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1

Modeling Ceria-Based Nanomaterials for Catalysis and Related Applications

Bruix, Albert, Neyman, Konstantin M.

Journal:

Catalysis Letters

Year:

2016

Language:

english

File:

PDF, 8.24 MB

english, 2016

2

Hydrogen Diffusion into Palladium Nanoparticles: Pivotal Promotion by Carbon

Konstantin M. Neyman, Swetlana Schauermann

Journal:

Angewandte Chemie International Edition

Year:

2010

Language:

english

File:

PDF, 420 KB

english, 2010

3

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

Bromley, Stefan T., Illas, Francesc, Neyman, Konstantin M., Migani, Annapaola, Vayssilov, Georgi N.

Journal:

Chemical Communications

Year:

2010

Language:

english

File:

PDF, 1.10 MB

english, 2010

4

Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale

Migani, Annapaola, Vayssilov, Georgi N., Bromley, Stefan T., Illas, Francesc, Neyman, Konstantin M.

Journal:

Journal of Materials Chemistry

Year:

2010

Language:

english

File:

PDF, 675 KB

english, 2010

5

How Absorbed Hydrogen Affects the Catalytic Activity of Transition Metals

Aleksandrov, Hristiyan A., Kozlov, Sergey M., Schauermann, Swetlana, Vayssilov, Georgi N., Neyman, Konstantin M.

Journal:

Angewandte Chemie International Edition

Year:

2014

Language:

english

File:

PDF, 897 KB

english, 2014

6

A Combined Density-Functional and IRAS Study on the Interaction of NO with Pd Nanoparticles: Identifying New Adsorption Sites with Novel Properties

Viñes, Francesc, Desikusumastuti, Aine, Staudt, Thorsten, Görling, Andreas, Libuda, Jörg, Neyman, Konstantin M.

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 1.75 MB

english, 2008

7

Oxygen vacancies in self-assemblies of ceria nanoparticles

Sk, Mahasin Alam, Kozlov, Sergey M., Lim, Kok Hwa, Migani, Annapaola, Neyman, Konstantin M.

Journal:

Journal of Materials Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.74 MB

english, 2014

8

Revealing chemical ordering in Pt–Co nanoparticles using electronic structure calculations and X-ray photoelectron spectroscopy

Kovács, Gábor, Kozlov, Sergey M., Matolínová, Iva, Vorokhta, Mykhailo, Matolín, Vladimír, Neyman, Konstantin M.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.24 MB

english, 2015

9

The role of metal/oxide interfaces for long-range metal particle activation during CO oxidation

Suchorski, Yuri, Kozlov, Sergey M., Bespalov, Ivan, Datler, Martin, Vogel, Diana, Budinska, Zuzana, Neyman, Konstantin M., Rupprechter, Günther

Journal:

Nature Materials

Year:

2018

Language:

english

File:

PDF, 2.49 MB

english, 2018

10

Density functional cluster description of ionic materials: Improved boundary conditions for MgO clusters with the help of cation model potentials

Ilya V. Yudanov, Vladimir A. Nasluzov, Konstantin M. Neyman, Notker Rösch

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 224 KB

english, 1997

11

On the Mechanism of Formation of Metal Nanowires by Self-Assembly

Francesc Viñes, Francesc Illas, Konstantin M. Neyman

Journal:

Angewandte Chemie

Year:

2007

Language:

english

File:

PDF, 134 KB

english, 2007

12

Diffusion von Wasserstoff in Palladium-Nanopartikeln: entscheidende Begünstigung durch Kohlenstoff

Konstantin M. Neyman, Swetlana Schauermann

Journal:

Angewandte Chemie

Year:

2010

Language:

german

File:

PDF, 402 KB

german, 2010

13

On the Mechanism of Formation of Metal Nanowires by Self-Assembly

Francesc Viñes, Francesc Illas, Konstantin M. Neyman

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 135 KB

english, 2007

14

Density Functional Embedded Cluster Study of Cu4, Ag4 and Au4 Species Interacting with Oxygen Vacancies on the MgO(001) Surface

Konstantin M. Neyman, Chan Inntam, Lyudmila V. Moskaleva, Notker Rösch

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 270 KB

english, 2007

15

Methane Activation by Platinum: Critical Role of Edge and Corner Sites of Metal Nanoparticles

Francesc Viñes, Yaroslava Lykhach, Thorsten Staudt, Michael P. A. Lorenz, Christian Papp, Hans-Peter Steinrück, Jörg Libuda, Konstantin M. Neyman, Andreas Görling

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 691 KB

english, 2010

16

ChemInform Abstract: Density Functional Studies of Alkali-Exchanged Zeolites. Cation Location at Six-Rings of Different Aluminum Content.

Georgi N. Vayssilov, Markus Staufer, Thomas Belling, Konstantin M. Neyman, Helmut Knoezinger, Notker Roesch

Journal:

Year:

1999

File:

PDF, 25 KB

1999

17

Density Functional Study of Pd Nanoparticles with Subsurface Impurities of Light Element Atoms.

Hya V. Yudanov, Konstantin M. Neyman, Notker Roesch

Journal:

Year:

2004

File:

PDF, 51 KB

2004

18

Theoretical Aspects of Heterogeneous Catalysis: Applications of Density Functional Methods

Konstantin M. Neyman, Francesc Illas

Journal:

Year:

2005

File:

PDF, 8 KB

2005

19

ChemInform Abstract: Approaching Nanoscale Oxides: Models and Theoretical Methods

Stefan T. Bromley, Iberio de P. R. Moreira, Konstantin M. Neyman, Francesc Illas

Journal:

Year:

2009

File:

PDF, 15 KB

2009

20

Acidic properties of [Al], [Ga] and [Fe] isomorphously substituted zeolites. Density functional model cluster study of the complexes with a probe CO molecule

Paul Strodel, Konstantin M. Neyman, Helmut Knözinger, Notker Rösch

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 577 KB

english, 1995

21

On the electronic and geometric structure of bimetallic clusters. A comparison of the novel cluster Na6Pb to Na6Mg

Katrin Albert, Konstantin M. Neyman, Vladimir A. Nasluzov, Sergey Ph. Ruzankin, Chahan Yeretzian, Notker Rösch

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 618 KB

english, 1995

22

Adsorption of CO molecules on a MgO(001) surface. Model cluster density functional study employing a gradient-corrected potential

Konstantin M. Neyman, Sergey Ph. Ruzankin, Notker Rösch

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 814 KB

english, 1995

23

CO bonding and vibrational modes on a perfect MgO(001) surface: LCGTO-LDF model cluster investigation

Konstantin M. Neyman, Notker Rösch

Journal:

Chemical Physics

Year:

1992

Language:

english

File:

PDF, 1.33 MB

english, 1992

24

Theoretical aspects of heterogeneous catalysis: Applications of density functional methods

Konstantin M. Neyman, Francesc Illas

Journal:

Catalysis Today

Year:

2005

Language:

english

File:

PDF, 343 KB

english, 2005

25

Adsorption of Cu4, Ag4 and Au4 particles on the regular MgO(0 0 1) surface: A density functional study using embedded cluster models

Chan Inntam, Lyudmila V. Moskaleva, Ilya V. Yudanov, Konstantin M. Neyman, Notker Rösch

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 182 KB

english, 2006

26

Adsorption of acrolein on single-crystal surfaces of silver: Density functional studies

Kok Hwa Lim, Zhao-Xu Chen, Konstantin M. Neyman, Notker Rösch

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 208 KB

english, 2006

27

Adsorption and oxidation of NO on Au(1 1 1) surface: Density functional studies

Daniel Torres, Silvia González, Konstantin M. Neyman, Francesc Illas

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 227 KB

english, 2006

28

Oxygen atoms on the (1 1 1) surface of coinage metals: On the chemical state of the adsorbate

Daniel Torres, Konstantin M. Neyman, Francesc Illas

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 139 KB

english, 2006

29

Destabilization of adsorbed CO on the Pd(1 1 1) surface by subsurface carbon: Density functional studies

Kok Hwa Lim, Konstantin M. Neyman, Notker Rösch

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 212 KB

english, 2006

30

Towards size-converged properties of model ceria nanoparticles: Monitoring by adsorbed CO using DFT + U approach

Annapaola Migani, Christoph Loschen, Francesc Illas, Konstantin M. Neyman

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 274 KB

english, 2008

31

Bonding and vibrations of CHxO and CHx species (x = 1–3) on a palladium nanoparticle representing model catalysts

Sergey M. Kozlov, Gabriela F. Cabeza, Konstantin M. Neyman

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 721 KB

english, 2011

32

Electronic properties of thin Zn layers on Pd(1 1 1) during growth and alloying

Andreas Bayer, Ken Flechtner, Reinhard Denecke, Hans-Peter Steinrück, Konstantin M. Neyman, Notker Rösch

Journal:

Surface Science

Year:

2006

Language:

english

File:

PDF, 625 KB

english, 2006

33

Pd3 and Pt3 species on the α-Al2O3(0 0 0 1) surface: cluster models embedded in an elastic polarizable environment

Vladimir A Nasluzov, Vladimir V Rivanenkov, Alexey M Shor, Konstantin M Neyman, Notker Rösch

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 357 KB

english, 2003

34

Adsorption of Pd atoms and Pd4 clusters on the MgO(001) surface: a density functional study

Ilya V. Yudanov, Stefan Vent, Konstantin Neyman, Gianfranco Pacchioni, Notker Rösch

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 575 KB

english, 1997

35

Density functional study of M4 clusters (M=Cu, Ag, Ni, Pd) deposited on the regular MgO(001) surface

Alexei V. Matveev, Konstantin M. Neyman, Gianfranco Pacchioni, Notker Rösch

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 285 KB

english, 1999

36

Comment on “First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)” [Chem. Phys. Lett. 290 (1998) 255]

Francesc Illas, Gianfranco Pacchioni, Alexander Pelmenschikov, Lars G.M. Pettersson, Roberto Dovesi, Cesare Pisani, Konstantin M. Neyman, Notker Rösch

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 54 KB

english, 1999

37

Adsorption of Pd and Pt atoms on α-Al2O3(0 0 0 1): density functional study of cluster models embedded in an elastic polarizable environment

Vladimir V. Rivanenkov, Vladimir A. Nasluzov, Alexey M. Shor, Konstantin M. Neyman, Notker Rösch

Journal:

Surface Science

Year:

2003

Language:

english

File:

PDF, 237 KB

english, 2003

38

Modification of structural and chemisorption properties of small palladium clusters supported on the MgO(0 0 1) surface from density functional calculations

Konstantin M Neyman, Notker Rösch, Gianfranco Pacchioni

Journal:

Applied Catalysis A: General

Year:

2000

Language:

english

File:

PDF, 175 KB

english, 2000

39

Structure and vibrations of adsorption complexes NH3Ru(001): Density functional model cluster studies

Konstantin M. Neyman, Markus Staufer, Vladimir A. Nasluzov, Notker Rösch

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

1997

Language:

english

File:

PDF, 751 KB

english, 1997

40

Hydrogen-bonding effects on electronic g-tensors of semiquinone anion radicals: Relativistic density functional investigation

Konstantin M. Neyman, Dmitri I. Ganyushin, Žilvinas Rinkevičius, Notker Rösch

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 170 KB

english, 2002

41

Density functional embedded cluster calculations on Lewis acid centers of the α-Al2O3(0001) surface: Adsorption of a CO probe

Vladimir A. Nasluzov, Vladimir V. Rivanenkov, Alexey M. Shor, Konstantin M. Neyman, Uwe Birkenheuer, Notker Rösch

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 339 KB

english, 2002

42

An SCF XαSW study of the electronic structure and X-ray and photoelectron spectra of Fe(II) and Fe(III) hexacyano complexes in a cluster approach

Vladimir A. Naslusov, Anatoly V. Kondratenko, Konstantin M. Neyman, Lev N. Mazalov

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1986

Language:

english

File:

PDF, 673 KB

english, 1986

43

Anab initioinvestigation of the inner shell excited states of the molecule Cl2

Anatoly V. Kondratenko, Lev N. Mazalov, Konstantin M. Neyman

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1980

Language:

english

File:

PDF, 331 KB

english, 1980

44

Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk

Alberto Roldán, Francesc Viñes, Francesc Illas, Josep Manel Ricart, Konstantin M. Neyman

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2008

Language:

english

File:

PDF, 331 KB

english, 2008

45

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

Chan Inntam, Lyudmila V. Moskaleva, Konstantin M. Neyman, Vladimir A. Nasluzov, Notker Rösch

Journal:

Applied Physics A: Materials Science & Processing

Year:

2006

Language:

english

File:

PDF, 365 KB

english, 2006

46

Transition metal clusters and supported species with metal–carbon bonds from first-principles quantum chemistry

Konstantin M. Neyman, Georgi N. Vayssilov, Notker Rösch

Journal:

Journal of Organometallic Chemistry

Year:

2004

Language:

english

File:

PDF, 680 KB

english, 2004

47

Theoretical study of segregation of Zn and Pd in Pd–Zn alloys

Zhao-Xu Chen, Konstantin M Neyman, Notker Rösch

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 347 KB

english, 2004

48

Transition metals supported on oxides: density functional cluster studies of palladium deposition on MgO(001)

Konstantin M. Neyman, Stefan Vent, Notker Rösch, Gianfranco Pacchioni

Journal:

Topics in Catalysis

Year:

1999

Language:

english

File:

PDF, 146 KB

english, 1999

49

CO Adsorption on Pd Nanoparticles: Density Functional and Vibrational Spectroscopy Studies

Yudanov, Ilya V., Sahnoun, Riadh, Neyman, Konstantin M., Rösch, Notker, Hoffmann, Jens, Schauermann, Swetlana, Johánek, Viktor, Unterhalt, Holger, Rupprechter, Günther, Libuda, Jörg

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 244 KB

english, 2003

50

Reassignment of the Vibrational Spectra of Carbonates, Formates, and Related Surface Species on Ceria: A Combined Density Functional and Infrared Spectroscopy Investigation

Vayssilov, Georgi N., Mihaylov, Mihail, Petkov, Petko St., Hadjiivanov, Konstantin I., Neyman, Konstantin M.

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 11.27 MB

english, 2011

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