56 citations · 110 across the 6 of their papers we have counts for
6 papers
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…
Multicomponent Heat-Bath Configuration Interaction with the Perturbative Correction for the Calculation of Protonic Excited States
Naresh Alaal, Kurt R. Brorsen
In this study, we extend the multicomponent heat-bath configuration interaction (HCI) method to excited states. Previous multicomponent HCI studies have been performed using only t…
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…
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…
From Half-metal to Semiconductor: Electron-correlation Effects in Zigzag SiC Nanoribbons From First Principles
Naresh Alaal, Vaideesh Loganathan, Nikhil Medhekar +1
We performed electronic structure calculations based on the first-principles many-body theory approach in order to study quasiparticle band gaps, and optical absorption spectra of…
First principles many-body calculations of electronic structure and optical properties of SiC nanoribbons
Naresh Alaal, Vaideesh Loganathan, Nikhil Medhekar +1
A first principles many-body approach is employed to calculate the band structure and optical response of nanometer sized ribbons of SiC. Many-body effects are incorporated using t…