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The Journal of Physical Chemistry. A|January 19, 2021
Charge Transfer Processes for H + H<sub>2</sub><sup>+</sup> Reaction Employing Coupled 3D Wavepacket Approach on Beyond Born-Oppenheimer Based Ab Initio Constructed Diabatic Potential Energy SurfacesSandip Ghosh, Tapas Sahoo, Michael Baer, et al.
The Journal of Physical Chemistry. A|February 15, 2024
Coupled 3D (<i>J</i> ≥ 0) Time-Dependent Wave Packet Calculation for the F + H<sub>2</sub> Reaction on Accurate Ab Initio Multi-State Diabatic Potential Energy SurfacesKoushik Naskar, Soumya Mukherjee, Sandip Ghosh, et al.
The Journal of Chemical Physics|September 7, 2010
Renner-Teller intersections along the collinear axes of polyatomic molecules: H2CN as a case studyAnita Das, Debasis Mukhopadhyay, Satrajit Adhikari, et al.
Physical Chemistry Chemical Physics : PCCP|May 30, 2019
Formation of Criegee intermediates and peroxy acids: a computational study of gas-phase 1,3-cycloaddition of ozone with catecholDebojit Kumar Deb, Biplab Sarkar
Physical Chemistry Chemical Physics : PCCP|January 7, 2017
Theoretical investigation of gas-phase molecular complex formation between 2-hydroxy thiophenol and a water moleculeDebojit Kumar Deb, Biplab Sarkar
The Journal of Chemical Physics|January 3, 2016
Ab initio constructed diabatic surfaces of NO2 and the photodetachment spectra of its anionSaikat Mukherjee, Bijit Mukherjee, Subhankar Sardar, et al.
The Journal of Chemical Physics|April 17, 2009
The multistate multimode vibronic dynamics of benzene radical cation with a realistic model Hamiltonian using a parallelized algorithm of the quantumclassical approachSubhankar Sardar, Amit Kumar Paul, Rahul Sharma, et al.
The Journal of Physical Chemistry. A|March 26, 2013
Construction of diabatic Hamiltonian matrix from ab initio calculated molecular symmetry adapted nonadiabatic coupling terms and nuclear dynamics for the excited states of Na3 clusterSaikat Mukherjee, Sudip Bandyopadhyay, Amit Kumar Paul, et al.
The Journal of Physical Chemistry. A|November 27, 2014
Multisurface multimode molecular dynamical simulation of naphthalene and anthracene radical cations by using nearly linear scalable time-dependent discrete variable representation methodBasir Ahamed Khan, Subhankar Sardar, Pranab Sarkar, et al.
Physical Chemistry Chemical Physics : PCCP|July 10, 2025
Construction of first-principles-based adiabatic and diabatic Hamiltonians for the TiO<sub>6</sub><sup>8-</sup> unit of the BaTiO<sub>3</sub> crystal: photoemission spectra and ferroelectricityMantu Kumar Sah, Soumya Mukherjee, Satyam Ravi, et al.
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