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Raymond Atta-Fynn
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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
5302020
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
1872020
Reverse Monte Carlo modeling of amorphous silicon
P Biswas, R Atta-Fynn, DA Drabold
Physical Review B 69 (19), 195207, 2004
1292004
Density functional study of the actinide nitrides
R Atta-Fynn, AK Ray
Physical Review B 76 (11), 115101, 2007
1092007
Electron–phonon coupling is large for localized states
R Atta-Fynn, P Biswas, DA Drabold
Physical Review B 69 (24), 245204, 2004
862004
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
732012
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
652011
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
502007
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
492004
Experimentally constrained molecular relaxation: The case of hydrogenated amorphous silicon
P Biswas, R Atta-Fynn, DA Drabold
Physical Review B 76 (12), 125210, 2007
432007
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
352018
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
342009
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
312013
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
312007
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
242004
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
212018
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
182017
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
182016
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), 2014
172014
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
172007
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