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
625 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
109 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
74 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
38 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
19 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
18 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
18 2016 Information-driven inverse approach to disordered solids: Applications to amorphous silicon DK Limbu, R Atta-Fynn, DA Drabold, SR Elliott, P Biswas
Physical Review Materials 2 (11), 115602, 2018
17 2018 
David A. DraboldOhio UniversityEmail verificata su ohio.edu