Rösch Notker

Affiliations

#	Name	Period	Items
1	Technical University of Munich	1995 - 2017	43
2	Institute of High Performance Computing	2012 - 2017	4
3	Ludwig-Maximilians-Universität München	2007	1
4	Fritz Haber Institute of the Max Planck Society	2003	1

Science activity

Articles in journal - 37 , Conference attendances - 1

Articles in journal (37) More info

1	Laletina S.S. , Mamatkulov M. , Shor E.A. , Kaichev V.V. , Genest A. , Yudanov I.V. , Rösch N. Size-Dependence of the Adsorption Energy of CO on Pt Nanoparticles: Tracing Two Intersecting Trends by DFT Calculations The Journal of Physical Chemistry C. 2017. V.121. N32. P.17371-17377. DOI: 10.1021/acs.jpcc.7b05580 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
2	Shor A.M. , Laletina S.S. , Ivanova Shor E.A. , Nasluzov V.A. , Bukhtiyarov V.I. , Rösch N. Interaction of Silica-Supported Small Silver Clusters with Molecular Oxygen. A Computational Study Surface Science. 2014. V.630. P.265-272. DOI: 10.1016/j.susc.2014.08.022 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
3	Marchal R. , Yudanov I.V. , Matveev A.V. , Rösch N. Scalable Properties of Metal Clusters: A Comparative DFT Study of Ionic-Core Treatments Chemical Physics Letters. 2013. V.578. P.92-96. DOI: 10.1016/j.cplett.2013.05.063 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
4	Yudanov I.V. , Genest A. , Schauermann S. , Freund H-J. , Rösch N. Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value Nano Letters. 2012. V.12. N4. P.2134-2139. DOI: 10.1021/nl300515z publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
5	Yudanov I.V. , Genest A. , Rösch N. DFT Studies of Palladium Model Catalysts: Structure and Size Effects Journal of Cluster Science. 2011. V.22. N3. P.433-448. DOI: 10.1007/s10876-011-0392-4 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
6	Nasluzov V.A. , Ivanova-Shor E.A. , Shor A.M. , Yudanov I.V. , Rösch N. Simulation of Heterogeneous Catalysts and Catalytic Processes Using the Density Functional Method Kinetics and Catalysis. 2010. V.51. N6. P.832-842. DOI: 10.1134/S0023158410060091 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
7	Nasluzov V.A. , Shulimovich T.V. , Shor A.M. , Bukhtiyarov V.I. , Rösch N. Small Gold Species Supported on Alumina. A Computational Study of α-Al2O3(0001) and γ-Al2O3(001) Using an Embedded-Cluster Approach Physica Status Solidi (B): Basic Research. 2010. V.247. N5. P.1023-1031. DOI: 10.1002/pssb.200945452 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
8	Fischer-Wolfarth J-H. , Farmer J.A. , Flores-Camacho J.M. , Genest A. , Yudanov I.V. , Rösch N. , Campbell C.T. , Schauermann S. , Freund H-J. Particle-Size Dependent Heats of Adsorption of CO on Supported Pd Nanoparticles as Measured with a Single-Crystal Microcalorimeter Physical Review B, Condensed Matter and Materials Physics (up to 2016). 2010. V.81. N24. P.241416. DOI: 10.1103/PhysRevB.81.241416 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
9	Lim K.H. , Mohamed A.B. , Yudanov I.V. , Neyman K.M. , Bron M. , Claus P. , Rösch N. Mechanism of Selective Hydrogenation of α,β-Unsaturated Aldehydes on Silver Catalysts: A Density Functional Study The Journal of Physical Chemistry C. 2009. V.113. N30. P.13231-13240. DOI: 10.1021/jp902078c publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
10	Kozlov S.M. , Yudanov I.V. , Aleksandrov H.A. , Rösch N. Theoretical Study of Carbon Species on Pd(111): Competition Between Migration of C Atoms to the Subsurface Interlayer and Formation of Cn Clusters on the Surface PCCP: Physical Chemistry Chemical Physics. 2009. V.11. N46. P.10955-10963. DOI: 10.1039/b916855a publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
11	Mohammad A.B. , Yudanov I.V. , Lim K.H. , Neyman K.M. , Rösch N. Hydrogen Activation on Silver: A Computational Study on Surface and Subsurface Oxygen Species The Journal of Physical Chemistry C. 2008. V.112. N5. P.1628-1635. DOI: 10.1021/jp0765190 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
12	Yudanov I.V. , Metzner M. , Genest A. , Rösch N. Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Palladium Nanoclusters The Journal of Physical Chemistry C. 2008. V.112. N51. P.20269-20275. DOI: 10.1021/jp8075673 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
13	Yudanov I.V. , Matveev A.V. , Neyman K.M. , Rösch N. How the C-O Bond Breaks during Methanol Decomposition on Nanocrystallites of Palladium Catalysts Journal of the American Chemical Society. 2008. V.130. N29. P.9342-9352. DOI: 10.1021/ja078322r publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
14	Mohammad A.B. , Lim K.H. , Yudanov I.V. , Neyman K.M. , Rösch N. A Computational Study of H2 Dissociation on Silver Surfaces: The Effect of Oxygen in the Added Row Structure of Ag(110) PCCP: Physical Chemistry Chemical Physics. 2007. V.9. N10. P.1247-1254. DOI: 10.1039/b616675j publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
15	Inntam C. , Moskaleva L.V. , Yudanov I.V. , Neyman K.M. , Rösch N. Adsorption of Cu4, Ag4 and Au4 Particles on the Regular MgO(0 0 1) Surface: A Density Functional Study Using Embedded Cluster Models Chemical Physics Letters. 2006. V.417. N4-6. P.515-520. DOI: 10.1016/j.cplett.2005.10.080 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
16	Moskaleva L.V. , Matveev A.V. , Krüger S. , Rösch N. The Heat of Formation of the Uranyl Dication: Theoretical Evaluation Based on Relativistic Density Functional Calculations Chemistry - A European Journal. 2006. V.12. N2. P.629-634. DOI: 10.1002/chem.200500628 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
17	Yudanov I.V. , Neyman K.M. , Rösch N. C-O bond scission of methoxide on Pd nanoparticles: A density functional study PCCP: Physical Chemistry Chemical Physics. 2006. V.8. N20. P.2396-2401. DOI: 10.1039/b601695b publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
18	Neyman K.M. , Inntam C. , Gordienko A.B. , Yudanov I.V. , Rösch N. Adsorption of Carbon on Pd Clusters of Nanometer Size: A First-Principles Theoretical Study Journal of Chemical Physics. 2005. V.122. N17. P.174705/1-174705/9. DOI: 10.1063/1.1888385 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
19	Yudanov I.V. , Neyman K.M. , Rösch N. Density Functional Study of Pd Nanoparticles with Subsurface Impurities of Light Element Atoms PCCP: Physical Chemistry Chemical Physics. 2004. V.6. N1. P.116-123. DOI: 10.1039/b311054k publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
20	Yudanov I.V. , Sahnoun R. , Neyman K.M. , Rösch N. , Hoffmann J. , Schauerman S. , Johánek V. , Unterhalt H. , Rupprechter G. , Libuda J. , Freund H-J. CO Adsorption on Pd Nanoparticles: Density Functional and Vibrational Spectroscopy Studies The Journal of Physical Chemistry B. 2003. V.107. N1. P.255-264. DOI: 10.1021/jp022052b publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
21	Yudanov I.V. , Sahnoun R. , Neyman K.M. , Rösch N. Metal Nanoparticles as Models of Single Crystal Surfaces and Supported Catalysts: Density Functional Study of Size Effects for CO/Pd(111) Journal of Chemical Physics. 2002. V.117. N21. P.9887-9896. DOI: 10.1063/1.1516798 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
22	Gisdakis P. , Yudanov I.V. , Rösch N. Olefin Epoxidation by Molybdenum and Rhenium Peroxo and Hydroperoxo Compounds: A Density Functional Study of Energetics and Mechanisms Inorganic Chemistry. 2001. V.40. N15. P.3755-3765. DOI: 10.1021/ic010201j publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
23	Yudanov I.V. , Di Valentin C. , Gisdakis P. , Rösch N. Olefin epoxidation by mono and bisperoxo complexes of Mo(VI): A density functional model study Journal of Molecular Catalysis A: Chemical. 2000. V.158. N1. P.189-197. DOI: 10.1016/S1381-1169(00)00065-0 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
24	Di Valentin C. , Gisdakis P. , Yudanov I.V. , Rösch N. Olefin Epoxidation by Peroxo Complexes of Cr, Mo, and W. A Comparative Density Functional Study Journal of Organic Chemistry. 2000. V.65. N10. P.2996-3004. DOI: 10.1021/jo9916784 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
25	Kühn F.E. , Santos A.M. , Roesky P.W. , Herdtweck E. , Scherer W. , Gisdakis P. , Yudanov I.V. , Di Valentin C.D. , Rösch N. Trigonal-Bipyramidal Lewis Base Adducts of Methyltrioxorhenium(vii) and Their Bisperoxo Congeners: Characterization, Application in Catalytic Epoxidation, and Density Functional Mechanistic Study Chemistry - A European Journal. 1999. V.5. N12. P.3603-3615. DOI: 10.1002/(SICI)1521-3765(19991203)5:12<3603::AID-CHEM3603>3.0.CO;2-W publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
26	Yudanov I.V. , Gisdakis P. , Di Valentin C. , Rösch N. Activity of Peroxo and Hydroperoxo Complexes of Ti(IV) in Olefin Epoxidation: A Density Functional Model Study of Energetics and Mechanism European Journal of Inorganic Chemistry. 1999. N12. P.2135-2145. DOI: 10.1002/(SICI)1099-0682(199912)1999:12<2135::AID-EJIC2135>3.0.CO;2-X publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
27	Görling A. , Heinze H.H. , Ruzankin S.P. , Staufer M. , Rösch N. Density- and Density-Matrix-Based Coupled Kohn-Sham Methods for Dynamic Polarizabilities and Excitation Energies of Molecules Journal of Chemical Physics. 1999. V.110. N6. P.2785-2799. DOI: 10.1063/1.477922 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
28	Nasluzov V.A. , Shor A.M. , Nörtemann F. , Staufer M. , Yudanov I.V. , Rösch N. Density Functional Study of SO2 Adsorption in HY Zeolites Journal of Molecular Structure: THEOCHEM. 1999. V.466. N1-3. P.235-244. publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
29	Matveev A.V. , Neyman K.M. , Yudanov I.V. , Rösch N. Adsorption of Transition Metal Atoms on Oxygen Vacancies and Regular Sites of the MgO(001) Surface Surface Science. 1999. V.426. N1. P.123-139. DOI: 10.1016/S0039-6028(99)00327-1 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
30	Yudanov I.V. , Vent S. , Neyman K. , Pacchioni G. , Rösch N. Adsorption of Pd Atoms and Pd4 Clusters on the MgO(001) Surface: A Density Functional Study Chemical Physics Letters. 1997. V.275. N3-4. P.245-252. DOI: 10.1016/S0009-2614(97)00772-0 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
31	Yudanov I.V. , Nasluzov V.A. , Neyman K.M. , Rösch N. Density Functional Cluster Description of Ionic Materials: Improved Boundary Conditions for MgO Clusters with the Help of Cation Model Potentials International Journal of Quantum Chemistry. 1997. V.65. N5. P.975-986. DOI: 10.1002/(SICI)1097-461X(1997)65:5<975::AID-QUA60>3.0.CO;2-T publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
32	Yudanov I. , Pacchioni G. , Neyman K. , Rösch N. Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface The Journal of Physical Chemistry B. 1997. V.101. N15. P.2786-2792. DOI: 10.1021/JP962487X publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
33	Yakovlev A.L. , Zhidomirov G.M. , Neyman K.M. , Nasluzov V.A. , Rösch N. Electron-Deficient Palladium Clusters in Zeolites and Their Complexes with Probe CO Molecules. A Density Functional Model Custer Study Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics. 1996. V.100. N4. P.413-417. DOI: 10.1002/bbpc.19961000403 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type publication_identifier_short.rinz_identifier_type
34	Chung S-C. , Krüger S. , Ruzankin S.P. , Pacchioni G. , Rösch N. Effects of Relativity on the Ni-CO, Pd-CO, and Pt-CO Bonding Mechanism: A Constrained Space Orbital Variation Analysis of Density Functional Results Chemical Physics Letters. 1996. V.248. N1-2. P.109-115. DOI: 10.1016/0009-2614(95)01273-7 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
35	Neyman K.M. , Strodel P. , Ruzankin S.P. , Schlensog N. , Knözinger H. , Rösch N. N2 and CO Molecules as Probes of Zeolite Acidity: an Infrared Spectroscopy and Density Functional Investigation Catalysis Letters. 1995. V.31. N2-3. P.273-285. DOI: 10.1007/BF00808840 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
36	Albert K. , Neyman K.M. , Nasluzov V.A. , Ruzankin S.P. , Yeretzian C. , Rösch N. On the Electronic and Geometric Structure of Bimetallic Clusters. A Comparison of the Novel Cluster Na6Pb to Na6Mg Chemical Physics Letters. 1995. V.245. N6. P.671-678. DOI: 10.1016/0009-2614(95)01063-F publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
37	Neyman K.M. , Ruzankin S.P. , Rösch N. Adsorption of CO Molecules on a MgO(001) Surface. Model Cluster Density Functional Study Employing a Gradient-Corrected Potential Chemical Physics Letters. 1995. V.246. N6. P.546-554. DOI: 10.1016/0009-2614(95)01150-X publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type

Conference attendances (1) More info

1	Rösch N. , Mohammad A. , Lim K. , Юданов И.В. , Нейман К.М. Acrolein Hydrogenation on Silver Catalysts: A Density Functional Study of Mechanism 234th ACS National Meeting 19-23 Aug 2007