Items where Author is "Mukherjee, Soumya"

Mukherjee, Soumya ; Saha, Swagato ; Ghosh, Sandip ; Adhikari, Satrajit ; Sathyamurthy, Narayanasami ; Baer, Michael (2024) Quasi-Classical Trajectory Calculations on a Two-State Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D⁺ + H₂ Collisions The Journal of Physical Chemistry A, 128 (36). pp. 7691-7702. ISSN 1089-5639

Naskar, Koushik ; Mukherjee, Soumya ; Ghosh, Sandip ; Adhikari, Satrajit (2024) Coupled 3D (J ≥ 0) Time-Dependent Wave Packet Calculation for the F + H₂ Reaction on Accurate Ab Initio Multi-State Diabatic Potential Energy Surfaces The Journal of Physical Chemistry A, 128 (8). pp. 1438-1456. ISSN 1089-5639

Mukherjee, Soumya ; Naskar, Koushik ; Hazra, Saikat ; Kumar Sah, Mantu ; Adhikari, Satrajit (2024) Beyond Born-Oppenheimer Treatment for Multi-State Photoelectron Spectra, Phase Transitions of Solids and Scattering Processes In: UNSPECIFIED.

Baer, Michael ; Mukherjee, Soumya ; Ravi, Satyam ; Adhikari, Satrajit ; Sathyamurthy, Narayanasami (2024) The quantum mechanical non-adiabatic coupling term as friction in the formation of DH₂⁺ Advances in Quantum Chemistry, 89 . pp. 291-304. ISSN 0065-3276

Sah, Mantu Kumar ; Mukherjee, Soumya ; Saha, Swagato ; Naskar, Koushik ; Adhikari, Satrajit (2023) Photoelectron spectra of benzene: Can path dependent diabatic surfaces provide unique observables? The Journal of Chemical Physics, 159 (24). p. 159. ISSN 0021-9606

Sah, Mantu Kumar ; Mukherjee, Soumya ; Naskar, Koushik ; Hazra, Saikat ; Adhikari, Satrajit (2023) Curl condition: Existence of sub‐Hilbert space for molecular species or chemical processes International Journal of Quantum Chemistry, 123 (22). ISSN 0020-7608

Hazra, Saikat ; Mukherjee, Soumya ; Ravi, Satyam ; Sardar, Subhankar ; Adhikari, Satrajit (2022) Construction of Beyond Born‐Oppenheimer Based Diabatic Surfaces and Generation of Photoabsorption Spectra: The Touchstone Pyrazine (C₄N₂H₄) ChemPhysChem, 23 (23). ISSN 1439-4235

Mukherjee, Soumya ; Hazra, Saikat ; Ghosh, Sandip ; Mukherjee, Saikat ; Adhikari, Satrajit (2022) Trajectory surface hopping vs. quantum scattering calculations on D⁺ + H₂ and H + H₂⁺ reactions using ab initio surfaces and couplings Chemical Physics, 560 . p. 111588. ISSN 0301-0104

Dutta, Joy ; Ravi, Satyam ; Mukherjee, Soumya ; Ojha, Avik Kumar ; Adhikari, Satrajit (2022) Jahn-Teller Effect in Orthorhombic Manganites: Ab Initio Hamiltonian and Roto-vibrational Spectrum The Journal of Physical Chemistry A, 126 (5). pp. 691-709. ISSN 1089-5639

Ravi, Satyam ; Mukherjee, Soumya ; Mukherjee, Bijit ; Adhikari, Satrajit ; Sathyamurthy, Narayanasami ; Baer, Michael (2021) Non-adiabatic coupling as a frictional force in (He, H, H)⁺dynamics and the formation of HeH₂⁺ Molecular Physics, 119 (4). e1811907. ISSN 0026-8976

Mukherjee, Soumya ; Ravi, Satyam ; Naskar, Koushik ; Sardar, Subhankar ; Adhikari, Satrajit (2021) A beyond Born–Oppenheimer treatment of C₆H₆⁺ radical cation for diabatic surfaces: Photoelectron spectra of its neutral analog using time-dependent discrete variable representation The Journal of Chemical Physics, 154 (9). ISSN 0021-9606

Mukherjee, Bijit ; Naskar, Koushik ; Mukherjee, Soumya ; Ravi, Satyam ; Shamasundar, K. R. ; Mukhopadhyay, Debasis ; Adhikari, Satrajit (2020) Beyond Born–Oppenheimer constructed diabatic potential energy surfaces for F + H₂ reaction The Journal of Chemical Physics, 153 (17). ISSN 0021-9606

Dutta, Joy ; Mukherjee, Soumya ; Naskar, Koushik ; Ghosh, Sandip ; Mukherjee, Bijit ; Ravi, Satyam ; Adhikari, Satrajit (2020) The role of electron–nuclear coupling on multi-state photoelectron spectra, scattering processes and phase transitions Physical Chemistry Chemical Physics, 22 (47). pp. 27496-27524. ISSN 1463-9076

Naskar, Koushik ; Mukherjee, Soumya ; Mukherjee, Bijit ; Ravi, Satyam ; Mukherjee, Saikat ; Sardar, Subhankar ; Adhikari, Satrajit (2020) ADT: A Generalized Algorithm and Program for Beyond Born-Oppenheimer Equations of "N" Dimensional Sub-Hilbert Space Journal of Chemical Theory and Computation, 16 (3). pp. 1666-1680. ISSN 1549-9618

Gupta, Ankur Kumar ; Dhindhwal, Vikash ; Baer, Michael ; Sathyamurthy, Narayanasami ; Ravi, Satyam ; Mukherjee, Soumya ; Mukherjee, Bijit ; Adhikari, Satrajit (2020) Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH₂⁺ Molecular Physics, 118 (12). e1683243. ISSN 0026-8976

Mukherjee, Bijit ; Naskar, Koushik ; Mukherjee, Soumya ; Ghosh, Sandip ; Sahoo, Tapas ; Adhikari, Satrajit (2019) Beyond Born–Oppenheimer theory for spectroscopic and scattering processes International Reviews in Physical Chemistry, 38 (3-4). pp. 287-341. ISSN 0144-235X

Mukherjee, Soumya ; Mukherjee, Bijit ; Sardar, Subhankar ; Adhikari, Satrajit (2019) Extended Born-Oppenheimer equations for non-Abelian situations: A study on NO₃ radical and 1,3,5-C₆H₃F₃⁺ radical cation Computational and Theoretical Chemistry, 1154 . pp. 57-67. ISSN 2210271X

Mukherjee, Soumya ; Dutta, Joy ; Mukherjee, Bijit ; Sardar, Subhankar ; Adhikari, Satrajit (2019) Conical intersections and nonadiabatic coupling terms in 1,3,5-C₆H₃F₃⁺ : A six state beyond Born-Oppenheimer treatment The Journal of Chemical Physics, 150 (6). ISSN 0021-9606

Mukherjee, Soumya ; Mukherjee, Bijit ; Dutta, Joy ; Sardar, Subhankar ; Adhikari, Satrajit (2018) Topological effects in vibronically coupled degenerate electronic states: a case study on nitrate and benzene radical cation ACS Omega, 3 (10). pp. 12465-12475. ISSN 2470-1343

Mukherjee, Soumya ; Mukherjee, Bijit ; Adhikari, Satrajit (2017) Five electronic state beyond Born–Oppenheimer equations and their applications to nitrate and benzene radical cation The Journal of Physical Chemistry A, 121 (33). pp. 6314-6326. ISSN 1089-5639

Mukherjee, Soumya ; Manna, Biplab ; Desai, Aamod V. ; Yin, Yuefeng ; Krishna, Rajamani ; Babarao, Ravichandar ; Ghosh, Sujit K. (2016) Harnessing Lewis acidic open metal sites of metal–organic frameworks: the foremost route to achieve highly selective benzene sorption over cyclohexane Chemical Communications, 52 (53). pp. 8215-8218. ISSN 1359-7345

Manna, Biplab ; Mukherjee, Soumya ; Desai, Aamod V. ; Sharma, Shivani ; Krishna, Rajamani ; Ghosh, Sujit K. (2015) A π-electron deficient diaminotriazine functionalized MOF for selective sorption of benzene over cyclohexane Chemical Communications, 51 (84). pp. 15386-15389. ISSN 1359-7345

Mukherjee, Soumya ; Joarder, Biplab ; Desai, Aamod V. ; Manna, Biplab ; Krishna, Rajamani ; Ghosh, Sujit K. (2015) Exploiting framework flexibility of a metal–organic framework for selective adsorption of styrene over ethylbenzene Inorganic Chemistry, 54 (9). pp. 4403-4408. ISSN 0020-1669