3 papers
physics.chem-ph2022
Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry
Irina Samsonova, Gabrielle B. Tucker, Naresh Alaal +1
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orb…
cond-mat.mes-hall2019
Influence of Edge Functionalization on Electronic and Optical Properties of Armchair Phosphorene Nanoribbons: a First-Principles Study
Pritam Bhattacharyya, Rupesh Chaudhari, Naresh Alaal +2
In this work, we present a systematic first-principles density-functional theory based study of geometry, electronic structure, and optical properties of armchair phosphorene nanor…
cond-mat.mtrl-sci2018
Tunable electronic properties of partially edge-hydrogenated armchair boron-nitrogen-carbon nanoribbons
Naresh Alaal, Nikhil Medhekar, Alok Shukla
We employ first-principles calculations based density-functional-theory (DFT) approach to study electronic properties of partially and fully edge-hydrogenated armchair boron-nitrog…