| Reverse Monte Carlo modeling of amorphous silicon P Biswas, R Atta-Fynn, DA Drabold Physical Review B 69 (19), 195207, 2004 | 106 | 2004 |
| Density functional study of the actinide nitrides R Atta-Fynn, AK Ray Physical Review B 76 (11), 115101, 2007 | 89 | 2007 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 184102, 2020 | 72 | 2020 |
| Electron–phonon coupling is large for localized states R Atta-Fynn, P Biswas, DA Drabold Physical Review B 69 (24), 245204, 2004 | 66 | 2004 |
| Structure and hydrolysis of the U (IV), U (V), and U (VI) aqua ions from ab initio molecular simulations R Atta-Fynn, DF Johnson, EJ Bylaska, ES Ilton, GK Schenter, WA De Jong Inorganic chemistry 51 (5), 3016-3024, 2012 | 58 | 2012 |
| Hydration shell structure and dynamics of curium (III) in aqueous solution: first principles and empirical studies R Atta-Fynn, EJ Bylaska, GK Schenter, WA De Jong The Journal of Physical Chemistry A 115 (18), 4665-4677, 2011 | 54 | 2011 |
| Systematic study of electron localization in an amorphous semiconductor R Atta-Fynn, P Biswas, P Ordejón, DA Drabold Physical Review B 69 (8), 085207, 2004 | 46 | 2004 |
| Ab initio full-potential fully relativistic study of atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of δ− Pu R Atta-Fynn, AK Ray Physical Review B 75 (19), 195112, 2007 | 43 | 2007 |
| Experimentally constrained molecular relaxation: The case of hydrogenated amorphous silicon P Biswas, R Atta-Fynn, DA Drabold Physical Review B 76 (12), 125210, 2007 | 39 | 2007 |
| Does hybrid density functional theory predict a non-magnetic ground state for δ-Pu? R Atta-Fynn, AK Ray EPL (Europhysics Letters) 85 (2), 27008, 2009 | 28 | 2009 |
| Real space information from fluctuation electron microscopy: applications to amorphous silicon P Biswas, R Atta-Fynn, S Chakraborty, DA Drabold Journal of Physics: Condensed Matter 19 (45), 455202, 2007 | 28 | 2007 |
| Importance of counteranions on the hydration structure of the curium ion R Atta-Fynn, EJ Bylaska, WA De Jong The Journal of Physical Chemistry Letters 4 (13), 2166-2170, 2013 | 26 | 2013 |
| The inclusion of experimental information in first principles modelling of materials P Biswas, R Atta-Fynn, D Drabold Journal of Physics: Condensed Matter 16 (44), S5173, 2004 | 22 | 2004 |
| Microstructure from joint analysis of experimental data and ab initio interactions: Hydrogenated amorphous silicon P Biswas, DA Drabold, R Atta-Fynn Journal of Applied Physics 116 (24), 244305, 2014 | 16 | 2014 |
| Relaxation of the (1 1 1) surface of δ-Pu and effects on atomic adsorption: An ab initio study R Atta-Fynn, AK Ray Physica B: Condensed Matter 400 (1-2), 307-316, 2007 | 15 | 2007 |
| Morphology and Number Density of Voids in Hydrogenated Amorphous Silicon: An Ab Initio Study P Biswas, D Paudel, R Atta-Fynn, DA Drabold, SR Elliott Physical Review Applied 7 (2), 024013, 2017 | 14 | 2017 |
| Atomic adsorption on the (020) surface of α− Pu: A density functional study R Atta-Fynn, AK Ray Physical Review B 77 (8), 085105, 2008 | 14 | 2008 |
| Amorphous graphene: a constituent part of low density amorphous carbon B Bhattarai, P Biswas, R Atta-Fynn, DA Drabold Physical Chemistry Chemical Physics 20 (29), 19546-19551, 2018 | 13 | 2018 |
| Nearly defect-free dynamical models of disordered solids: The case of amorphous silicon R Atta-Fynn, P Biswas The Journal of chemical physics 148 (20), 204503, 2018 | 11 | 2018 |
| Probing the 5f electrons in Am-I by hybrid density functional theory R Atta-Fynn, AK Ray Chemical Physics Letters 482 (4-6), 223-227, 2009 | 11 | 2009 |
David A. DraboldOhio UniversityVerified email at ohio.edu
