Search filters

List of works by Alexey A. Sokol

Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons

scientific article published on 31 July 2012

Adsorption of organosilanes at a Zn-terminated ZnO (0001) surface: molecular dynamics study

scientific article published on 01 September 2006

An efficient genetic algorithm for structure prediction at the nanoscale.

scientific article published on 2 March 2017

Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions

scientific article published on 10 August 2016

Band alignment of rutile and anatase TiO2 ⬇️

scientific article published on July 7, 2013

Bubbles and microporous frameworks of silicon carbide

scientific article published on 27 March 2009

Buckeridgeet al.Reply:

scientific article published in Physical Review Letters

Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides

scholarly article in Physical Review B, vol. 90 no. 15, October 2014

ChemShell-a modular software package for QM/MM simulations

Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts.

scientific article

Construction of nano- and microporous frameworks from octahedral bubble clusters.

scientific article

Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals ⬇️

scientific article published in Physical Review Letters

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case

Donor and acceptor characteristics of native point defects in GaN

Double bubbles: a new structural motif for enhanced electron–hole separation in solids

scientific article published on 27 June 2014

Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity

scientific article

Electron and hole stability in GaN and ZnO

scientific article published on 03 August 2011

Electronic structure and magnetic coupling inFeSbO4: A DFT study using hybrid functionals andGGA+Umethods

scholarly article in Physical Review B, vol. 73 no. 3, January 2006

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework ⬇️

scientific article published in July 2014

Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

article

Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide

scholarly article in Physical Review B, vol. 83 no. 22, June 2011

From CO2 to Methanol by Hybrid QM/MM Embedding This work was supported by EU Esprit IV project 25047. S.A.F. is grateful to ICI and Synetix for funding. K. Waugh, L. Whitmore, S. Cristol, and P. Sushko are thanked for their helpful insights. QM/MM=qu

scientific article published on 3 December 2001

From Ergodicity to Extended Phase Diagrams ⬇️

scientific article published on April 16, 2012

From monomer to monolayer: a global optimisation study of (ZnO)n nanoclusters on the Ag surface

scientific article published on 30 October 2014

Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors

Hole localization in [AlO4]0 defects in silica materials

scientific article published on 01 April 2005

Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials

article

Interlayer cation exchange stabilizes polar perovskite surfaces

scientific article

Limits to Doping of Wide Band Gap Semiconductors

Magnetic properties of Fe2GeMo3N; an experimental and computational study

Materials and Molecular Modeling at the Exascale

scientific article published on 07 January 2022

Microscopic origins of electron and hole stability in ZnO ⬇️

scientific article published on February 15, 2011

Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts.

scientific article published on 3 May 2016

Modelling nano-clusters and nucleation.

scientific article published on 15 December 2009

Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces.

scientific article published in October 2016

Morphological Features and Band Bending at Nonpolar Surfaces of ZnO

On the problem of cluster structure diversity and the value of data mining

scientific article

One-dimensional embedded cluster approach to modeling CdS nanowires.

scientific article published in September 2013

Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment

scientific article published on 02 January 2019

Oxidation states and ionicity

Oxygen interstitial structures in close-packed metal oxides

Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide

article published in 2009

Point defects in ZnO

article

Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

Potential energy landscapes for anion Frenkel-pair formation in ceria and india

Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN

Prediction on the existence and chemical stability of cuprous fluoride

QM/MM modelling of the TS-1 catalyst using HPCx

article

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

article

Strontium migration assisted by oxygen vacancies in SrTiO3from classical and quantum mechanical simulations

scholarly article in Physical Review B, vol. 83 no. 22, June 2011

Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory

Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters.

scientific article published on 27 February 2008

The Growth of Copper Clusters over ZnO:  the Competition between Planar and Polyhedral Clusters

article

The effect of local environment on photoluminescence: a time-dependent density functional theory study of silanone groups on the surface of silica nanostructures

scientific article published on 01 July 2009

The nature of the oxidation states of gold on ZnO.

scientific article published on 16 May 2005

The reactivity of CO2 on the MgO(100) surface

scientific article published on 01 January 2014

The reactivity of CO₂ and H₂ at trapped electron sites at an oxide surface

scientific article published on 8 August 2014

Thermodynamically accessible titanium clusters TiN, N = 2-32.

scientific article published on 10 May 2018

Understanding the interface between oxides and metals

scientific article published on 01 January 2003

What is the best or most relevant global minimum for nanoclusters? Predicting, comparing and recycling cluster structures with WASP@N

article

Zinc oxide: A case study in contemporary computational solid state chemistry

scientific article published on 01 October 2008

Paulina is supported by:

About Paulina

Help