699 citations · 1.2k across the 23 of their papers we have counts for
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Probing the 5f Electrons in Am-I by Hybrid Density Functional Theory
Raymond Atta-Fynn, Asok K. Ray
The ground states of the actinides and their compounds continue to be matters of considerable controversies. Experimentally, Americium-I (Am-I) is a non-magnetic dhcp metal whereas…
Density functional study of the actinide nitrides
Raymond Atta-Fynn, Asok K. Ray
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systemat…
Adsorption and dissociation of molecular oxygen on the (0001) surface of double hexagonal close packed americium
Pratik P. Dholabhai, Raymond Atta-Fynn, Asok K. Ray
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environ…
A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorption on the Relaxed (0001) Surface of Double Hexagonal Close Packed Americium
P. P. Dholabhai, R. Atta-Fynn, A. K. Ray
Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of doub…
A Relativistic DFT Study of Water Adsorption on delta-Plutonium (111) Surface
Raymond Atta-Fynn, Asok K. Ray
Scalar-relativistic DFT-GGA has been used to study adsorption of water in molecular and dissociative configurations on delta-Plutonium (111) surface. In molecular state, water is p…
Does hybrid density functional theory predict a non-magnetic ground state for delta-Plutonium?
Raymond Atta-Fynn, Asok K. Ray
Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, mag…
Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space
Raymond Atta-Fynn, Parthapratim Biswas
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-S…