Alexey A. Sokol

发表

One-Dimensional Nanosystems

John Buckeridge, Alexey A. Sokol, A. Sokol, 2016 .

Computer Modelling in Solid‐State Chemistry

Alexey A. Sokol, C. Richard A. Catlow, Said Hamad, 2008 .

Chapter 11:Computer Modelling in Solid-State Chemistry

Alexey A. Sokol, C. Richard A. Catlow, Devis Di Tommaso, 2007 .

ChemShell—a modular software package for QM/MM simulations

Alexey A. Sokol, Paul Sherwood, Sebastian Metz, 2014 .

Computational Approaches to Energy Materials

Aron Walsh, Alexey A. Sokol, Richard Catlow, 2013 .

An embedding approach to surface reactions on multicomponent metal/metal oxide catalysts.

Alexey A. Sokol, C. R. A. Catlow, Stefan T. Bromley, 2002 .

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

Alexey A. Sokol, C. Richard A. Catlow, Scott M. Woodley, 2008, J. Comput. Chem..

Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs

John Buckeridge, Alexey A. Sokol, C. Catlow, 2016 .

Structures of Zinc Oxide Nanoclusters: As Found by Revolutionary Algorithm Techniques

Alexey A. Sokol, Scott M. Woodley, S. Woodley, 2008 .

Computational Approaches to the Determination of Active Site Structures and Reaction Mechanisms in Heterogeneous Catalysts

Alexey A. Sokol, C. R. A. Catlow, J. M. Thomas, 2005 .

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

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2015 .

Quantum Mechanical /Molecular Mechanical (QM/MM) Approaches: Flawed Perfection

John Buckeridge, Alexey A. Sokol, Andrew J. Logsdail, 2019 .

From CO2 to methanol by hybrid QM/MM embedding

Alexey A. Sokol, Stefan T. Bromley, Paul Sherwood, 2001 .

From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks

John Buckeridge, Alexey A. Sokol, Scott M. Woodley, 2014 .

Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

Alexey A. Sokol, Paul Sherwood, Thomas W. Keal, 2011, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Band alignment of rutile and anatase TiO 2

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2013 .

Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2018 .

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

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2018, Applied Physics Letters.

True Structure of Trigonal Bipyramidal SiO4F- Species in Siliceous Zeolites

Alexey A. Sokol, C. Catlow, A. Sokol, 2001 .

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

Alexey A. Sokol, Ian J. Bush, Hubertus J. J. van Dam, 2006 .

Limits to doping of wide band gap semiconductors

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2013 .

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

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2017 .

Structure Prediction of Inorganic Nanoparticles with Predefined Architecture using a Genetic Algorithm

Alexey A. Sokol, Scott M. Woodley, S. Woodley, 2004 .