مقالههای دارای تعهدات انتشار عمومی - Alexey A. Sokolبیشتر بدانید
جای دیگری دردسترس است: ۶۳
Band alignment of rutile and anatase TiO2
DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ...
Nature materials 12 (9), 798-801, 2013
تعهدات: Science Foundation Ireland, UK Engineering and Physical Sciences Research …
ChemShell—a modular software package for QM/MM simulations
S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 101-110, 2014
تعهدات: UK Engineering and Physical Sciences Research Council
Anharmonicity in the High-Temperature Phase of SnSe: Soft Modes and Three-Phonon Interactions
JM Skelton, LA Burton, SC Parker, A Walsh, CE Kim, A Soon, ...
Physical Review Letters 117 (7), 075502, 2016
تعهدات: Academy of Finland, UK Engineering and Physical Sciences Research Council …
Oxidation states and ionicity
A Walsh, AA Sokol, J Buckeridge, DO Scanlon, CRA Catlow
Nature materials 17 (11), 958-964, 2018
تعهدات: UK Engineering and Physical Sciences Research Council, European Commission …
Why Are Polar Surfaces of ZnO Stable?
D Mora-Fonz, T Lazauskas, MR Farrow, CRA Catlow, SM Woodley, ...
Chemistry of Materials 29 (12), 5306-5320, 2017
تعهدات: UK Engineering and Physical Sciences Research Council
Polymorph engineering of TiO2: demonstrating how absolute reference potentials are determined by local coordination
J Buckeridge, KT Butler, CRA Catlow, AJ Logsdail, DO Scanlon, ...
Chemistry of Materials 27 (11), 3844–3851, 2015
تعهدات: UK Engineering and Physical Sciences Research Council
Deep vs shallow nature of oxygen vacancies and consequent -type carrier concentrations in transparent conducting oxides
J Buckeridge, CRA Catlow, MR Farrow, AJ Logsdail, DO Scanlon, ...
Physical Review Materials 2 (5), 054604, 2018
تعهدات: UK Engineering and Physical Sciences Research Council
Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals
J Buckeridge, CRA Catlow, DO Scanlon, TW Keal, P Sherwood, ...
Physical Review Letters 114 (1), 016405, 2015
تعهدات: UK Engineering and Physical Sciences Research Council
Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment
Y Lu, MR Farrow, P Fayon, AJ Logsdail, AA Sokol, CRA Catlow, ...
Journal of chemical theory and computation 15 (2), 1317-1328, 2018
تعهدات: UK Engineering and Physical Sciences Research Council
Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity
A Walsh, AA Sokol, J Buckeridge, DO Scanlon, CRA Catlow
The Journal of Physical Chemistry Letters 8 (9), 2074-2075, 2017
تعهدات: UK Engineering and Physical Sciences Research Council
Limits to Doping of Wide Band Gap Semiconductors
A Walsh, J Buckeridge, CRA Catlow, AJ Jackson, TW Keal, M Miskufova, ...
Chemistry of Materials 25 (15), 2924-2926, 2013
تعهدات: UK Engineering and Physical Sciences Research Council
Donor and acceptor characteristics of native point defects in GaN
Z Xie, Y Sui, J Buckeridge, CRA Catlow, TW Keal, P Sherwood, A Walsh, ...
Journal of Physics D: Applied Physics 52 (33), 335104, 2019
تعهدات: UK Engineering and Physical Sciences Research Council
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework
D Berger, AJ Logsdail, H Oberhofer, MR Farrow, CRA Catlow, ...
The Journal of Chemical Physics 141, 024105, 2014
تعهدات: UK Engineering and Physical Sciences Research Council
Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs
J Buckeridge, D Jevdokimovs, CRA Catlow, AA Sokol
Physical Review B 93 (12), 125205, 2016
تعهدات: UK Engineering and Physical Sciences Research Council
Dynamical response and instability in ceria under lattice expansion
J Buckeridge, DO Scanlon, A Walsh, CRA Catlow, AA Sokol
Physical Review B—Condensed Matter and Materials Physics 87 (21), 214304, 2013
تعهدات: UK Engineering and Physical Sciences Research Council
Antiferromagnetism at T> 500 K in the layered hexagonal ruthenate SrRu2O6
CI Hiley, DO Scanlon, AA Sokol, SM Woodley, AM Ganose, S Sangiao, ...
Physical Review B 92 (10), 104413, 2015
تعهدات: UK Engineering and Physical Sciences Research Council
An efficient genetic algorithm for structure prediction at the nanoscale
T Lazauskas, AA Sokol, SM Woodley
Nanoscale 9 (11), 3850-3864, 2017
تعهدات: UK Engineering and Physical Sciences Research Council
Defect formation in In 2 O 3 and SnO 2: a new atomistic approach based on accurate lattice energies
Q Hou, J Buckeridge, T Lazauskas, D Mora-Fonz, AA Sokol, SM Woodley, ...
Journal of Materials Chemistry C 6 (45), 12386-12395, 2018
تعهدات: UK Engineering and Physical Sciences Research Council
Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces
DEE Deacon‐Smith, DO Scanlon, CRA Catlow, AA Sokol, SM Woodley
Advanced Materials 26 (42), 7252-7256, 2014
تعهدات: UK Engineering and Physical Sciences Research Council
The reactivity of CO2 on the MgO (100) surface
CA Downing, AA Sokol, CRA Catlow
Physical Chemistry Chemical Physics 16 (1), 184-195, 2014
تعهدات: UK Engineering and Physical Sciences Research Council, UK Science and …
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