Sciact
Toggle navigation
  • EN
  • RU

Sections:

  • Articles
  • Books
  • Conference attendances
  • Conference theses
  • Patents

Rösch Notker

Affiliations

# Name Period Items
1 Technical University of Munich 02kkvpp62 1995 - 2017 46
2 Institute of High Performance Computing 02n0ejh50 2012 - 2017 4
3 Ludwig-Maximilians-Universität München 05591te55 2007 1
4 Fritz Haber Institute of the Max Planck Society 03k9qs827 2003 1

Science activity

Articles in journal - 38 , Conference attendances - 2

Articles in journal (38) 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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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. 241416(R) :1-4. DOI: 10.1103/PhysRevB.81.241416 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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. WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ
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 WOS Scopus РИНЦ РИНЦ
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 WOS Scopus РИНЦ
35 Yakovlev A.L. , Neyman K.M. , Zhidomirov G.M. , Rösch N.
Interaction of CO Molecules with Electron-Deficient Pt Atoms in Zeolites: A Density Functional Model Cluster Study
Journal of Physical Chemistry (up to 1996). 1996. V.100. N9. P.3482-3487. DOI: 10.1021/JP952500Y WOS Scopus РИНЦ
36 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 WOS Scopus РИНЦ
37 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 WOS Scopus РИНЦ
38 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 WOS Scopus РИНЦ

Conference attendances (2) More info

1 Fischer-Wolfarth J. , Farmer J.A. , Flores-Camacho J. , Hartmann J. , Genest A. , Юданов И.В. , Rösch N. , Campbell C. , Schauermann S. , Freund H.
Particle Size Dependent Heats of Adsorption of CO on Supported Pd Nanoparticles as Measured with a Single Crystal Microcalorimeter
Bridging the Gap between Model and Real Catalysis : Second German-Russian Seminar on Catalysis 14-20 Mar 2010
2 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