Dr. Soumya Mukherjee
Assistant Professor
Google Scholar: https://scholar.google.com/citations?user=nE1jofwAAAAJ&hl=en
Scopus: https://www.scopus.com/authid/detail.uri?authorId=57672563200
ORCID: https://orcid.org/0009-0006-8563-920X 9
Vidwan: https://vidwan.inflibnet.ac.in/profile/582656
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U.G |
CHY 107 or CHY 24110 or CY 1110: Environmental Chemistry |
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CHY 125 or CHY 24126 or CY 1126: Chemistry Practical or Engineering Chemistry Laboratory |
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P.G |
CHY 24533: Instrumental Methods of Analysis |
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CY MS 513: Organic Chemistry I |
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CHY 24518 or CY MS 518: Seminar I |
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CY MS 517: Organic Chemistry Lab I |
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CHY 24523: Organic Chemistry – II (Heterocyclic Compounds and Organic Reagents) |
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CHY 24551: Chemical and Statistical Thermodynamics |
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CHY 24528: Seminar II |
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CHY 529 or CHY 24527: Organic Chemistry Lab II |
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CHY 614 or CHY 24617: Chemistry Lab III or Organic Chemistry Lab III and Minor Project-III (Self learning) |
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CHY 615: Seminar II |
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CHY 659 or CHY 24614: Natural Products and Medicinal Chemistry |
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Organization |
Start Date |
End Date |
Designation |
Nature of Work |
| Maulana Azad National Institute of Technology, Bhopal | 10th September, 2025 | Till Now | Assistant Professor Grade-II (Pay Level-11) | Teaching & Research |
| Maulana Azad National Institute of Technology, Bhopal | 8th January, 2024 | 9th September, 2025 | Assistant Professor Grade-II (Pay Level-10) | Teaching & Research |
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Name of the Student |
Type | Co-Supervisor | Research Area |
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Priyanka Kumari |
Part Time Ph.D |
Dr. Rampal Pandey |
Beyond Born-Oppenheimer Theory, Computational H2 Storage Study |
| Radheshyam Trivedi | Part Time Ph.D | Prof. Amit Dubey | Beyond Born-Oppenheimer Theory, Computational Atmospheric Chemistry |
| Manpreet Singh | Part Time Ph.D | Computational Material Chemistry | |
| P. Ayushi Rao | Full Time Ph.D | Computational Biochemistry | |
| Poonam Ahirwar | ANRF Project Scholar | Computational Environmental Chemistry, Molecular Docking | |
| Mansi Sunil Parab | M.Sc. Project Student (completed on June, 2025) | Computational H2 Storage Study | |
| Kuldeep Nagar | M.Sc. Project Student (completed on June, 2025) | Computational Atmospheric Chemistry | |
| Tanu | M.Sc. Project Student (started on August, 2025) | Computational Organic Chemistry | |
| Neha Bharti | M.Sc. Project Student (started on August, 2025) | Computational Organic Chemistry |
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Title |
Sponsoring Agency |
Duration |
Details |
Amount |
Co-PI (if any) |
| In-Silico Study of Designing Eco-Friendly Reagents for Prevention of Environmental Pollutions Leading to Sustainable Development | ANRF, DST, India | Three years (17th June, 2025 to 16th June, 2028) | In this project, ab initio investigations, namely, calculations of optimized structure, single-point energy, dipole moment and many other properties will be performed for various atmospheric / hydrospheric reactions. Those parameters will be further used to generate adiabatic potential energy curves (PECs) / surfaces (PESs) and non-adiabatic coupling terms (NACTs) followed by diabatic PECs/PESs and couplings (smooth, single-valued and continuous) using first principle based adiabatic to diabatic transformation (ADT). The procedure helps us to predict the feasibility (exothermicity and endothermicity) of a particular environmental reaction in a more accurate way. | INR 57,84,480/- | No |
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Calculation of Photoelectron Spectra of Cumulenes: Butatriene Molecule As a Test Example |
MANIT, Bhopal | One year (2024-2025) | Application of BBO theory on Cumulenes systems and calculation of photoelectron spectra | INR 5,00,000/- | No |
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Title |
Sponsoring Agency |
Duration |
Amount |
Co-Investigator (if any) |
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Authors |
Title |
Journal |
VOL. NO., PAGE NO |
YEAR |
SCI/ Scopus |
IMPACT FACTOR |
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Soumya Mukherjee, Bijit Mukherjee and Satrajit Adhikari |
Five Electronic State Beyond Born–Oppenheimer Equations and Their Applications to Nitrate and Benzene Radical Cation |
The Journal of Physical Chemistry A |
121, 6314 |
2017 |
SCI |
2.8 |
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Soumya Mukherjee, Bijit Mukherjee, Joy Dutta, Subhankar Sardar and Satrajit Adhikari |
Topological Effects in Vibronically Coupled Degenerate Electronic States: A Case Study on Nitrate and Benzene Radical Cation |
ACS Omega |
3, 12465 |
2018 |
SCI |
4.3 |
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Soumya Mukherjee, Joy Dutta, Bijit Mukherjee, Subhankar Sardar and Satrajit Adhikari |
Conical Intersections and Nonadiabatic Coupling Terms in 1,3,5-C6H3F3+ : A Six State Beyond Born-Oppenheimer Treatment |
Journal of Chemical Physics |
150, 064308 |
2019 |
SCI |
3.1 |
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Soumya Mukherjee, Bijit Mukherjee, Subhankar Sardar and Satrajit Adhikari |
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, 57 |
2019 |
SCI |
2.8 |
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Bijit Mukherjee, Koushik Naskar, Soumya Mukherjee, Sandip Ghosh, Tapas Sahoo and Satrajit Adhikari |
Beyond Born-Oppenheimer Theory for Spectroscopic and Scattering Processes |
International Reviews in Physical Chemistry |
38, 287 |
2019 |
SCI |
3.1 |
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Koushik Naskar, Soumya Mukherjee, Bijit Mukherjee, Satyam Ravi, Saikat Mukherjee, Subhankar Sardar and Satrajit Adhikari |
ADT: A Generalized Algorithm and Program for Beyond Born-Oppenheimer Equations of “N” Dimensional Sub-Hilbert Space |
Journal of Chemical Theory and Computation |
16, 1666 |
2020 |
SCI |
5.5 |
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Joy Dutta, Soumya Mukherjee, Koushik Naskar, Sandip Ghosh, Bijit Mukherjee, Satyam Ravi and Satrajit Adhikari |
The Role of Electron-Nuclear Coupling on Multi-State Photoelectron Spectra, Scattering Processes and Phase Transitions |
Physical Chemistry Chemical Physics (Perspective) |
22, 27496 |
2020 |
SCI |
2.9 |
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Ankur Kumar Gupta, Vikash Dhindhwal, Michael Baer, Narayanasami Sathyamurthy, Satyam Ravi, Soumya Mukherjee, Bijit Mukherjee and Satrajit Adhikari |
Non-Adiabatic Coupling and Conical Intersection(s) Between Potential Energy Surfaces for HeH2+ |
Molecular Physics |
118, e1683243 |
2020 |
SCI |
1.8 |
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Satyam Ravi, Soumya Mukherjee, Bijit Mukherjee, Satrajit Adhikari, Narayanasami Sathyamurthy and Michael Baer |
Non-Adiabatic Coupling as a Frictional Force in the Formation of H3+ : a Model Dynamical Study |
The European Physical Journal D |
74, 1 |
2020 |
SCI |
1.5 |
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Bijit Mukherjee, Koushik Naskar, Soumya Mukherjee, Satyam Ravi, K. R. Shamasundar, Debasis Mukhopadhyay and Satrajit Adhikari |
Beyond Born-Oppenheimer Constructed Diabatic Potential Energy Surfaces for F + H2 Reaction |
The Journal of Chemical Physics |
153, 174301 |
2020 |
SCI |
3.1 |
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Soumya Mukherjee, Satyam Ravi, Koushik Naskar, Subhankar Sardar and Satrajit Adhikari |
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, 094306 |
2021 |
SCI |
3.1 |
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Satyam Ravi, Soumya Mukherjee, Bijit Mukherjee, Satrajit Adhikari, Narayanasami Sathyamurthy and Michael Baer |
Non-Adiabatic Coupling as a Frictional Force in (He, H, H)+ Dynamics and the Formation of HeH2+ |
Molecular Physics |
119, e1811907 |
2021 |
SCI |
1.8 |
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Soumya Mukherjee, Satyam Ravi, Joy Dutta, Subhankar Sardar and Satrajit Adhikari |
Beyond Born-Oppenheimer based Diabatic Surfaces of 1,3,5-C6H3F3+ to Generate the Photoelectron Spectra using Time-Dependent Discrete Variable Representation Approach |
Physical Chemistry Chemical Physics |
24, 2185 |
2022 |
SCI |
2.9 |
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Joy Dutta, Satyam Ravi, Soumya Mukherjee, Avik Kumar Ojha and Satrajit Adhikari |
Jahn-Teller Effect in Orthorhombic Manganites : Ab Initio Hamiltonian and Roto-vibrational Spectrum |
The Journal of Physical Chemistry A |
126, 691 |
2022 |
SCI |
2.8 |
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Soumya Mukherjee, Saikat Hazra, Sandip Ghosh, Saikat Mukherjee and Satrajit Adhikari |
Trajectory Surface Hopping vs. Quantum Scattering Calculations on D+ + H2 and H + H2+ Reactions using Ab Initio Surfaces and Couplings |
Chemical Physics |
560, 111588 |
2022 |
SCI |
2.0 |
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Saikat Hazra, Soumya Mukherjee, Satyam Ravi, Subhankar Sardar and Satrajit Adhikari |
Construction of Beyond Born-Oppenheimer Based Diabatic Surfaces and Generation of Photoabsorption Spectra: The Touchstone Pyrazine (C4N2H4) |
ChemPhysChem |
23, e202200482 |
2022 |
SCI |
2.2 |
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Mantu Kumar Sah, Soumya Mukherjee, Koushik Naskar, Saikat Hazra and Satrajit Adhikari |
Curl Condition: Existence of Sub-Hilbert Space for Molecular Species or Chemical Processes |
International Journal of Quantum Chemistry |
123, e27212 |
2023 |
SCI |
2.0 |
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Michael Baer, Soumya Mukherjee, Satyam Ravi, Satrajit Adhikari and Narayanasami Sathyamurthy |
The Quantum Mechanical Non-adiabatic coupling Term as friction in the formation of DH2+ |
Advances in Quantum Chemistry |
89, 291-304 |
2023 |
SCI |
1.8 |
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Soumya Mukherjee, Koushik Naskar, Saikat Hazra, Mantu Kumar Sah and Satrajit Adhikari |
Beyond Born-Oppenheimer Treatment for Multi-State Photoelectron Spectra, Phase Transitions of Solids and Scattering Processes |
Journal of Physics: Conference Series |
2769, 012012 |
2023 |
SCI |
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Mantu Kumar Sah, Soumya Mukherjee, Swagato Saha, Koushik Naskar and Satrajit Adhikari |
Photoelectron Spectra of Benzene: Can Path Dependent Diabatic Surfaces Provide Unique Observables? |
Journal of Chemical Physics |
159, 244116 |
2023 |
SCI |
3.1 |
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Koushik Naskar, Soumya Mukherjee, Sandip Ghosh and Satrajit Adhikari |
Coupled 3D (J ≥ 0) Time-Dependent Wave Packet Calculation for the F + H2 Reaction on Accurate Ab Initio Multi-State Diabatic Potential Energy Surfaces |
Journal of Physical Chemistry A |
128, 1438 |
2024 |
SCI |
2.8 |
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Soumya Mukherjee, Swagato Saha, Sandip Ghosh, Satrajit Adhikari, Narayanasami Sathyamurthy, Michael Baer |
Quasi-classical Trajectory Calculations on a Two-state Potential |
Journal of Physical Chemistry A |
128, 7691 |
2024 |
SCI |
2.8 |
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Priyanka Trivedi, Soumya Mukherjee and Rampal Pandey |
Synthetic Strategies and applications of Porous Framework Materials: Special Attention towards MOFs |
SMS Bulletin |
15, 43 |
2024 |
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Mantu Kumar Sah, Soumya Mukherjee, Satyam Ravi and Satrajit Adhikari |
Construction of first-principles-based adiabatic and diabatic Hamiltonians for the TiO68− unit of the BaTiO3 crystal: photoemission spectra and ferroelectricity |
Physical Chemistry Chemical Physics |
27, 15759 |
2025 |
SCI |
2.9 |
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Saikat Hazra, Subhali Basu, Soumya Mukherjee, Satyam Ravi, Subhankar Sardar and Satrajit Adhikari |
Construction of Beyond Born–Oppenheimer-Based Diabatic Surfaces of o-C6H4F2+ Radical Cation: Calculation of Photoelectron and Mass-Analyzed Threshold Ionization Spectra |
ChemPhysChem |
2025 |
SCI |
2.2 |
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Radheshyam Trivedi, Amit Dubey and Soumya Mukherjee |
Complex Beyond Born–Oppenheimer Theory: A New Perspective on the Jahn–Teller Distortion Phenomenon |
Journal of Chemical Theory and Computation |
21, 10166 |
2025 |
SCI |
5.5 |
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Priyanka Kumari, Rampal Pandey and Soumya Mukherjee |
Spin-Orbit Couplings vis-´a-vis Complex Beyond Born-Oppenheimer Theory for Non-Abelian Systems: F+H2 as a Test Case |
International Journal of Quantum Chemistry |
under review |
2025 |
SCI |
2.0 |
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Mansi Sunil Parab, Akash Deep Das, Amit Dubey and Soumya Mukherjee |
Trapping of Freon Gases on Silicon (100)-2 X 1 Surface: A Density Functional Theory Based Study |
ChemistrySelect |
under review |
2025 |
SCI |
2.0 |
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Kuldeep Nagar, Akash Deep Das, Amit Dubey and Soumya Mukherjee |
The Role of Solvent Polarity on the Synthesis of Ibuprofen Molecule: A Density Functional Approach |
International Journal of Chemical Kinetics |
under review |
2025 |
SCI |
1.6 |
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Title |
Year |
Agency |
Co-Investigator(if any) |
Published/Granted |
