| Prediction of solubility parameters and miscibility of pharmaceutical compounds by molecular dynamics simulations J Gupta, C Nunes, S Vyas, S Jonnalagadda The Journal of Physical Chemistry B, 2011 | 312 | 2011 |
| BTBPs versus BTPhens: some reasons for their differences in properties concerning the partitioning of minor actinides and the advantages of BTPhens FW Lewis, LM Harwood, MJ Hudson, MGB Drew, V Hubscher-Bruder, ... Inorganic chemistry 52 (9), 4993-5005, 2013 | 165 | 2013 |
| Corrigendum to Structure, stability and morphology of stoichiometric ceria crystallites S Vyas, RW Grimes, DH Gay, AL Rohl J. Chem. Soc., Faraday Trans., 94 (19), 3059, 1998 | 134* | 1998 |
| NMR and computational studies of chiral discrimination by amylose tris (3, 5-dimethylphenylcarbamate) YK Ye, S Bai, S Vyas, MJ Wirth The Journal of Physical Chemistry B 111 (5), 1189-1198, 2007 | 55 | 2007 |
| Multiscale simulation of xenon diffusion and grain boundary segregation in UO 2 DA Andersson, MR Tonks, L Casillas, S Vyas, P Nerikar, BP Uberuaga, ... Journal of Nuclear Materials 462, 15-25, 2015 | 54 | 2015 |
| Evaluating competing intermolecular interactions through molecular electrostatic potentials and hydrogen-bond propensities B Sandhu, A McLean, AS Sinha, J Desper, AA Sarjeant, S Vyas, ... Crystal Growth & Design 18 (1), 466-478, 2018 | 39 | 2018 |
| Cadmium and indium defects in ceria and their interaction with oxygen vacancies and small polarons AKA Pryde, S Vyas, RW Grimes, JA Gardner, R Wang Physical Review B 52 (18), 13214, 1995 | 38 | 1995 |
| Atomistic studies of energies and structures of (hk0) surfaces in NiO M Yan, SP Chen, TE Mitchell, DH Gay, S Vyas, RW Grimes Philosophical Magazine A 72 (1), 121-138, 1995 | 31 | 1995 |
| Metastable solid solutions of alumina in magnesia S Vyas, RW Grimes, DJ Binks, F Rey Journal of Physics and Chemistry of Solids 58 (10), 1619-1624, 1997 | 23 | 1997 |
| Simulation of ceria: bulk and surface defects S Vyas University of London, 1997 | 17 | 1997 |
| The Surface Structure of CaF2; A Comparison of Techniques S Vyas, RW Grimes, V Bulatov, M Abramowski Molecular Simulation 26 (5), 307-321, 2001 | 12 | 2001 |
| Imputation of sensory properties using deep learning MS Samar Mahmoud, Benedict Irwin, Dmitriy Chekmarev, Shyam Vyas, Jeff Kattas ... J Comput Aided Mol Des 35 (11), 1125, 2021 | 9* | 2021 |
| Towards an understanding of the behavior of silanes on glass: an atomistic simulation study of glass surfaces S Vyas, JE Dickinson, E Armstrong-Poston Molecular Simulation 32 (2), 135-143, 2006 | 6 | 2006 |
| Energies and configurations of defects in Ga, Cr, and In-doped CoO SP Chen, M Yan, RW Grimes, S Vyas American Ceramic Society, Westerville, OH (United States), 1997 | 6 | 1997 |
| Defects in Ga, Cr, and In-doped CoO SP Chen, M Yan, RW Grimes, S Vyas Los Alamos National Lab.(LANL), Los Alamos, NM (United States), 1995 | 2 | 1995 |
| Simulations of Xe and U diffusion in UO2 AD Andersson, S Vyas, MR Tonks, L Casillas, BP Uberuaga, P Millett Los Alamos National Lab.(LANL), Los Alamos, NM (United States), 2012 | 1 | 2012 |
| MARMOT simulations of Xe segregation to grain boundaries in UO2 AD Andersson, M Tonks, L Casillas, P Millett, S Vyas, BP Uberuaga, ... Los Alamos National Laboratory (LANL), 2012 | 1 | 2012 |
| Using knowledge-based tools to evaluate solid-form design and risk assessment B Sandhu, C Aakeroy, SR Edens, A Sarjeant, S Vyas ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Using Python to streamline access to the Cambridge Structural Database through new workflows P Sanschagrin, S Vyas ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
| Using structural data in the food and fragrance industries S Ward, A Sarjeant, S Vyas, P Andrews ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
