Dr Alexey A. Sokol

Principle Research Associate


Alexey A. Sokol is a Principal Research Associate in the Materials Chemistry Section, UCL Chemistry. His current research focuses on development and application of hybrid QM/MM methods and semi-classical atomistic models to a wide range of materials including nanoporous catalysts, metal oxides and wide-gap semiconductors. After completing his PhD (Physical Chemistry, University of London) on the theory of defects in zeolites under supervision of Prof. Richard Catlow at the Royal Institution of Great Britain, in 1997, Alexey continued in Richard’s group as a postdoctoral researcher and, then, moved with the group to UCL Chemistry to become a member of the Department in 2007. He has been promoted to the Senior Research Associate in 2010 and Principal Research Associate in 2016.

Alexey’s interests lie in the development and applications of methods of theoretical physics to the problems of physical, inorganic and materials chemistry and related fields, continuing the close collaboration with Prof. Richard Catlow and other members of his group. Further, within the Department, Alexey works closely with: Dr Scott M. Woodley on novel semi-classical atomistic approaches and problems of structure prediction; Dr David Scanlon on defect chemistry and physics of energy materials; Profs. Gopinathan Sankar and Andrew Beale on catalytic materials. Much of his development work relates to exploitation of High Performance Computing platforms like the UK’s national Supercomputer ARCHER and is in close collaboration with STFC Daresbury led formerly by Prof. Paul Sherwood and more recently Dr Thomas W. Keal, involving an internationally leading hybrid QM/MM software ChemShell. Alexey continues his close collaboration with a former member of the Department Prof. Aron Walsh (Imperial College) on a wide range of developments for energy materials. Furthermore, his collaborations extend to those based further afield, for example, Barcelona (Spain), Tezpur (India) and Limpopo (South Africa).

Summary of research group
Research highlights
  1. A new phonon renormalisation scheme including account of soft modes has been advanced that tackles the challenge of an accurate thermodynamic description of technologically important thermal insulating materials.  J. M. Skelton, L. A. Burton, S. C. Parker, A. Walsh, C.-E. Kim, A. Soon, J. Buckeridge, A. A. Sokol, C. R. A. Catlow, A. Togo, I. Tanaka.  “Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions”. Physical Review Letters 117 (2016) 075502, 1-6. DOI: 10.1103/PhysRevLett.117.075502 

    A new phonon renormalisation scheme
  2. Completed the first ab initio hybrid DFT study of atomic and electronic structure of the dominant surfaces of zinc oxide, which is one of the most important catalytic and energy materials. The work has presented perhaps the first rationale for the commonly observed stepping of nonpolar surfaces of this material.  D. Mora-Fonz, J. Buckeridge, A. Logsdail, D. Scanlon, A. Sokol, S. Woodley, C. R. Catlow. "Morphological features and band bending at non-polar surfaces of ZnO: a plane wave hybrid density functional study". Journal of Physical Chemistry C 119 (2015) 11598-11611. DOI: 10.1021/acs.jpcc.5b01331

    first ab initio hybrid DFT study of atomic and electronic structure
  3. A breakthrough in our theoretical understanding of current problems with stabilising a p-type GaN, a leading optoelectronic material used in blue light emitting devices.  J. Buckeridge, C. R. A. Catlow, D. O. Scanlon, T. W. Keal, P. Sherwood, M. Miskufova, A. Walsh, S. M. Woodley, A. A. Sokol. "Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals". Physical Review Letters 114 (2015) 016405-1-5. DOI: 10.1103/PhysRevLett.114.016405

    p-type GaN
  4. A wide range of natural and synthetic TiO2 polymorphs have been investigated with a combination of computational methods to establish their optimum combination for photovoltaic applications. J. Buckeridge, K. T. Butler, C. R. A. Catlow, A. J. Logsdail, D. O. Scanlon, S. A. Shevlin, A. A. Sokol, S. M. Woodley, A. Walsh. "Polymorph engineering of TiO2: demonstrating how absolute reference potentials are determined by local coordination". Chemistry of Materials 27 (2015) 3844-3851. DOI: 10.1021/acs.chemmater.5b00230

    natural and synthetic TiO2 polymorphs
  5. Exploration of the fundamental mechanisms of chemical transformation of carbon dioxide at a metal oxide surface, which lead to the formation of alkanes or alcohols in the first instance.  C. A. Downing, A. A. Sokol, C. R. A. Catlow. "The reactivity of CO2 and H2 at trapped electron sites at an oxide surface". Physical Chemistry Chemical Physics 16 (2014) 21153-21156. DOI: 10.1039/c4cp02610a

    fundamental mechanisms of chemical transformation of carbon dioxide
  6. Latest developments in the computational chemistry environment ChemShell, the code used widely in catalytic and defect studies over a plethora of materials, from nanoporous catalysts to metal oxides and wide-gap semiconductors to solvated enzymes.  S. Metz, J. Kästner, A. A. Sokol, T. W. Keal, P. Sherwood.  "ChemShell - A modular software package for QM/MM simulations". Wiley Interdisciplinary Reviews: Computational Molecular Science 4, Issue 2 (2014) 101-110. DOI: 10.1002/wcms.1163

    computational chemistry environment ChemShell
Research Facilities
  • RC and National high performance computing facilities
  • Materials Chemistry HEC Consortium (MCC)
  • Collaborative Computational Project 5 (CCP5)
Research interests
  • Development and applications of hybrid QM/MM embedding techniques
  • Development and applications of semi-classical atomistic models
  • Modelling structure and properties of micro- and mesoporous catalysts
  • Modelling defect chemistry and physics of wide-gap semiconductors
  • Surface and interfacial chemistry of ZnO
  • Transparent conducting oxides
  • Defect chemistry and physics of metal oxides, complex oxides, perovskites, etc.
  • Materials with novel and or unusual physical properties including magnetism, charge carriers, etc.
  • Contributing to Supervision of Postgraduate Students