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1
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2017:1237153
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2
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2014:1472406
PublicationIdentifierType_short.CAN: 161:705924
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2013:1034212
PublicationIdentifierType_short.CAN: 159:250295
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4
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2012:486581
PublicationIdentifierType_short.CAN: 156:488450
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5
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2011:1225959
PublicationIdentifierType_short.CAN: 155:695490
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6
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2010:1565809
PublicationIdentifierType_short.CAN: 154:96289
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2010:582825
PublicationIdentifierType_short.CAN: 154:96260
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8
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2010:848218
PublicationIdentifierType_short.CAN: 153:319417
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2009:819712
PublicationIdentifierType_short.CAN: 151:100750
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2009:1434520
PublicationIdentifierType_short.CAN: 152:154599
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11
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2008:779834
PublicationIdentifierType_short.CAN: 149:79152
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12
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2008:58003
PublicationIdentifierType_short.CAN: 148:107083
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13
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2008:1461112
PublicationIdentifierType_short.CAN: 150:64889
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14
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2007:206276
PublicationIdentifierType_short.CAN: 146:449123
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15
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2006:471129
PublicationIdentifierType_short.CAN: 145:153260
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16
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2005:1356130
PublicationIdentifierType_short.CAN: 144:261385
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17
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2006:57792
PublicationIdentifierType_short.CAN: 144:199820
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2005:444236
PublicationIdentifierType_short.CAN: 143:139915
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2003:989700
PublicationIdentifierType_short.CAN: 140:170179
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2002:931934
PublicationIdentifierType_short.CAN: 138:16872
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2002:880937
PublicationIdentifierType_short.CAN: 138:159248
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2001:423797
PublicationIdentifierType_short.CAN: 135:152536
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2000:498682
PublicationIdentifierType_short.CAN: 133:334928
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 2000:252687
PublicationIdentifierType_short.CAN: 133:349915
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25
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1999:341665
PublicationIdentifierType_short.CAN: 131:49981
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26
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1999:796510
PublicationIdentifierType_short.CAN: 132:137517
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1999:53641
PublicationIdentifierType_short.CAN: 130:242428
|
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28
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1999:761698
PublicationIdentifierType_short.CAN: 132:92928
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29
|
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.
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1999:360486
PublicationIdentifierType_short.CAN: 131:135024
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30
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1997:240549
PublicationIdentifierType_short.CAN: 126:298047
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31
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1997:601471
PublicationIdentifierType_short.CAN: 127:337137
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32
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1997:760939
PublicationIdentifierType_short.CAN: 128:66624
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33
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1996:30264
PublicationIdentifierType_short.CAN: 124:98278
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34
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1996:257594
PublicationIdentifierType_short.CAN: 124:299989
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35
|
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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1995:975940
PublicationIdentifierType_short.CAN: 124:67594
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1995:443325
PublicationIdentifierType_short.CAN: 122:197950
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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
PublicationIdentifierType_short.WOS
PublicationIdentifierType_short.SCOPUS
PublicationIdentifierType_short.RINZ
PublicationIdentifierType_short.AN: 1995:934479
PublicationIdentifierType_short.CAN: 123:350766
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