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Physical Chemistry Chemical Physics : PCCP|May 22, 2026
Geometry, electronic structure, and optical properties of boron cages: a first-principles DFT studyKashinath T Chavan, Ihsan Boustani, Alok ShuklaThe Journal of Physical Chemistry. A|December 20, 2021
Why Does a B12H12 Icosahedron Need Two Electrons to be Stable: A First-Principles Electron-Correlated Investigation of B12H (n = 6, 12) ClustersPritam Bhattacharyya, Ihsan Boustani, Alok ShuklaNanoscale|December 22, 2022
Tunnel barrier to spin filter: Electronic-transport characteristics of transition metal atom encapsulated in a small Cadmium Telluride cageKashinath T Chavan, Sharat Chandra, Anjali KshirsagarJournal of Chemical Theory and Computation|May 26, 2026
Spin Dynamics in Open Quantum Systems: A DLvN-TDDFT ApproachKashinath T Chavan, Oded Hod, Juan E PeraltaChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 7, 2005
Boron nanotubesAlexander Quandt, Ihsan BoustaniThe Journal of Chemical Physics|July 10, 2009
Large-scale correlated study of excited state absorptions in naphthalene and anthracenePriya Sony, Alok ShuklaThe Journal of Chemical Physics|November 3, 2014
Theory of triplet optical absorption in oligoacenes: from naphthalene to heptaceneHimanshu Chakraborty, Alok ShuklaNanoscale Research Letters|July 31, 2010
Probing aromaticity of borozene through optical and dielectric response: a theoretical studySridhar Sahu, Alok ShuklaThe Journal of Physical Chemistry. A|December 7, 2013
Pariser-Parr-Pople model based investigation of ground and low-lying excited states of long acenesHimanshu Chakraborty, Alok ShuklaThe Journal of Physical Chemistry. A|November 15, 2024
DFT and Model Hamiltonian Study of Optoelectronic Properties of Some Low-Symmetry Graphene Quantum DotsSamayita Das, Alok ShuklaPageof 8