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 | 47 | 2013 |

Beyond Born-Oppenheimer theory for *ab initio* constructed diabatic potential energy surfaces of singlet to study reaction dynamics using coupled 3D time …S Ghosh, S Mukherjee, B Mukherjee, S Mandal, R Sharma, P Chaudhury, ... The Journal of Chemical Physics 147 (7), 074105, 2017 | 44 | 2017 |

Conical intersections and diabatic potential energy surfaces for the three lowest electronic singlet states of S Mukherjee, D Mukhopadhyay, S Adhikari The Journal of Chemical Physics 141 (20), 204306, 2014 | 40 | 2014 |

*Ab initio* constructed diabatic surfaces of NO_{2} and the photodetachment spectra of its anionS Mukherjee, B Mukherjee, S Sardar, S Adhikari The Journal of Chemical Physics 143 (24), 244307, 2015 | 24 | 2015 |

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 | 23 | 2018 |

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 | 21 | 2014 |

ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “*N*” Dimensional Sub-Hilbert SpaceK Naskar, S Mukherjee, B Mukherjee, S Ravi, S Mukherjee, S Sardar, ... Journal of Chemical Theory and Computation 16 (3), 1666-1680, 2020 | 18 | 2020 |

An *ab initio* investigation of non-adiabatic couplings and conical intersections among the lowest five electronic states of the NO_{3} radicalB Mukherjee, S Mukherjee, S Sardar, KR Shamasundar, S Adhikari Molecular Physics 115 (21-22), 2833-2848, 2017 | 18 | 2017 |

Conical intersections between X2A1 and A2B2 electronic states of NO2 S Sardar, S Mukherjee, AK Paul, S Adhikari Chemical Physics 416, 11-20, 2013 | 18 | 2013 |

Modeling spin-crossover dynamics S Mukherjee, DA Fedorov, SA Varganov Annual Review of Physical Chemistry 72 (1), 2021 | 13 | 2021 |

Dressed Adiabatic and Diabatic Potentials To Study Topological Effects for F + H_{2}A Csehi, A Bende, GJ Halász, Á Vibók, A Das, D Mukhopadhyay, ... The Journal of Physical Chemistry A 118 (33), 6361-6366, 2014 | 12 | 2014 |

Surface temperature effect on the scattering of D_{2}(*v* = 0, *j* = 0)-Cu(111) systemT Sahoo, S Mukherjee, S Adhikari The Journal of Chemical Physics 136 (8), 084306, 2012 | 12 | 2012 |

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 | 10 | 2016 |

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 | 9 | 2022 |

Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H_{2} SystemA Csehi, A Bende, GJ Halász, A Vibók, A Das, D Mukhopadhyay, ... The Journal of Physical Chemistry A 117 (36), 8497-8505, 2013 | 8 | 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 | 6 | 2017 |

The molecular symmetry adapted non-adiabatic coupling terms and diabatic Hamiltonian matrix S Mukherjee, S Bandyopadhyay, AK Paul, S Adhikari Journal of Physics: Conference Series 428 (1), 012008, 2013 | 5 | 2013 |

Time-dependent molecular fields created by the interaction of an external electro-magnetic field with a molecular system: the derivation of the wave equations M Baer, B Mukherjee, S Mukherjee, S Adhikari Molecular Physics 114 (2), 227-244, 2016 | 4 | 2016 |

A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical Trajectories S Mukherjee, M Barbatti Journal of Chemical Theory and Computation, 2022 | 2 | 2022 |

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), 174107, 2021 | 2 | 2021 |