Articles

Journal Papers
Title DOI Date type
Ab-initio investigation of Rb substitution in KTP single crystal 10.1063/1.5000242 Journal
Effects of nanostructuring on luminescence properties of SrS CeSm phosphor An experimental and phenomenological study 10.1016/j.optmat.2017.10.041 Journal
A neural-network potential through charge equilibration for WS2 From clusters to sheets 10.1063/1.5003904 Journal
First-principles insights into role of hydrogen atom in black titania 10.1016/j.commatsci.2017.07.014 Journal
Calculated structural and electronic interactions of the nano dye molecule Ru(4 4COOH2 2bpy) 2 (NCS) 2 (N3) with a iodide/triiodide redox shuttle 10.1016/j.cap.2017.04.013 Journal
Calculated structural and electronic interactions of the nano dye molecule Ru(4 4 -COOH - 2 2 - bpy)2(NCS)2( N3) with a iodide/triiodide redox shuttle # Journal
Stable isomers and electronic vibrational and optical properties of WS2 nano-clusters A first-principles study 10.1063/1.4968038 Journal
Size effects on the structural electronic and optical properties of (5 0) finite-length carbon nanotube An ab-initio electronic structure study 10.1063/1.4955221 Journal
Density functional study of CaN monolayer on Si(001) 10.1016/j.jmmm.2015.08.069 Journal
First-principles calculation of semiclassical thermoelectric properties of (AgSbSe2)n(AgSbTe2)n superlattices # Journal
First-principles insights into f magnetism A case study on some magnetic pyrochlores # Journal
Density-functional study of the pure and palladium doped small copper and silver clusters # Journal
Density functional investigation of spin polarization in bulk and thin films of nitrogen intercalated Cu3N # Journal
Twin boundary energy and characterization of charge redistribution near the twin boundaries of cupperate superconductors # Journal
Thermoelectric properties of AgSbTe2 from first-principles calculations # Journal
First-principles insights into interaction of Au with small Co clusters # Journal
D0 magnetism in Ca doped narrow carbon nanotubes First principle chirality effect study # Journal
Ab-initio study of hydrogen doping and oxygen vacancy at anatase TiO2 surface # Journal
First-principles insights into interaction of CO NO and HCN with Ag8 # Journal
Density functional study of CaN mono and bilayer on Cu(001) # Journal