Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave … S Ghosh, S Mukherjee, B Mukherjee, S Mandal, R Sharma, P Chaudhury, ...
The Journal of Chemical Physics 147 (7), 2017
53 2017 Construction of diabatic Hamiltonian matrix from ab initio calculated molecular symmetry adapted nonadiabatic coupling terms and nuclear dynamics for the excited states of Na3 … S Mukherjee, S Bandyopadhyay, AK Paul, S Adhikari
The Journal of Physical Chemistry A 117 (16), 3475-3495, 2013
53 2013 Conical intersections and diabatic potential energy surfaces for the three lowest electronic singlet states of H3+ S Mukherjee, D Mukhopadhyay, S Adhikari
The Journal of Chemical Physics 141 (20), 2014
51 2014 Ab initio constructed diabatic surfaces of NO2 and the photodetachment spectra of its anion S Mukherjee, B Mukherjee, S Sardar, S Adhikari
The Journal of Chemical Physics 143 (24), 2015
27 2015 ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “N ” Dimensional Sub-Hilbert Space K Naskar, S Mukherjee, B Mukherjee, S Ravi, S Mukherjee, S Sardar, ...
Journal of Chemical Theory and Computation 16 (3), 1666-1680, 2020
26 2020 A beyond Born-Oppenheimer treatment of five state molecular system NO3 and the photodetachment spectra of its anion B Mukherjee, S Mukherjee, S Sardar, KR Shamasundar, S Adhikari
Chemical Physics 515, 350-359, 2018
25 2018 Newton-X platform: new software developments for surface hopping and nuclear ensembles M Barbatti, M Bondanza, R Crespo-Otero, B Demoulin, PO Dral, ...
Journal of Chemical Theory and Computation 18 (11), 6851-6865, 2022
24 2022 The excited states of K3 cluster: The molecular symmetry adapted non-adiabatic coupling terms and diabatic Hamiltonian matrix S Mukherjee, S Adhikari
Chemical Physics 440, 106-118, 2014
22 2014 Modeling spin-crossover dynamics S Mukherjee, DA Fedorov, SA Varganov
Annual Review of Physical Chemistry 72, 515-540, 2021
20 2021 Conical intersections between X2A1 and A2B2 electronic states of NO2 S Sardar, S Mukherjee, AK Paul, S Adhikari
Chemical Physics 416, 11-20, 2013
20 2013 An ab initio investigation of non-adiabatic couplings and conical intersections among the lowest five electronic states of the NO3 radical B Mukherjee, S Mukherjee, S Sardar, KR Shamasundar, S Adhikari
Molecular Physics 115 (21-22), 2833-2848, 2017
19 2017 Simulations of molecular photodynamics in long timescales S Mukherjee, M Pinheiro Jr, B Demoulin, M Barbatti
Philosophical Transactions of the Royal Society A 380 (2223), 20200382, 2022
16 2022 Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states G Braun, I Borges, AJA Aquino, H Lischka, F Plasser, SA Do Monte, ...
The Journal of Chemical Physics 157 (15), 2022
15 2022 Ab-initio non-adiabatic couplings among three lowest singlet states of H3+: Construction of multisheeted diabatic potential energy surfaces B Mukherjee, S Mukherjee, S Adhikari
Journal of Physics: Conference Series 759 (1), 012050, 2016
13 2016 Dressed Adiabatic and Diabatic Potentials To Study Topological Effects for F + H2 A Csehi, A Bende, GJ Halász, Á Vibók, A Das, D Mukhopadhyay, ...
The Journal of Physical Chemistry A 118 (33), 6361-6366, 2014
13 2014 Surface temperature effect on the scattering of D2 (v= 0, j= 0)-Cu (111) system T Sahoo, S Mukherjee, S Adhikari
The Journal of Chemical Physics 136 (8), 2012
12 2012 A hessian-free method to prevent zero-point energy leakage in classical trajectories S Mukherjee, M Barbatti
Journal of Chemical Theory and Computation 18 (7), 4109-4116, 2022
10 2022 Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H2 System A Csehi, A Bende, GJ Halász, A Vibók, A Das, D Mukhopadhyay, ...
The Journal of Physical Chemistry A 117 (36), 8497-8505, 2013
9 2013 Beyond Born-Oppenheimer treatment for the construction of triple-sheeted accurate diabatic Hamiltonian matrix of F+ H2 system B Mukherjee, S Mukherjee, KR Shamasundar, S Adhikari
Journal of Physics: Conference Series 833 (1), 012004, 2017
7 2017 Intersystem crossing and internal conversion dynamics with GAIMS-TeraChem: Excited state relaxation in 2-cyclopentenone S Mukherjee, SA Varganov
The Journal of Chemical Physics 155 (17), 2021
6 2021