Investigation of the CO Vibrational Frequency Shift at MgO(001), Ber. Bunsenges. Phys. Chem. 96, 1711-1715 (1992). DOI: 10.1002/bbpc.19920961136

[102] O. D. Häberlen, N. Rösch, B. I. Dunlap: 
Are Endohedral Metal(IV)C₂₈ Compounds Hypervalent?, Chem. Phys. Lett. 200, 418-423 (1992). DOI: 10.1016/0009-2614(92)87014-G

[101] K. M. Neyman, N. Rösch: 
CO Bonding and Vibrational Modes on a Perfect MgO(001) Surface: LCGTO-LDF Model Cluster Investigations, Chem. Phys. 168, 267-280 (1992). DOI: 10.1016/0301-0104(92)87161-2

[100] L. Ackermann, N. Rösch: 
Cyanogen on Ni(110): A Model Cluster Study Using the LCGTO-LDF Method, Chem. Phys. 168, 259-266 (1992). DOI: 10.1016/0301-0104(92)87160-B

[99] L. Ackermann, N. Rösch, B. I. Dunlap, G. Pacchioni: 
Electronic and Magnetic Properties of Organometallic Clusters: From the Molecular to the Metallic State, Int. J. Quantum Chem: Quantum Chem. Symp. 26, 605-619 (1992). DOI: 10.1002/qua.560440854

[98] T. Fox, M. Kotzian, N. Rösch: 
On the Electronic Structure of Barrelene Based Rigid Organic Donor-Acceptor Systems. An INDO Model Study Including Solvent Effects, Int. J. Quantum Chem: Quantum Chem. Symp. 26, 551-561 (1992). DOI: 10.1002/qua.560440850

[97] B. Reichert, N. Rösch: 
Alkali Adsorption on the Al(001) Surface. A Theoretical Study, Z. Physik B 89, 355-359 (1992). DOI: 10.1007/BF01318168

[96] B. I. Dunlap, O. D. Häberlen, N. Rösch: 
Asymmetric Localization of Titanium in C₂₈, J. Phys. Chem. 96, 9095-9097 (1992). DOI: 10.1021/j100202a003

[95] O. D. Häberlen, N. Rösch: 
A Scalar-Relativistic Extension of the Linear Combination of Gaussian-Type Orbitals Local Density Functional Method: Application to AuH, AuCl, and Au₂ , Chem. Phys. Lett. 199, 491-496 (1992). DOI:10.1016/0009-2614(92)87033-L

[94] N. Rösch, L. Ackermann, G. Pacchioni: 
Electronic Structure and Properties of Nickel Clusters: Ni₆, Ni₈, Ni₁₉, and Ni₄₄, Chem. Phys. Lett. 199, 275-280 (1992). DOI: 10.1016/0009-2614(92)80118-U

[93] V. Jahns, S. Köstlmeier, M. Kotzian, N. Rösch, P. L. Watson: 
On the Agostic Interaction in Lanthanide Phenylene Complexes. An INDO Study of [(Cp*₂M)₂C₆H₄] (M = Sc, Lu) Employing an Energy-Partitioning Analysis, Int. J. Quantum Chem. 44, 853-867 (1992). DOI: 10.1002/qua.560440514

[92] G. Pacchioni, L. Ackermann, N. Rösch: 
Chemical Bonding in Low-, Medium-, and High-Nuclearity Nickel Carbonyl Clusters, Gazz. Chim. Ital. 122, 205-214 (1992).

[91] M. Kotzian, N. Rösch: 
Electronic Structure of Hydrated Cerium(III). An INDO/S-CI Molecular Orbital Study Including Spin-Orbit Interaction, J. Phys. Chem. 96, 7288-7293 (1992). DOI: 10.1021/j100197a028

[90] M. Weinelt, W. Huber, P. Zebisch, H.-P. Steinrück, B. Reichert, U. Birkenheuer, N. Rösch: 
Ethylene Adsorbed on Ni(110): An Experimental and Theoretical Determination of the Two-Dimensional Band structure, Phys. Rev. B 46. 1675-1686 (1992). DOI: 10.1103/PhysRevB.46.1675

[89] G. Rangelov, U. Bischler, N. Memmel, E. Bertel, V. Dose, M. Pabst, N. Rösch: 
Coadsorption of CO and H on Ni(110): Evidence for a Strong Local CO-H Interaction, Surf. Sci. 273, 61-72 (1992). DOI: 10.1016/0039-6028(92)90276-C

[88] M. Weinelt, W. Huber, P. Zebisch, H.-P. Steinrück, M. Pabst, N. Rösch: 
The Electronic Structure of Ethylene on Ni(110). An Experimental and Theoretical Study, Surf. Sci. 271, 539-554 (1992). DOI: 10.1016/0039-6028(92)90915-S

[87] T. Fox, N. Rösch: 
The Calculation of the Solvatochromic Shift: the n-π* Transition of Acetone, Chem. Phys. Lett. 191, 33-37 (1992). DOI: 10.1016/0009-2614(92)85364-G

[86] N. Rösch, L. Ackermann, G. Pacchioni: 
Developing Magnetic and Metallic Behavior in High-Nuclearity Nickel Cluster Carbonyls. A LCGTO-LDF Study of [Ni₉(CO)₁₈]^n-, [Ni₁₀Ge(CO)₂₀]^n-, [Ni₃₂C₆(CO)₃₆]^n- and [Ni₄₄(CO)₄₈]^n- compounds, J. Am. Chem. Soc. 114, 3549-3555 (1992). DOI: 10.1021/ja00035a060

[85] N. Rösch, O. Häberlen: 
Reply to the comment on: Relativistic Linear Combination of Gaussian-Type Orbitals Density Functional Method Based on a Two-Component Formalism with External Field Projectors, J. Chem. Phys. 96, 6322-6323 (1992). DOI: 10.1063/1.462626

[84] N. Rösch, I. Wilhelmy: 
Representation of Electronic Wavefunctions by Lobatto Shape Functions: Application to the Photoionization Cross Section of H₂ ⁺, Chem. Phys. Lett. 189, 499-504 (1992). DOI: 10.1016/0009-2614(92)85240-B

[83] G. A. Bowmaker, D. E. Ellis, G. L. Goodman, O. Häberlen, A. Görling, N. Rösch: 
A Molecular Orbitals Studies of Bonding and Ionization Energies in Pentavalent Uranium Imide/Amide Complexes, Inorg. Chem. 31, 577-581 (1992). DOI: 10.1021/ic00030a010

[82] M. G. Ramsey, D. Steinmüller, F. P. Netzer, M. Neuber, L. Ackermann, J. Lauber, N. Rösch: 
Cyanogen on Ni(110): an Experimental and Theoretical Study, Surf. Sci. 260, 163-174 (1992). DOI: 10.1016/0039-6028(92)90029-6

Contribution to a multi-authored volume

[81] M. Weinelt, P. Zebisch, W. Huber, M. Pabst, U. Birkenheuer, B. Reichert, N. Rösch, H.-P. Steinrück: 
On the Adsorption of Ethylene on Ni(110), Proc. Symposium on Surface Science , M. Alnot, J.J. Ehrhardt, C. Launois, B. Mutaftschiev and M. R. Temphre (eds.), La Plagne, 1992, S. 276-279.

[80] N. Rösch: 
Chemisorption on Metal Surfaces: Cluster Model Studies Based on the LCGTO-LDF Method, in: Cluster Models for Surface and Bulk Phenomena, G. Pacchioni, P. S. Bagus and F. Parmigiani (eds.), NATO Advanced Study Institute, Series B, Physics; Vol. 283, Plenum Press, New York, 1992, S. 251-266.

1991

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Publications in journals with reviewing

[79] N. Rösch, L. Ackermann, G. Pacchioni, B. I. Dunlap: 
Paramagnetism of High Nuclearity Metal Cluster Compounds as Derived from Local Density Functional Calculations, J. Chem. Phys. 95, 7004-7007 (1991). DOI: 10.1063/1.461045

[78] A. Görling, N. Rösch, D. E. Ellis, H. Schmidbaur: 
Electronic Structure of Main-Group-Element-Centered Octahedral Gold Clusters, Inorg. Chem. 30, 3986-3994 (1991). DOI: 10.1021/ic00021a005

[77] T. Fox, N. Rösch: 
Modeling of the Geometry of Densely Packed Chemisorbed Overlayers: Small Organic Molecules on Ni(110) and Pd(110), Surf. Sci. 256, 159-170 (1991). DOI: 10.1016/0039-6028(91)91211-F

[76] M. Kotzian, N. Rösch, M. C. Zerner: 
An INDO/S-CI Treatment Including Spin-Orbit Interaction Based on Rumer Spin Functions. Application to the Hydrated Cerium Ion, Int. J. Quantum Chem: Quantum Chem. Symp. 25, 545-555 (1991). DOI: 10.1002/qua.560400848

[75] M. Kotzian, N. Rösch: 
Intermediate Neglect of Differential Overlap Spectroscopic Studies on Lanthanide Complexes: Diatomic Lanthanide Oxides PrO and TmO, J. Mol. Spec. 147, 346-358 (1991). DOI: 10.1016/0022-2852(91)90060-N

[74] U. Birkenheuer, N. Rösch, S. B. Trickey, J. Noffke: 
Structural Optimization and d-band Holes in Cu Monolayers, Z. Physik B 83, 267-271 (1991). DOI: 10.1007/BF01309428

[73] M. Kotzian, N. Rösch: 
The Electronic Structure of Diatomic Cerium Oxide: An INDO/S-CI Molecular Orbital Study, Eur. J. Solid State Inorg. Chem. 28, 127-130 (1991).

[72] N. Rösch, T. Fox, F. P. Netzer, M. G. Ramsey, D. Steinmüller: 
Modeling of Lateral Interactions in Densely Packed Adsorbate Overlayers: How far do Chemisorbed C₂N₂ Molecules Tilt on a Ni(110) Surface?, J. Chem. Phys. 94, 3276-3279 (1991). DOI: 10.1063/1.459799

1990

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Publications in journals with reviewing 

[71] P. Knappe, N. Rösch: 
Relativistic Linear Combination of Gaussian-Type Orbitals Density Functional Method Based on a Two-Component Formalism with External Field Projectors, J. Chem. Phys. 92, 1153-1162 (1990). DOI: 10.1063/1.458177

[70] A. Görling, N. Rösch: 
Molecular Photo Cross Sections with the LCGTO-Xa Method Using Stieltjes Imaging, J. Chem. Phys. 93, 5563-5572 (1990). DOI: 10.1063/1.459626

[69] L. Ackermann, A. Görling, N. Rösch: 
Atomic Photo Cross Sections Based on the Logarithmic Derivative Variational Principle: Application of Lobatto Shape Functions, J. Phys. B: At. Mol. Opt. Phys. 23, 2485-2495 (1990). DOI: 10.1088/0953-4075/23/15/016

[68] G. Pacchioni, N. Rösch: 
Electronic Structure of Nickel Carbonyl Cluster: Chemical Bonding and Spectroscopy of [Ni₅(CO)₁₂]^2-, [Ni₆(CO)₁₂]^2-, and [Ni₈C(CO)₁₆]^2- Study by the LCGTO-LDF Method, Inorg. Chem. 29, 2901-2908 (1990). DOI: 10.1021/ic00341a009

[67] N. Rösch, A. Görling, P. Knappe, J. Lauber: 
On the Alkali-Induced Vibrational Frequency Shift of CO Chemisorbed on Transition Metal Surfaces, Vacuum 41, 150-152 (1990). DOI: 10.1016/S0042-207X(05)80142-3

Contribution to a multi-authored volume

[66] B. I. Dunlap, N. Rösch: 
The Gaussian-Type Orbitals Density-Functional Approach to Finite Systems, in: Density Functional Theory of Many-Fermion Systems, S. B. Trickey (ed.), Adv. Quantum Chem. 21, 317-339 (1990).

1989

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Publications in journals with reviewing

[65] E. Bertel, N. Memmel, W. Jacob, V. Dose, F. P. Netzer, G. Rosina, G. Rangelov, G. Astl, N. Rösch, P. Knappe, B. I. Dunlap, W. Saalfeld:
Alkali Metal Oxides: II. Unoccupied and Excited States, Phys. Rev. B 39, 6087-6095 (1989). DOI: 10.1103/PhysRevB.39.6087

[64] P. Knappe, N. Rösch: 
On the Agostic Interaction in TiCl₃CH₃ and RelatedCompounds: a Linear Combination of Gaussian-Type Orbitals Xα Study, J. Organometal. Chem. 359, C5-C8 (1989). DOI: 10.1016/0022-328X(89)85261-1

[63] N. Memmel, G. Rangelov, E. Bertel, V. Dose, K. Kometer, N. Rösch: 
Carbon Monoxide Chemisorption on a Nickel Surface: An Investigation of Unoccupied Bands, Phys. Rev. Lett. 63, 1884-1887 (1989). DOI: 10.1103/PhysRevLett.63.1884

[62] N. Rösch, A. Görling, D. E. Ellis, H. Schmidbaur: 
Aurophilicity as Concerted Effect - Relativistic MO Calculations on Carbon-Centered Gold Clusters, Angew. Chemie 101 (1989) 1410-1412; Angew. Chem. Int. Ed. Engl. 28, 1357-1360 (1989). DOI: 10.1002/anie.198913571

[61] M. Kotzian, N. Rösch, H. Schröder, M. C. Zerner: 
Optical Spectra of Transition Metal Carbonyls: Cr(CO)₆, Fe(CO)₅, Ni(CO)₄, J. Am. Chem. Soc. 111, 7687 -7696 (1989). DOI: 10.1021/ja00202a004

[60] M. Kotzian, N. Rösch, R. M. Pitzer, M. C. Zerner: 
A Spin-Orbit Enhanced INDO/S CI Technique: Application to Main Group and Transition Metal Heteronuclear Diatomic Molecules, Chem. Phys. Lett. 160, 168-174 (1989). DOI: 10.1016/0009-2614(89)87577-3

[59] B. I. Dunlap, N. Rösch: 
On the Gaussian-Type Orbital Approach to Local Density Functional Theory, J. Chim. Phys. 86, 671-688 (1989). DOI: 10.1051/jcp/1989860671

[58] N. Rösch, P. Sandl, P. Knappe, A. Görling, B. I. Dunlap: 
On the Splitting of the CO 1π Level in the Chemisorption System CO/Ni(111): Substrate or Lateral Interaction?, Z. Physik D 12, 547-550 (1989). DOI: 10.1007/BF01427015

Contribution to a multi-authored volume

[57] N. Rösch, P. Knappe, P. Sandl, A. Görling, B. I. Dunlap: 
Recent Developments of the LCGTO-Xα Method for Transition Metal Model Clusters, in: The Challenge of d and f Electrons. Theory and Computation, D. R. Salahub and M. C. Zerner (eds.), ACS Symposium Series no. 394, Washington, 1989, S. 180-198.

[56] N. Rösch, P. Knappe: 
LCGTO-Xα Study on the Agostic Interaction in Cl₃TiCH₃, in: The Challenge of d and f Electrons. Theory and Computation, D. R. Salahub and M. C. Zerner (eds.), ACS Symposium Series no. 394, Washington, 1989, S. 37-38.

1988

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Publications in journals with reviewing

[55] E. Bertel, N. Memmel, W. Jacob, V. Dose, F. P. Netzer, G. Rosina, G. Rangelov, G. Astl, N. Rösch, P. Knappe, B. I. Dunlap, W. Saalfeld:
Alkali Metal Oxides: Occupied, Unoccupied and Excited States, Appl. Phys. A 47, 87-89 (1988). DOI: 10.1007/BF00619703

[54] N. Rösch, P. Sandl, A. Görling, P. Knappe: 
Towards a Chemisorption Cluster Model Using the LCGTO-Xα Method: Application to Ni(100)/Na, Int. J. Quantum Chem: Quantum Chem. Symp. 22, 275-285 (1988). DOI: 10.1002/qua.560340832

[53] N. Rösch, P. Knappe, B. I. Dunlap, E. Bertel, F. P. Netzer: 
Highly Localised Excitons in Sodium Halides: a Linear Combination of Gaussian-Type Orbitals Xα Model Cluster Study, J. Phys. C: Solid State Phys. 21, 3423-3436 (1988). DOI: 10.1088/0022-3719/21/18/008

1987

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Publications in journals with reviewing

[52] D. Hohl, D. E. Ellis, N. Rösch: 
A Relativistic Muffin-Tin Free Xα Molecular Orbital Study of Metal Tetrakis Tetrahydroborates: M(BH₄)₄, M = Zr, U, Inorg. Chim. Acta 127, 195-202 (1987). DOI: 10.1016/S0020-1693(00)82120-9

[51] P. Pyykkö, A. Görling, N. Rösch: 
A Transparent Interpretation of the Relativistic Contribution to the NMR'Heavy Atom' Chemical Shift, Molec. Phys. 61, 195-205 (1987). DOI: 10.1080/00268978700101071

[50] J. C. Green, D. Hohl, N. Rösch: 
(Cyclopentadienyl)Lanthanide Compounds Ln(C₅Me₅)₂ (Ln = Sm, Eu, Yb): Photoelectron Spectra and Molecular Orbital Calculations, Organometallics 6, 712-720 (1987). DOI: 10.1021/om00147a006

[49] N. Rösch, H. Jörg, M. Kotzian: 
Photofragments of Ni(CO)₄: a Linear Combination of Gaussian-Type Orbitals (LCGTO) Xα Study, J. Chem. Phys. 86, 4038-4045 (1987). DOI: 10.1063/1.452736

[48] J. C. Culberson, P. Knappe, N. Rösch, M. C. Zerner:
An Intermediate Neglect of Differential Overlap (INDO) Technique for Lanthanide Complexes: Studies on Lanthanide Halides, Theor. Chim. Acta 71, 21-39 (1987). DOI: 10.1007/BF00538479

Contribution to a multi-authored volume

[47] H. Schröder, B. Rager, S. Metev, N. Rösch, H. Jörg:
Photochemistry of Transition Metal Complexes, in: Interfaces Under Laser Irradiation, L. D. Laudé, D. Bäuerle and M. Wautelet (eds.), NATO Advanced Study Institute Series, Martinus Nijhoff Publishers, Dordrecht 1987, S. 255-276.1986

1986

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Publications in journals with reviewing

[46] N. Rösch, P. Pyykkö: 
On the Relativistic Theory of Nuclear Spin-Spin Coupling Constants: Time-Reversal Symmetry Aspects and Applications to Some Heavy-Element Fluorides, Molec. Phys. 57, 193-200 (1986). DOI: 10.1080/00268978600100151

[45] P. Hofmann, N. Rösch, H. R. Schmidt: 
Electronic Structure of [(η⁵-C₅Me₅)₃Re₃(μ-O)₆]²⁺ and of Related Early Transition Metal Arene Clusters, Inorg. Chem. 25, 4470-4478 (1986). DOI: 10.1021/ic00245a006

[44] N. Rösch, M. Kotzian, H. Jörg, H. Schröder, B. Rager, S. Metev:
Visible Transients in Gas Phase UV Photolysis of Transition Metal Compounds: Experimental and Theoretical Results for Nickel Carbonyl (Ni(CO)₄), J. Am. Chem. Soc. 108, 4238-4239 (1986). DOI: 10.1021/ja00274a073

[43] D. Hohl, N. Rösch: 
On the Electronic Structure of Metal Tetrakis Tetrahydroborates: Quasi-Relativistic Xa-SW Study of M(BH₄)₄, (M= Zr, Hf, Th, U), Inorg. Chem. 25, 2711-2718 (1986). DOI: 10.1021/ic00236a012

[42] P. Hofmann, N. Rösch:
Theoretical Evidence for a Paramagnetic Ground State of the Cluster Ion [(η⁵-C₅Me₅)₃Re₃ (μ₂-O)₆]²⁺, J. Chem. Soc. Chem. Comm. 843-844 (1986). DOI: 10.1039/C39860000843

[41] N. Rösch, H. Jörg: 
A Linear Combination of Gaussian-Type Orbitals (LCGTO) Xα Study of Ferrocene: the Metal-to-Ring Distance and Ionization Potentials, J. Chem. Phys. 84, 5967-5968 (1986). DOI: 10.1063/1.450854

[40] R. A. Andersen, J. M. Boncella, C. J. Burns, J. C. Green, D. Hohl, N. Rösch: 
Electronic Structure of Divalent Bis(cyclopentadienyl) Lanthanide Compounds: Photoelectron Spectra and Molecular Orbital Calculations, J. Chem. Soc. Chem. Comm. 405-407 (1986). DOI: 1 0.1039/C39860000405

[39] H. Jörg, N. Rösch: 
Applications of the LCGTO-Xα Method to Chemisorption Studies: the Cluster Ni₂CO, Int. J. Quantum Chem: Quantum Chem. Symp. 19, 747 (1986). DOI: 10.1002/qua.560280872

Contribution to a multi-authored volume

[38] N. Rösch, H. Jörg, B. I. Dunlap: Applications of the LCGTO-Xa Method to Transition Metal Carbonyls, in: Quantum Chemistry: the Challenge of Transition Metals and Coordination Chemistry, A. Veillard (ed.), NATO Advanced StudyInstitute, Series C, Vol. 176, Reidel Publishing Company, Dordrecht 1986, S. 179-187.

1985 and earlier

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[37] H. Jörg, N. Rösch:
LCGTO-Xα Model Cluster Study for the Chemisorption of CO on Twofold Bridging Sites of Ni Surfaces, Surf. Sci. 163, L627-L634 (1985). DOI: 10.1016/0039-6028(85)90836-2

[36] A. Streitwieser, Jr., S. A. Kinsley, J. T. Rigsbee, I. L. Fragala, E. Ciliberto, N. Rösch:
Photoelectron Spectra and Bonding in Cerocene, Bis-(π-[8]annulene) cerium(IV), J. Am. Chem. Soc. 107, 7786-7788 (1985). DOI: 10.1021/ja00311a108

[35] H. Jörg, N. Rösch: 
On the Bonding in Transition Metal Compounds: a Comparison of LDF and HF Results for Ni(CO)₄, Chem. Phys. Lett. 120, 359-362 (1985). DOI: 10.1016/0009-2614(85)85619-0

[34] H. Jörg, N. Rösch, J. R. Sabin, B. I. Dunlap:
Basis Sets in the LCAO-Xα Method. on the Use of Bond-Centered Basis Functions in Second-Row Homonuclear Diatomics, Chem. Phys. Lett. 114, 529-535 (1985). DOI: 10.1016/0009-2614(85)85135-6 

[33] W. Schott, E. Zech, N. Rösch:
Magnetic Field Optimization and Beam Dynamics Calculations for SuSe, in: Computing in Accelerator Design and Operation, W. Busse and R. Zelazny (eds.), Lecture Notes in Physics, Vol. 215, Springer-Verlag, Berlin, 1984, S. 193-198.

[32] N. Rösch:
Comparison of Non-Relativistic and Quasirelativistic SCF-Xα Scattered-Wave Calculations of Uranocene, Thorocene and Cerocene, Inorg. Chim. Acta 94, 297-299 (1984). DOI: 10.1016/S0020-1693(00)84885-9

[31] A. Schichl, D. Menzel, N. Rösch:
Shape Resonance Energies in the Xα Scattered-Wave Cluster Model. A Study of CO and N₂ Adsorbed on Ni Surfaces, Chem. Phys. Lett. 105, 285-289 (1984). DOI: 10.1016/0009-2614(84)85031-9

[30] A. Schichl, N. Rösch: 
SCF-Xα Scattered Wave Cluster Study for Molecularly Adsorbed NO on Nickel, Surf. Sci. 137, 261-279 (1984). DOI: 10.1016/0039-6028(84)90688-5

[29] N. Rösch: 
QATREX: Relativistic Extended Hückel (REX) Program Employing Time Reversal Symmetry via Quaternionic Algebra, QCPE Bull. 3, 468 (1983).

[28] N. Rösch, A. Streitwieser, Jr.: 
Quasi-Relativistic SCF-Xα Scattered-Wave Study of Uranocene, Thorocene and Cerocene, J. Am. Chem. Soc. 105, 7237-7240 (1983). DOI: 10.1021/ja00363a004

[27] N. Rösch: 
Time Reversal Symmetry, Kramers' Degeneracy and the Algebraic Eigenvalue Problem, Chem. Phys. 80, 1-5 (1983). DOI: 10.1016/0301-0104(83)85163-5

[26] A. Schichl, N. Rösch, D. Menzel: 
SCF-Xα Scattered Wave Model Cluster Calculations for the Adsorption Systems CO/Ni and N₂/Ni, Chem. Phys. 65, 225-237 (1982). DOI: 10.1016/0301-0104(82)85071-4

[25] G. Thornton, N. Rösch, N. Edelstein:
Quasi-Relativistic SCF Xα Study of Octahedral 5f¹ complexes, Inorg. Chem. 19, 1304-1307 (1980). DOI: 10.1021/ic50207a039

[24] G. Thornton, N. Edelstein, N. Rösch, R. G. Egdell, D. R. Woodwark: 
The Electronic Structure of UCl₆: Photoelectron Spectra and Scattered Wave Xa Calculations, J. Chem. Phys. 70, 5218-5221 (1979). DOI: 10.1063/1.437313

[23] N. Rösch, A. Streitwieser, Jr.: 
SCF-Xα Scattered Wave MO Study of Thorocene and Uranocene, J. Organometal. Chem. 145, 195-200 (1978). DOI: 10.1016/S0022-328X(00)91124-0

[22] K. D. Hänsel, N. Rösch:
On the Algebraic Approximation of Scattering Wave Functions for Molecular Systems, Theor. Chim. Acta (Berl.) 46, 143-155 (1977). DOI: 10.1007/BF00548089

[21] N. Rösch:
The SCF-Xα Scattered-Wave Method With Applications to Molecules and Surfaces, in: Electrons in Finite and Infinite Systems, P. Phariseau and L. Scheire (eds.), NATO Advanced Study Institute, Series B, Vol. 24, Plenum Press, New York, 1977, S. 1-143.

[20] K. Schwarz, N. Rösch:
Effect of Carbon Vacancies in NbC on Superconductivity, J. Phys. C, 9, L433-L437 (1976). DOI: 10.1088/0022-3719/9/16/005

[19] N. Rösch, J. Ladik: 
Band Structure of One-Dimensional Polymers via an SCF-Xα Scattered-Wave Method. I. General Formalism, Chem. Phys. 13, 285-298 (1976). DOI: 10.1016/0301-0104(76)80011-0

[18] N. Rösch, D. Menzel: 
SCF-Xα-SW Model Calculations for Metal Clusters of Nickel, Copper and Silver and for the Oxygen Chemisorption on these Metals, Chem. Phys. 13, 243-256 (1976). DOI: 10.1016/0301-0104(76)80007-9

[17] N. Rösch, K. H. Johnson: 
The Bonding of Ethylene to Titanium Halides: an SCF-Xα Scattered Wave Study of Clusters Relevant to Ziegler-Natta Catalysts, J. Mol. Catal. 1, 395-410 (1975/76). DOI: 10.1016/0304-5102(76)85001-8

[16] N. Rösch, V. H. Smith, Jr., M. H. Whangbo: 
SCF-Xα Scattered-Wave Studies of Bonding and Ionization Potentials. 2. Higher Valence State Sulfur Compounds, Inorg. Chem. 15, 1768-1775 (1976). DOI: 10.1021/ic50162a006

[15] N. Rösch, T. N. Rhodin:
Calculation of the Electronic Structure of Ethylene Bonded to Diatomic Nickel and Correlation With Ni-C₂H₄ Photoemission Data, Disc. Faraday Soc. 58, 28-34 (1975). DOI: 10.1039/DC9745800028

[14] A. P. Mortola, J. W. Moskowitz, N. Rösch, C. D. Cowan, H. B. Gray:
Electronic Structure of Re₂Cl₈ ^2-, Chem. Phys. Lett. 32, 283-286 (1975). DOI: 10.1016/0009-2614(75)85125-6

[13] N. Rösch, R. Hoffmann: 
Geometry of Transition-Metal Complexes With Ethylene or Allyl Groups as the Only Ligands, Inorg. Chem. 13, 2656-2666 (1974). DOI: 10.1021/ic50141a023

[12] N. Rösch, M. A. Ratner: 
Model for the Effect of a Condensed Phase on the Infrared Spectra of Hydrogen-Bonded Systems, J. Chem. Phys. 61, 3344-3351 (1974). DOI: 10.1063/1.1682497

[11] A. P. Mortola, J. W. Moskowitz, N. Rösch:
Application of the Multiple-Scattering Xα Method to the Dirheniumoctachloride Anion Re₂Cl₈ ^2-, Int. J. Quantum Chem: Quantum Chem. Symp. 8, 161-167 (1974). DOI: 10.1002/qua.560080819

[10] N. Rösch, T. N. Rhodin: 
Bonding of Ethylene to Diatomic Nickel according to a Self-Consistent-Field, Xα, Scattered-Wave Model, Phys. Rev. Lett. 32, 1189-1192 (1974). DOI: 10.1103/PhysRevLett.32.1189

[9] N. Rösch, V. H. Smith, Jr., M. H. Whangbo: 
SCF-Xα Scattered-Wave Studies on Bonding and Ionization Potentials. I. Hexafluorides of Group VI Elements, J. Am. Chem. Soc. 96, 5984-5989 (1974). DOI: 10.1021/ja00826a005

[8] N. Rösch, R. P. Messmer, K. H. Johnson: 
Electronic Structure of Square-Planar Transition-Metal Complexes. II. Zeise's Anion [Pt(C₂H₄)Cl₃]^-, J. Am. Chem. Soc. 96, 3855-3860 (1974). DOI: 10.1021/ja00819a025

[7] N. Rösch, G. L. Hofacker, J. R. Sabin: 
Ion-Solvent Cluster in the Vicinity of an Electrode-Semi-Empirical SCF Model Including Image Forces, J. Chem. Phys. 60, 4009-4015 (1974). DOI: 10.1063/1.1680851

[6] N. Rösch, K. H. Johnson:
An SCF Xα Scattered-Wave Calculation of Ferrocene, Chem. Phys. Lett. 24, 179-184 (1974). DOI: 10.1016/0009-2614(74)85428-X

[5] N. Rösch, W. G. Klemperer, K. H. Johnson: 
On the Use of Overlapping Spheres in the SCF Xα Scattered-Wave Method, Chem. Phys. Lett. 23, 149-154 (1973). DOI: 10.1016/0009-2614(73)80238-6

[4] N. Rösch: 
Damped Motion in a Two-Dimensional Double Well. I. Proton Tunneling in a Hydrogen Bond, Chem. Phys. 1, 220-231 (1973). DOI: 10.1016/0301-0104(73)85016-5

[3] G. L. Hofacker, N. Rösch: 
Semi-Classical Evaluation of the Translational-Vibrational Coupling from the Potential Energy Surface of an Atom-Diatom Reaction, Ber. Bunsenges. Phys. Chem. 77, 661-664 (1973). DOI: 10.1002/bbpc.19730770902

[2] N. Rösch:
Derivation of a Master Equation for Intramolecular Relaxation Using Projection Operator Techniques in Liouville Space, Z. Naturforsch. 27a, 526-533 (1972). PDF

[1] N. Rösch: 
The Moment of Inertia at the Saddle Point of Low Energy Fission of Even-Even Nuclei, Z. Physik. 215, 368-376 (1968). DOI: 10.1007/BF01380018