List of works - Konstantin M Neyman

A DFT study of oxygen dissociation on platinum based nanoparticles

scientific article published on 01 January 2014

A computational study of H2 dissociation on silver surfaces: the effect of oxygen in the added row structure of Ag110

scientific article published on 19 January 2007

Adsorption and reaction of methanol on supported palladium catalysts: microscopic-level studies from ultrahigh vacuum to ambient pressure conditions

scientific article published on 21 May 2007

Adsorption of Cu4, Ag4 and Au4 particles on the regular MgO(001) surface: A density functional study using embedded cluster models

Adsorption of carbon on Pd clusters of nanometer size: a first-principles theoretical study.

scientific article published in May 2005

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

Approaching complexity of alkyl hydrogenation on Pd via density-functional modelling

scientific article published in August 2017

Approaching nanoscale oxides: models and theoretical methods.

scientific article published on 08 July 2009

C-O bond scission of methoxide on Pd nanoparticles: a density functional study

scientific article published on 13 April 2006

CH3O decomposition on PdZn(111), Pd(111), and Cu(111). A theoretical study

scientific article published on 01 September 2004

CO oxidation by co-adsorbed atomic O on the Au(321) surface with Ag impurities: A mechanistic study from first-principles calculations

Can the state of platinum species be unambiguously determined by the stretching frequency of an adsorbed CO probe molecule?

scientific article published on 22 July 2016

Carbon on platinum substrates: from carbidic to graphitic phases on the (111) surface and on nanoparticles

scientific article published on 01 October 2009

Comparative theoretical study of formaldehyde decomposition on PdZn, Cu, and Pd surfaces

scientific article published on 01 August 2006

Counting electrons on supported nanoparticles.

scientific article published on 14 December 2015

DFT studies of oxygen dissociation on the 116-atom platinum truncated octahedron particle

scientific article published in December 2014

Density Functional Calculations of Pd Nanoparticles Using a Plane-Wave Method†

scientific article published on 06 June 2008

Density Functional Embedded Cluster Study of Cu4, Ag4and Au4Species Interacting with Oxygen Vacancies on the MgO(001) Surface

scientific article published on 01 January 2007

Density Functional Modeling of the Interactions of Platinum Clusters with CeO2 Nanoparticles of Different Size

Density functional studies of model cerium oxide nanoparticles

article

Density-functional model cluster studies of EPR g tensors of Fs+ centers on the surface of MgO

article

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

article by Annapaola Migani et al published 2010 in Journal of Materials Chemistry

Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms

scientific article published on 01 August 2013

Effect of steps on the decomposition of CH3O at PdZn alloy surfaces

scientific article published on 01 March 2005

Effects of deposited Pt particles on the reducibility of CeO2(111)

scientific article published on 17 May 2011

Electronic and Geometric Structure of Bimetallic Clusters: Density Functional Calculations on [M(4){Fe(CO)(4)}(4)](4-) (M = Cu, Ag, Au) and [Ag(13){Fe(CO)(4)}(8)](n)(-) (n = 0-5)

scientific article published on 01 December 1996

Electronic properties of thin Zn layers on Pd(111) during growth and alloying

Exploring Ce[sup 3+]/Ce[sup 4+] cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations

scientific article published on 01 August 2009

Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce3+ Sites

Formation of one-dimensional electronic states along the step edges of CeO₂(111).

scientific article published on 6 January 2012

Geometric Arrangement of Components in Bimetallic PdZn/Pd(111) Surfaces Modified by CO Adsorption: A Combined Study by Density Functional Calculations, Polarization-Modulated Infrared Reflection Absorption Spectroscopy, and Temperature-Programmed Des

article

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

scientific article published on 02 July 2010

How absorbed hydrogen affects the catalytic activity of transition metals

scientific article published on 07 October 2014

How the C-O bond breaks during methanol decomposition on nanocrystallites of palladium catalysts

scientific article published on 25 June 2008

How to determine accurate chemical ordering in several nanometer large bimetallic crystallites from electronic structure calculations.

scientific article

Hydrogen diffusion into palladium nanoparticles: pivotal promotion by carbon

scientific article published on 01 June 2010

Maximum noble-metal efficiency in catalytic materials: atomically dispersed surface platinum

scientific article published on 11 June 2014

Metal-doped ceria nanoparticles: stability and redox processes.

scientific article published on 4 August 2017

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

scientific article published on 01 June 2010

Microscopic models of PdZn alloy catalysts: structure and reactivity in methanol decomposition

scientific article published on 24 April 2007

O vacancies on steps on the CeO2(111) surface

scientific article published on 01 May 2014

Octahedrality versus tetrahedrality in stoichiometric ceria nanoparticles

scientific article published on 23 March 2012

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

scientific article published on 01 January 2007

On the adsorption and formation of Pt dimers on the CeO2(111) surface

scientific article published on 01 December 2011

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO[sub 2](111)

article

Oxygen vacancies in self-assemblies of ceria nanoparticles

Prediction of Alternative Structures of the Molybdenum Site in the Xanthine Oxidase-Related Aldehyde Oxido Reductase

scholarly article by Alexander A. Voityuk et al published April 1997 in Journal of the American Chemical Society

Preferential location of zirconium dopants in cerium dioxide nanoparticles and the effects of doping on their reducibility: a DFT study

scientific article published on 17 November 2020

Reactivity of atomically dispersed Pt(2+) species towards H2: model Pt-CeO2 fuel cell catalyst.

scientific article published on 24 February 2016

Reduced ceria nanofilms from structure prediction

scientific article published on 01 March 2015

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

scientific article published on 8 May 2015

Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold

scientific article published on 25 January 2011

Single d-metal atoms on F(s) and F(s+) defects of MgO(001): a theoretical study across the periodic table

scientific article published on 01 August 2005

Stabilization of Au at edges of bimetallic PdAu nanocrystallites

scientific article published on 26 March 2010

Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles

scientific article published on 20 March 2011

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

scientific article

The structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modeling.

scientific article published on June 2015

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

article

Tuning the surface chemistry of Pd by atomic C and H: a microscopic picture

scientific article published on 23 November 2012

Unraveling the Surface Chemistry and Structure in Highly Active Sputtered Pt3Y Catalyst Films for the Oxygen Reduction Reaction

scientific article published on 17 January 2020

List of works by Konstantin M Neyman

A DFT study of oxygen dissociation on platinum based nanoparticles

A computational study of H2 dissociation on silver surfaces: the effect of oxygen in the added row structure of Ag110

Adsorption and reaction of methanol on supported palladium catalysts: microscopic-level studies from ultrahigh vacuum to ambient pressure conditions

Adsorption of Cu4, Ag4 and Au4 particles on the regular MgO(001) surface: A density functional study using embedded cluster models

Adsorption of carbon on Pd clusters of nanometer size: a first-principles theoretical study.

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

Approaching complexity of alkyl hydrogenation on Pd via density-functional modelling

Approaching nanoscale oxides: models and theoretical methods.

C-O bond scission of methoxide on Pd nanoparticles: a density functional study

CH3O decomposition on PdZn(111), Pd(111), and Cu(111). A theoretical study

CO oxidation by co-adsorbed atomic O on the Au(321) surface with Ag impurities: A mechanistic study from first-principles calculations

Can the state of platinum species be unambiguously determined by the stretching frequency of an adsorbed CO probe molecule?

Carbon on platinum substrates: from carbidic to graphitic phases on the (111) surface and on nanoparticles

Comparative theoretical study of formaldehyde decomposition on PdZn, Cu, and Pd surfaces

Counting electrons on supported nanoparticles.

DFT studies of oxygen dissociation on the 116-atom platinum truncated octahedron particle

Density Functional Calculations of Pd Nanoparticles Using a Plane-Wave Method†

Density Functional Embedded Cluster Study of Cu4, Ag4and Au4Species Interacting with Oxygen Vacancies on the MgO(001) Surface

Density Functional Modeling of the Interactions of Platinum Clusters with CeO2 Nanoparticles of Different Size

Density functional studies of model cerium oxide nanoparticles

Density-functional model cluster studies of EPR g tensors of Fs+ centers on the surface of MgO

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

Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms

Effect of steps on the decomposition of CH3O at PdZn alloy surfaces

Effects of deposited Pt particles on the reducibility of CeO2(111)

Electronic and Geometric Structure of Bimetallic Clusters: Density Functional Calculations on [M(4){Fe(CO)(4)}(4)](4-) (M = Cu, Ag, Au) and [Ag(13){Fe(CO)(4)}(8)](n)(-) (n = 0-5)

Electronic properties of thin Zn layers on Pd(111) during growth and alloying

Exploring Ce[sup 3+]/Ce[sup 4+] cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations

Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce3+ Sites

Formation of one-dimensional electronic states along the step edges of CeO₂(111).

Geometric Arrangement of Components in Bimetallic PdZn/Pd(111) Surfaces Modified by CO Adsorption: A Combined Study by Density Functional Calculations, Polarization-Modulated Infrared Reflection Absorption Spectroscopy, and Temperature-Programmed Des

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

How absorbed hydrogen affects the catalytic activity of transition metals

How the C-O bond breaks during methanol decomposition on nanocrystallites of palladium catalysts

How to determine accurate chemical ordering in several nanometer large bimetallic crystallites from electronic structure calculations.

Hydrogen diffusion into palladium nanoparticles: pivotal promotion by carbon

Maximum noble-metal efficiency in catalytic materials: atomically dispersed surface platinum

Metal-doped ceria nanoparticles: stability and redox processes.

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

Microscopic models of PdZn alloy catalysts: structure and reactivity in methanol decomposition

O vacancies on steps on the CeO2(111) surface

Octahedrality versus tetrahedrality in stoichiometric ceria nanoparticles

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

On the adsorption and formation of Pt dimers on the CeO2(111) surface

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO[sub 2](111)

Oxygen vacancies in self-assemblies of ceria nanoparticles

Prediction of Alternative Structures of the Molybdenum Site in the Xanthine Oxidase-Related Aldehyde Oxido Reductase

Preferential location of zirconium dopants in cerium dioxide nanoparticles and the effects of doping on their reducibility: a DFT study

Reactivity of atomically dispersed Pt(2+) species towards H2: model Pt-CeO2 fuel cell catalyst.

Reduced ceria nanofilms from structure prediction

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

Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold

Single d-metal atoms on F(s) and F(s+) defects of MgO(001): a theoretical study across the periodic table

Stabilization of Au at edges of bimetallic PdAu nanocrystallites

Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles

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

The structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modeling.

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

Tuning the surface chemistry of Pd by atomic C and H: a microscopic picture

Unraveling the Surface Chemistry and Structure in Highly Active Sputtered Pt3Y Catalyst Films for the Oxygen Reduction Reaction