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Bauke, Smits ; Mantu Kumar, Sah ; Koushik, Naskar ; Satrajit, Adhikari ; Jorg, Meyer ; Mark F., Somers (2024) Reactive scattering of H₂ on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation The Journal of Chemical Physics, 161 (15). p. 161. ISSN 0021-9606

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

Sah, Mantu Kumar ; Naskar, Koushik ; Adhikari, Satrajit ; Smits, Bauke ; Meyer, Jorg ; Somers, Mark F. (2024) On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H₂ from Cu(111) at 925 K The Journal of Chemical Physics, 161 (1). p. 161. ISSN 0021-9606

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.

Hazra, Saikat ; Naskar, Koushik ; Adhikari, Satrajit ; Varandas, Antonio J. C. (2024) Ortho–Para Conversion for H⁺ + H₂ Collision in Low Temperature: A Fully Close-Coupled Time-Dependent Wave Packet Study The Journal of Physical Chemistry A, 128 (41). pp. 8833-8844. ISSN 1089-5639

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

Naskar, Koushik ; Ghosh, Sandip ; Adhikari, Satrajit ; Baer, Michael ; Sathyamurthy, Narayanasami (2023) Coupled three-dimensional quantum mechanical wave packet study of proton transfer in H₂⁺ + He collisions on accurate ab initio two-state diabatic potential energy surfaces The Journal of Chemical Physics, 159 (3). p. 159. ISSN 0021-9606

Naskar, Koushik ; Ravi, Satyam ; Adhikari, Satrajit ; Baer, Michael ; Sathyamurthy, Narayanasami (2023) Beyond Born–Oppenheimer Constructed Diabatic Potential Energy Surfaces for HeH₂⁺ The Journal of Physical Chemistry A, 127 (17). pp. 3832-3847. ISSN 1089-5639

Dutta, Joy ; Naskar, Koushik ; Adhikari, Satrajit ; Meyer, Jörg ; Somers, Mark F. (2022) Effect of surface temperature on quantum dynamics of D₂ on Cu(111) using a chemically accurate potential energy surface The Journal of Chemical Physics, 157 (19). ISSN 0021-9606

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

Adhikari, Satrajit ; Baer, Michael ; Sathyamurthy, Narayanasami (2022) HeH₂⁺ : structure and dynamics International Reviews in Physical Chemistry, 41 (1). pp. 49-93. ISSN 0144-235X

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

Dutta, Joy ; Mandal, Souvik ; Adhikari, Satrajit (2022) Formulation of temperature dependent effective Hartree potential incorporating quadratic over linear molecular DOFs-surface modes couplings and its effect on quantum dynamics of D₂ (v = 0, j = 0)/D₂ (v = 0, j = 2) on Cu(111) metal surface Chemical Physics, 552 . p. 111371. ISSN 0301-0104

Naskar, Koushik ; Ghosh, Sandip ; Adhikari, Satrajit (2022) Accurate Calculation of Rate Constant and Isotope Effect for the F + H₂ Reaction by the Coupled 3D Time-Dependent Wave Packet Method on the Newly Constructed Ab Initio Ground Potential Energy Surface The Journal of Physical Chemistry A, 126 (21). pp. 3311-3328. ISSN 1089-5639

Ghosh, Sandip ; Sharma, Rahul ; Adhikari, Satrajit ; Varandas, Antonio J. C. (2021) Dynamical calculations of O(³P) + OH(²π) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates Physical Chemistry Chemical Physics, 23 (38). pp. 21784-21796. ISSN 1463-9076

Dutta, Joy ; Mandal, Souvik ; Adhikari, Satrajit ; Spiering, Paul ; Meyer, Jörg ; Somers, Mark F. (2021) Effect of surface temperature on quantum dynamics of H₂ on Cu(111) using a chemically accurate potential energy surface The Journal of Chemical Physics, 154 (10). ISSN 0021-9606

Ghosh, Sandip ; Sahoo, Tapas ; Baer, Michael ; Adhikari, Satrajit (2021) Charge transfer processes for H + H₂⁺ reaction employing coupled 3D wavepacket approach on beyond Born–Oppenheimer based Ab initio constructed diabatic potential energy surfaces The Journal of Physical Chemistry A, 125 (3). pp. 731-745. 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, Bijit ; Shamasundar, K. R. ; Adhikari, Satrajit ; Baer, Michael (2019) Topological studies related to molecular systems formed during the Big Bang: H₃⁺ as an example International Journal of Quantum Chemistry, 119 (16). e25949. ISSN 0020-7608

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

Dutta, Joy ; Adhikari, Satrajit ; Kovaleva, N. N. (2019) Cubic perturbed centrifugally stabilized excited state in orthorhombic manganites The Journal of Chemical Physics, 150 (6). ISSN 0021-9606

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

Ghosh, Sandip ; Sharma, Rahul ; Adhikari, Satrajit ; Varandas, António J. C. (2019) Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O₂ reaction on the CHIPR potential energy surface Physical Chemistry Chemical Physics, 21 (36). pp. 20166-20176. ISSN 1463-9076

Mandal, Souvik ; Ghosh, Sandip ; Sardar, Subhankar ; Adhikari, Satrajit (2018) The TDDVR approach for molecular photoexcitation, molecule–surface and triatomic reactive scattering processes International Reviews in Physical Chemistry, 37 (3-4). pp. 607-700. ISSN 0144-235X

Mukherjee, Bijit ; Mukherjee, Saikat ; Sardar, Subhankar ; Shamasundar, K.R. ; Adhikari, Satrajit (2018) A beyond Born-Oppenheimer treatment of five state molecular system NO₃ and the photodetachment spectra of its anion Chemical Physics, 515 . pp. 350-359. ISSN 0301-0104

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, Bijit ; Mukhopadhyay, Debasis ; Adhikari, Satrajit ; Baer, Michael (2018) Topological study of the H₃⁺⁺ molecular system: H₃⁺⁺ as a cornerstone for building molecules during the Big Bang Molecular Physics, 116 (19-20). pp. 2435-2448. ISSN 0026-8976

Ghosh, Sandip ; Sharma, Rahul ; Adhikari, Satrajit ; Varandas, Antonio J. C. (2018) 3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O₂ reaction on the CHIPR and DMBE IV potential energy surfaces Physical Chemistry Chemical Physics, 20 (1). pp. 478-488. ISSN 1463-9076

Mukherjee, Bijit ; Ghosh, Sandip ; Adhikari, Satrajit (2018) Beyond Born-Oppenheimer treatment on spectroscopic and scattering processes Journal of Physics: Conference Series, 1148 . ISSN 1742-6588

Ghosh, Sandip ; Mukherjee, Saikat ; Mukherjee, Bijit ; Mandal, Souvik ; Sharma, Rahul ; Chaudhury, Pinaki ; Adhikari, Satrajit (2017) 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-packet approach The Journal of Chemical Physics, 147 (7). ISSN 0021-9606

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, Bijit ; Mukherjee, Saikat ; Sardar, Subhankar ; Shamasundar, K. R. ; Adhikari, Satrajit (2017) An ab initio investigation of non-adiabatic couplings and conical intersections among the lowest five electronic states of the NO₃ radical Molecular Physics, 115 (21-22). pp. 2833-2848. ISSN 0026-8976

Mukherjee, Bijit ; Mukherjee, Saikat ; Shamasundar, K. R. ; Adhikari, Satrajit (2017) Beyond Born-Oppenheimer treatment for the construction of triple-sheeted accurate diabatic Hamiltonian matrix of F+H₂ system Journal of Physics: Conference Series, 833 . ISSN 1742-6588

Ghosh, Sandip ; Sharma, Rahul ; Adhikari, Satrajit ; Varandas, Antonio J.C. (2017) Coupled 3D time-dependent quantum wave-packet study of the O + OH reaction in hyperspherical coordinates on the CHIPR potential energy surface Chemical Physics Letters, 675 . pp. 85-91. ISSN 0009-2614

Talukder, Srijeeta ; Chaudhury, Pinaki ; Adhikari, Satrajit (2017) Selective bond dissociation of HOD molecule by optimally designed polychromatic IR+UV pulse: a genetic-algorithm-based study Molecular Physics, 115 (15-16). pp. 1786-1796. ISSN 0026-8976

Mukherjee, Bijit ; Mukherjee, Saikat ; Adhikari, Satrajit (2016) Ab - initio non-adiabatic couplings among three lowest singlet states of H₃⁺: construction of multisheeted diabatic potential energy surfaces Journal of Physics: Conference Series, 759 . ISSN 1742-6588

Mukherjee, Saikat ; Mukherjee, Bijit ; Sardar, Subhankar ; Adhikari, Satrajit (2015) Ab initio constructed diabatic surfaces of NO₂ and the photodetachment spectra of its anion The Journal of Chemical Physics, 143 (24). ISSN 0021-9606

Talukder, Srijeeta ; Sen, Shrabani ; Shandilya, Bhavesh K. ; Sharma, Rahul ; Chaudhury, Pinaki ; Adhikari, Satrajit (2015) Enhancing the branching ratios in the dissociation channels for O¹⁶O¹⁶O¹⁸ molecule by designing optimum laser pulses: A study using stochastic optimization The Journal of Chemical Physics, 143 (14). ISSN 0021-9606

Ghosh, Sandip ; Sahoo, Tapas ; Adhikari, Satrajit ; Sharma, Rahul ; Varandas, António J. C. (2015) Coupled 3D time-dependent wave-packet approach in hyperspherical coordinates: The D⁺+H₂ reaction on the triple-sheeted DMBE potential energy surface The Journal of Physical Chemistry A, 119 (50). pp. 12392-12403. ISSN 1089-5639

Mandal, Souvik ; Sahoo, Tapas ; Ghosh, Sandip ; Adhikari, Satrajit (2015) The effect of surface temperature on H₂/D₂(v= 0,j= 0)–Ni(100) scattering processes Molecular Physics, 113 (19-20). pp. 3042-3056. ISSN 0026-8976

Sahoo, Tapas ; Ghosh, Sandip ; Adhikari, Satrajit ; Sharma, Rahul ; Varandas, Antonio J. C. (2015) Low-temperature D⁺ + H₂ reaction: A time-dependent coupled wave-packet study in hyperspherical coordinates The Journal of Chemical Physics, 142 (2). ISSN 0021-9606

Khan, Basir Ahamed ; Sardar, Subhankar ; Sarkar, Pranab ; Adhikari, Satrajit (2014) Multisurface multimode molecular dynamical simulation of naphthalene and anthracene radical cations by using nearly linear scalable time-dependent discrete variable Representation Method The Journal of Physical Chemistry A, 118 (49). pp. 11451-11470. ISSN 1089-5639

Mukherjee, Saikat ; Mukhopadhyay, Debasis ; Adhikari, Satrajit (2014) Conical intersections and diabatic potential energy surfaces for the three lowest electronic singlet states of H₃⁺H₃⁺ The Journal of Chemical Physics, 141 (20). ISSN 0021-9606

Mukherjee, Saikat ; Adhikari, Satrajit (2014) The excited states of K₃ cluster: The molecular symmetry adapted non-adiabatic coupling terms and diabatic Hamiltonian matrix Chemical Physics, 440 . pp. 106-118. ISSN 0301-0104

Sahoo, Tapas ; Ghosh, Sandip ; Adhikari, Satrajit ; Sharma, Rahul ; Varandas, Antonio J. C. (2014) Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical coordinates: application to the adiabatic singlet-state(1¹A') D⁺ + H₂ reaction The Journal of Physical Chemistry A, 118 (26). pp. 4837-4850. ISSN 1089-5639

Csehi, A. ; Bende, A. ; Halász, G. J. ; Vibók, Á. ; Das, A. ; Mukhopadhyay, D. ; Mukherjee, S. ; Adhikari, Satrajit ; Baer, M. (2014) Dressed Adiabatic and Diabatic Potentials To Study Topological Effects for F + H₂ The Journal of Physical Chemistry A, 118 (33). pp. 6361-6366. ISSN 1089-5639

Csehi, A. ; Bende, A. ; Halász, G. J. ; Vibók, Á. ; Das, A. ; Mukhopadhyay, D. ; Mukherjee, S. ; Adhikari, Satrajit ; Baer, Michael (2013) Dressed adiabatic and diabatic potentials for the Renner–Teller/Jahn–Teller F + H₂ system The Journal of Physical Chemistry A, 117 (36). pp. 8497-8505. ISSN 1089-5639

Shandilya, Bhavesh K. ; Sen, Shrabani ; Sahoo, Tapas ; Talukder, Srijeeta ; Chaudhury, Pinaki ; Adhikari, Satrajit (2013) Selective bond breaking mediated by state specific vibrational excitation in model HOD molecule through optimized femtosecond IR pulse: A simulated annealing based approach The Journal of Chemical Physics, 139 (3). ISSN 0021-9606

Sardar, Subhankar ; Mukherjee, Saikat ; Paul, Amit Kumar ; Adhikari, Satrajit (2013) Conical intersections between X²A₁ and A²B₂ electronic states of NO₂ Chemical Physics, 416 . pp. 11-20. ISSN 0301-0104

Mukherjee, Saikat ; Bandyopadhyay, Sudip ; Paul, Amit Kumar ; Adhikari, Satrajit (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 cluster The Journal of Physical Chemistry A, 117 (16). pp. 3475-3495. ISSN 1089-5639

Khan, Basir Ahamed ; Sardar, Subhankar ; Sahoo, Tapa S ; Sarkar, Pranab ; Adhikari, Satrajit (2013) Nearly linear scalability of time-dependent discrete variable representation (TDDVR) method for the dynamics of multi-surface multi-mode hamiltonian Journal of Theoretical and Computational Chemistry, 12 (05). ISSN 0219-6336

Adhikari, Satrajit ; Varandas, António J.C. (2013) The coupled 3D wave packet approach for triatomic reactive scattering in hyperspherical coordinates Computer Physics Communications, 184 (2). pp. 270-283. ISSN 0010-4655

Mukherjee, Saikat ; Bandyopadhyay, Sudip ; Paul, Amit Kumar ; Adhikari, Satrajit (2013) The molecular symmetry adapted non - adiabatic coupling terms and diabatic Hamiltonian matrix Journal of Physics: Conference Series, 428 . 012008. ISSN 1742-6588

Csehi, A. ; Bende, A. ; Halász, G. J. ; Vibók, Á. ; Das, A. ; Mukhopadhyay, D. ; Mukherjee, S. ; Adhikari, Satrajit ; Baer, Michael (2012) Dressed adiabatic and diabatic potentials for the Renner–Teller/Jahn–Teller F + H₂ system The Journal of Physical Chemistry A, 117 (36). pp. 8497-8505. ISSN 1089-5639

Shandilya, Bhavesh K. ; Sarma, Manabendra ; Adhikari, Satrajit ; Mishra, Manoj K. (2012) Time dependent wave packet treatment of ²ℼ_gN₂^- and ³∑^-NO^- shape resonances using two‐dimensional surfaces for electron‐N₂ and NO interactions International Journal of Quantum Chemistry, 113 (2). pp. 130-138. ISSN 0020-7608

Das, Anita ; Mukhopadhyay, Debasis ; Adhikari, Satrajit ; Baer, Michael (2012) The adiabatic‐to‐diabatic transformation angle and the berry phase for coupled jahn–teller/renner–teller systems: The F + H₂ as a case study International Journal of Quantum Chemistry, 112 (13). pp. 2561-2570. ISSN 0020-7608

Shandilya, Bhavesh K ; Sarma, Manabendra ; Adhikari, Satrajit ; Mishra, Manoj K (2012) Vibrational excitation resulting from electron capture in LUMO of F₂ and HCl – A treatment using the time-dependent wave packet approach# Journal of Chemical Sciences, 124 (1). pp. 141-148. ISSN 0974-3626

SARDAR, SUBHANKAR ; Adhikari, Satrajit (2012) A quantum-classical simulation of a multi-surface multi-mode nuclear dynamics on C₆H₆⁺ incorporating degeneracy among electronic states Journal of Chemical Sciences, 124 (1). pp. 51-58. ISSN 0974-3626

Sahoo, Tapas ; Mukherjee, Saikat ; Adhikari, Satrajit (2012) Surface temperature effect on the scattering of D₂(v = 0, j = 0)-Cu(111) system The Journal of Chemical Physics, 136 (8). ISSN 0021-9606

Das, Anita ; Sahoo, Tapas ; Mukhopadhyay, Debasis ; Adhikari, Satrajit ; Baer, Michael (2012) Dressed adiabatic and diabatic potentials to study conical intersections for F + H₂ The Journal of Chemical Physics, 136 (5). ISSN 0021-9606

Das, A. ; Mukhopadhyay, D. ; Adhikari, S. ; Baer, M. (2011) Diabatization of the reactive F + H₂ system employing rigorous Berry phases The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, 65 (3). pp. 373-381. ISSN 1434-6060

Das, Anita ; Mukhopadhyay, Debasis ; Adhikari, Satrajit ; Baer, Michael (2011) Derivation of diabatic potentials for F+H₂ employing non-adiabatic coupling terms Chemical Physics Letters, 517 (1-3). pp. 92-97. ISSN 0009-2614

Sardar, Subhankar ; Puzari, Panchanan ; Adhikari, Satrajit (2011) Multi-state multi-mode nuclear dynamics on three isomers of C₆H₄F⁺₂ using parallelized TDDVR approach Physical Chemistry Chemical Physics, 13 (35). pp. 15960-15972. ISSN 1463-9076

Paul, Amit Kumar ; Ray, Somrita ; Mukhopadhyay, Debasis ; Adhikari, Satrajit (2011) Ab initio calculations on the excited states of Na₃ cluster to explore beyond Born-Oppenheimer theories: Adiabatic to diabatic potential energy surfaces and nuclear dynamics The Journal of Chemical Physics, 135 (3). ISSN 0021-9606

Sahoo, Tapas ; Sardar, Subhankar ; Adhikari, Satrajit (2011) The effect of phonon modes on the D₂(v=0,j=0)–Cu(111) scattering processes Physica Scripta, 84 (2). 028105. ISSN 0031-8949

Paul, Amit Kumar ; Ray, Somrita ; Mukhopadhyay, Debasis ; Adhikari, Satrajit (2011) Conical intersections in 2²E' states of Na₃ cluster Chemical Physics Letters, 508 (4-6). pp. 300-305. ISSN 0009-2614

Sardar, Subhankar ; Paul, Amit Kumar ; Sharma, Rahul ; Adhikari, Satrajit (2011) A “classical” trajectory driven nuclear dynamics by a parallelized quantum‐classical approach to a realistic model Hamiltonian of benzene radical cation International Journal of Quantum Chemistry, 111 (12). pp. 2741-2759. ISSN 0020-7608

Sardar, Subhankar ; Paul, Amit Kumar ; Sharma, Rahul ; Adhikari, Satrajit (2011) A “classical” trajectory driven nuclear dynamics by a parallelized quantum‐classical approach to a realistic model Hamiltonian of benzene radical cation International Journal of Quantum Chemistry, 111 (12). pp. 2741-2759. ISSN 0020-7608

Sahoo, Tapas ; Sardar, Subhankar ; Mondal, Padmabati ; Sarkar, Biplab ; Adhikari, Satrajit (2011) Effect of surface nodes on the six-dimensional molecule–surface scattering dynamics of H₂–Cu(100) and D₂–Cu(111) systems The Journal of Physical Chemistry A, 115 (21). pp. 5256-5273. ISSN 1089-5639

Sahoo, Tapas ; Sardar, Subhankar ; Adhikari, Satrajit (2011) The effect of phonon modes on the H₂(v, j)/D₂(v, j)–Cu(1nn) scattering processes Physical Chemistry Chemical Physics, 13 (21). pp. 10100-10110. ISSN 1463-9076

Sarma, Manabendra ; Adhikari, Satrajit ; Mishra, M.K. (2010) Laser assisted control of selective bond dissociation in HOD–some mechanistic insights Molecular Physics, 107 (8-12). pp. 939-961. ISSN 0026-8976

Sardar, Subhankar ; Paul, Amit Kumar ; Adhikari, Satrajit (2010) A quantum-classical simulation of the nuclear dynamics in NO^-₂ and C₆H⁺₆ with realistic model Hamiltonian Journal of Chemical Sciences, 122 (4). pp. 491-510. ISSN 0974-3626

Paul, Amit K. ; Adhikari, Satrajit ; Baer, Michael (2010) A treatise on the interaction of molecular systems with short-pulsed highly-intense external fields Physics Reports, 496 (3). pp. 79-107. ISSN 0370-1573

Paul, Amit K. ; Adhikari, Satrajit ; Baer, Michael ; Baer, Roi (2010) H₂⁺ photodissociation by an intense pulsed photonic Fock state Physical Review A, 81 (1). ISSN 1050-2947

Paul, Amit K. ; Adhikari, Satrajit ; Baer, Michael (2010) Space-time contours to treat intense field-dressed molecular states The Journal of Chemical Physics, 132 (3). ISSN 0021-9606

Das, Anita ; Mukhopadhyay, Debasis ; Adhikari, Satrajit ; Baer, Michael (2010) Renner–Teller intersections along the collinear axes of polyatomic molecules: H₂CN as a case study The Journal of Chemical Physics, 133 (8). ISSN 0021-9606

Sardar, Subhankar ; Puzari, Panchanan ; Adhikari, Satrajit (2010) The multistate multimode vibronically coupled nuclear dynamics of monofluorobenzene radical cation using a parallelized TDDVR approach Chemical Physics Letters, 496 (4-6). pp. 341-346. ISSN 0009-2614

Sardar, Subhankar ; Paul, Amit Kumar ; Adhikari, Satrajit (2009) A parallelised quantum-classical approach to the molecular dynamics of allene (C₃H_m4^m+) radical cation Molecular Physics, 107 (23-24). pp. 2467-2479. ISSN 0026-8976

Kumar Paul, Amit ; Sardar, Subhankar ; Sarkar, Biplab ; Adhikari, Satrajit (2009) Single surface beyond Born–Oppenheimer equation for a three-state model Hamiltonian of Na₃ cluster The Journal of Chemical Physics, 131 (12). ISSN 0021-9606

Paul, Amit K. ; Adhikari, Satrajit ; Mukhopadhyay, Debasis ; Halász, Gabor J. ; Vibók, Ágnes ; Baer, Roi ; Baer, Michael (2009) Photodissociation of H₂⁺ upon exposure to an intense pulsed photonic fock state The Journal of Physical Chemistry A, 113 (26). pp. 7331-7337. ISSN 1089-5639

Sardar, Subhankar ; Paul, Amit Kumar ; Sharma, Rahul ; Adhikari, Satrajit (2009) The multistate multimode vibronic dynamics of benzene radical cation with a realistic model Hamiltonian using a parallelized algorithm of the quantumclassical approach The Journal of Chemical Physics, 130 (14). ISSN 0021-9606

Sarma, Manabendra ; Adhikari, Satrajit ; Mishra, Manoj K. (2008) An examination of the expectation value profiles for average stretch and momentum in O−H and O−D bonds of the HOD molecule to determine their role in selective photodissociation The Journal of Physical Chemistry A, 112 (51). pp. 13302-13307. ISSN 1089-5639

Sarkar, Biplab ; Adhikari, Satrajit (2008) A rigorous approach to the formulation of extended Born‐Oppenheimer equation for a three‐state system International Journal of Quantum Chemistry, 109 (4). pp. 650-667. ISSN 0020-7608

Sarkar, Biplab ; Adhikari, Satrajit (2008) Curl condition for a four-state Born−Oppenheimer system employing the Mathieu equation The Journal of Physical Chemistry A, 112 (40). pp. 9868-9885. ISSN 1089-5639

Sardar, Subhankar ; Paul, Amit Kumar ; Mondal, Padmabati ; Sarkar, Biplab ; Adhikari, Satrajit (2008) A quantum-classical approach to the molecular dynamics of butatriene cation with a realistic model Hamiltonian Physical Chemistry Chemical Physics, 10 (42). pp. 6388-6398. ISSN 1463-9076

Sarma, Manabendra ; Adhikari, Satrajit ; Mishra, Manoj K. (2008) Mechanistic investigation of vibrational fine structure in e‐H₂ scattering using local complex potential‐based time dependent wave packet approach International Journal of Quantum Chemistry, 108 (6). pp. 1044-1051. ISSN 0020-7608

Singh, Raman Kumar ; Sarma, Manabendra ; Jain, Ankit ; Adhikari, Satrajit ; Mishra, Manoj K. (2008) Calculation of vibrational excitation cross-sections in resonant electron-molecule scattering using the time-dependent wave packet (TDWP) approach with application to the ²ℼ CO^- shape resonance Journal of Chemical Sciences, 119 (5). pp. 385-389. ISSN 0253-4134

Sarma, Manabendra ; Adhikari, Satrajit ; Mishra, Manoj K. (2007) Selective photodissociation of O–H and O–D bonds from ground vibrational state of HOD using simple UV pulses The Journal of Chemical Physics, 127 (2). ISSN 0021-9606

Sarkar, Biplab ; Adhikari, Satrajit ; Baer, Michael (2007) Space-time contours to treat intense field-dressed molecular states. I. Theory The Journal of Chemical Physics, 127 (1). ISSN 0021-9606

Sarkar, Biplab ; Adhikari, Satrajit ; Baer, Michael (2007) Space-time contours to treat intense field-dressed molecular states. II. Applications The Journal of Chemical Physics, 127 (1). ISSN 0021-9606

Sarma, Manabendra ; Adhikari, Satrajit ; Mishra, Manoj K. (2007) Simple systematization of vibrational excitation cross-section calculations for resonant electron-molecule scattering in the boomerang and impulse models The Journal of Chemical Physics, 126 (4). ISSN 0021-9606

Sarma, Manabendra ; Adhikari, Satrajit ; Mishra, Manoj K. (2007) Selective control of HOD photodissociation using CW lasers Journal of Chemical Sciences, 119 (5). pp. 377-384. ISSN 0253-4134

Sarkar, Biplab ; Adhikari, Satrajit ; Baer, Michael (2007) Do intense electromagnetic fields annihilate∕create conical intersections? The Journal of Chemical Physics, 126 (1). ISSN 0021-9606

Saha, Aparna ; Sarkar, Pranab ; Adhikari, Satrajit (2006) Fourier grid Hamiltonian‐based multidimensional Floquet propagator method for continuous, pulsed, and bichromatic laser field: Application to the multiphoton dissociation dynamics of HCN molecule International Journal of Quantum Chemistry, 107 (6). pp. 1285-1294. ISSN 0020-7608

Adhikari, Satrajit ; Deshpande, Sarin ; Sarma, Manabendra ; Kurkal, Vandana ; Mishra, M.K. (2006) Selective control of photodissociation in deutereted water molecule HOD Radiation Physics and Chemistry, 75 (12). pp. 2106-2118. ISSN 0969-806X

Puzari, Panchanan ; Sarkar, Biplab ; Adhikari, Satrajit (2006) A quantum-classical approach to the molecular dynamics of pyrazine with a realistic model Hamiltonian The Journal of Chemical Physics, 125 (19). ISSN 0021-9606

Sarkar, Biplab ; Bhadauria, Deepak K.S. ; Verma, Nitin ; Adhikari, Satrajit (2006) The effect of cluster environment on a chemical reaction Chemical Physics, 328 (1-3). pp. 338-344. ISSN 0301-0104

Puzari, Panchanan ; Sarkar, Biplab ; Adhikari, Satrajit (2006) Matrix representation of vector potential: DVR and TDDVR formulations and dynamics Chemical Physics, 324 (2-3). pp. 497-506. ISSN 0301-0104

Sarma, Manabendra ; Adhikari, Satrajit ; Mishra, M.K. (2006) Selective control of HOD photodissociation using low quanta O–D excitation and field optimized initial state (FOIST) based combination of states and colors Chemical Physics Letters, 420 (4-6). pp. 321-329. ISSN 0009-2614

Sarkar, Biplab ; Adhikari, Satrajit (2006) Extended Born-Oppenheimer equation for a three-state system The Journal of Chemical Physics, 124 (7). ISSN 0021-9606

Puzari, Panchanan ; Swathi, Rotti S. ; Sarkar, Biplab ; Adhikari, Satrajit (2005) A quantum-classical approach to the photoabsorption spectrum of pyrazine The Journal of Chemical Physics, 123 (13). ISSN 0021-9606

Puzari, Panchanan ; Sarkar, Biplab ; Adhikari, Satrajit (2005) Quantum dynamics of inelastic scattering with a moving grid International Journal of Quantum Chemistry, 105 (3). pp. 209-224. ISSN 0020-7608

Puzari, Panchanan ; Sarkar, Biplab ; Adhikari, Satrajit (2004) Quantum-classical dynamics of scattering processes in adiabatic and diabatic representations The Journal of Chemical Physics, 121 (2). pp. 707-721. ISSN 0021-9606

Puzari, Panchanan ; Deshpande, Sarin A. ; Adhikari, Satrajit (2004) A quantum-classical treatment of non-adiabatic transitions Chemical Physics, 300 (1-3). pp. 305-323. ISSN 0301-0104

Puzari, Panchanan ; Adhikari, Satrajit (2004) Semi‐classical formulation of time‐dependent discrete variable representation method International Journal of Quantum Chemistry, 98 (5). pp. 434-446. ISSN 0020-7608

Barkakaty, Balaka ; Adhikari, Satrajit (2003) Time-dependent discrete variable representation method in a tunneling problem The Journal of Chemical Physics, 118 (12). pp. 5302-5318. ISSN 0021-9606

Adhikari, Satrajit ; Baer, Roi (2001) Augmented Lagrangian method for order-N electronic structure The Journal of Chemical Physics, 115 (1). pp. 11-14. ISSN 0021-9606

Adhikari, Satrajit ; Billing, G.D. (2000) The geometric phase effect in chemical reactions Chemical Physics, 259 (2-3). pp. 149-172. ISSN 0301-0104

Baer, Michael ; Lin, Sheng H. ; Alijah, Alexander ; Adhikari, Satrajit ; Billing, Gert D. (2000) Extended approximated Born-Oppenheimer equation. I. Theory Physical Review A, 62 (3). ISSN 1050-2947

Adhikari, Satrajit ; Billing, Gert D. (2000) A time-dependent discrete variable representation method The Journal of Chemical Physics, 113 (4). pp. 1409-1414. ISSN 0021-9606

Billing, G.D. ; Adhikari, Satrajit (2000) The time-dependent discrete variable representation method in molecular dynamics Chemical Physics Letters, 321 (3-4). pp. 197-204. ISSN 0009-2614

Adhikari, Satrajit ; Billing, Gert D. (2000) Four-dimensional quantum and two-dimensional classical mechanical study of molecule–surface interactions The Journal of Chemical Physics, 112 (8). pp. 3884-3889. ISSN 0021-9606

Adhikari, Satrajit ; Billing, Gert D. (1999) The effect of a cluster on a chemical reaction: A quasiclassical trajectory study Chemical Physics, 250 (3). pp. 295-301. ISSN 0301-0104

Adhikari, Satrajit ; Billing, Gert D. (1999) The Gauss–Hermite basis set in a tunneling problem Chemical Physics Letters, 309 (3-4). pp. 249-256. ISSN 0009-2614

Adhikari, Satrajit ; Billing, Gert D. (1999) The Hermite correction method for nonadiabatic transitions The Journal of Chemical Physics, 111 (1). pp. 48-53. ISSN 0021-9606.

Adhikari, Satrajit ; Billing, Gert D. (1999) The conical intersection effects and adiabatic single-surface approximations on scattering processes: A time-dependent wave packet approach The Journal of Chemical Physics, 111 (1). pp. 40-47. ISSN 0021-9606

Adhikari, Satrajit ; Billing, Gert D. (1999) Hermite correction method in hyperspherical coordinates: Application to chemical reactions Chemical Physics Letters, 305 (1-2). pp. 109-116. ISSN 0009-2614

Adhikari, Satrajit ; Billing, Gert D. (1998) Semiclassical reactive scattering: the Hermite correction method in hyperspherical coordinates Chemical Physics, 238 (1). pp. 69-84. ISSN 0301-0104

Adhikari, Satrajit ; Billing, Gert D (1998) The geometric phase effect on differential cross sections in chemical reactions: A classical mechanical approach Chemical Physics Letters, 289 (3-4). pp. 219-223. ISSN 0009-2614

Adhikari, Satrajit ; Billing, Gert D. (1998) A classical mechanical study of the geometric phase effect in chemical reactions Chemical Physics Letters, 284 (1-2). pp. 31-38. ISSN 0009-2614

Adhikari, Satrajit (1998) New propagator schemes for explicitly time-dependent hamiltonians: applications to the multiphoton dissociation dynamics of diatoms and quantum adiabatic processes Chemical Physics, 226 (1-2). pp. 25-45. ISSN 0301-0104

Adhikari, Satrajit ; Billing, Gert D. (1997) The geometric phase effect in chemical reactions: A quasiclassical trajectory study The Journal of Chemical Physics, 107 (16). pp. 6213-6218. ISSN 0021-9606

Sarkar, P. ; Adhikari, Satrajit (1997) Multidimensional propagator scheme for explicitly time-dependent Hamiltonians: applications to the multiphoton dissociation dynamics of the HCN molecule Chemical Physics Letters, 277 (4). pp. 284-290. ISSN 0009-2614

Adhikari, Satrajit (1996) New propagator schemes for explicitly time-dependent Hamiltonians: applications to the multiphoton dissociation dynamics of diatoms Chemical Physics Letters, 262 (5). pp. 526-532. ISSN 0009-2614

Sarkar, Pranab ; Adhikari, Satrajit ; Bhattacharyya, S.P. (1996) On the tunneling dynamics of a cubic oscillator with a time-dependent harmonic frequency Chemical Physics Letters, 252 (3-4). pp. 189-194. ISSN 0009-2614