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21
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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
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22
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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
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23
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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
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24
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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
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25
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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
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26
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Kosheleva A.S.
, Yudanov I.V.
, Zhidomirov G.M.
, Parmon V.N.
Copper Hydroxide Catalysts for Selective Oxidation: Quantum Chemical Study of Active Sites
Reaction Kinetics and Catalysis Letters. 2004.
V.82. N2. P.347-354. DOI: 10.1023/B:REAC.0000034847.89588.b2
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27
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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
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28
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Rösch N.
, Di Valentin C.
, Yudanov I.V.
Mechanism of Olefin Epoxidation by Transition Metal Peroxo Compounds
In compilation
Computational Modeling of Homogeneous Catalysis. Catalysis by Metal Complexes (CMCO, volume 25).
– Springer New York.,
2002.
– C.289–324. – ISBN 9781402009334.
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29
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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
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30
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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
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31
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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
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32
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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
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33
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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
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34
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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
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35
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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
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36
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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.
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37
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Zhidomirov G.M.
, Yakovlev A.L.
, Milov M.A.
, Kachurovskaya N.A.
, Yudanov I.V.
Molecular Models of Catalytically Active Sites in Zeolites. Quantum Chemical Approach
Catalysis Today. 1999.
V.51. N3-4. P.397-410. DOI: 10.1016/S0920-5861(99)00029-2, 10.1002/chin.199939233
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38
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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
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39
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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
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40
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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
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