| 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), 2020 | 652 | 2020 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 216 | 2020 |
| Reverse Monte Carlo modeling of amorphous silicon P Biswas, R Atta-Fynn, DA Drabold Physical Review B 69 (19), 195207, 2004 | 139 | 2004 |
| Density functional study of the actinide nitrides R Atta-Fynn, AK Ray Physical Review B—Condensed Matter and Materials Physics 76 (11), 115101, 2007 | 110 | 2007 |
| Electron–phonon coupling is large for localized states R Atta-Fynn, P Biswas, DA Drabold Physical Review B—Condensed Matter and Materials Physics 69 (24), 245204, 2004 | 87 | 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 | 77 | 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 | 65 | 2011 |
| Ab initio full-potential fully relativistic study of atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of R Atta-Fynn, AK Ray Physical Review B—Condensed Matter and Materials Physics 75 (19), 195112, 2007 | 50 | 2007 |
| 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 | 50 | 2004 |
| Experimentally constrained molecular relaxation: The case of hydrogenated amorphous silicon P Biswas, R Atta-Fynn, DA Drabold Physical Review B—Condensed Matter and Materials Physics 76 (12), 125210, 2007 | 44 | 2007 |
| 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 | 42 | 2018 |
| Does hybrid density functional theory predict a non-magnetic ground state for δ-Pu? R Atta-Fynn, AK Ray Europhysics Letters 85 (2), 27008, 2009 | 35 | 2009 |
| 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 | 33 | 2013 |
| 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 | 32 | 2007 |
| 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 | 26 | 2004 |
| 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), 2018 | 25 | 2018 |
| 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 | 20 | 2017 |
| Small-angle x-ray scattering in amorphous silicon: A computational study D Paudel, R Atta-Fynn, DA Drabold, SR Elliott, P Biswas Physical Review B 97 (18), 184202, 2018 | 19 | 2018 |
| Size effects on the electronic and magnetic properties of PuO2 (111) surface SA Moten, R Atta-Fynn, AK Ray, MN Huda Journal of Nuclear Materials 468, 37-45, 2016 | 19 | 2016 |
| Metadynamical approach to the generation of amorphous structures: The case of -Si:H P Biswas, R Atta-Fynn, SR Elliott Physical Review B 93 (18), 184202, 2016 | 18 | 2016 |
David A. DraboldOhio UniversityVerified email at ohio.edu
