Jitendra Singh¶
Project Associate-I
Computational Theoretical Chemistry
Current Research Electronic structure and Quantum Nuclear Dynamics of molecules
Professional Summary¶
I am Project Associate-I in Computational Theoretical Chemistry, currently investigating quantum nuclear dynamics in photochromic molecules. My work combines electronic structure theory, potential energy surface characterization, and quantum dynamical simulation to understand the structural and photochemical behavior of complex molecular systems. I hold an Integrated M.Sc. in Chemistry from the Central University of Rajasthan, where my dissertation examined the excited-state dynamics of a salicylideneaniline derivative using MP2, MCSCF, and MCQDPT methods within the GAMESS and MCTDH packages. Proficient across major quantum chemistry software and scientific computing tools, I am committed to advancing the theoretical understanding of light-driven molecular processes.
Research Interests¶
Quantum Nuclear Dynamics Electronic Structure Theory Photochemistry Excited State Dynamics Potential Energy Surfaces Quantum Chemistry
Technical Expertise¶
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Computational Chemistry Software
GAMESS (US), Firefly, Gaussian, ORCA, MCTDH, ELVibRot
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Programming
Python, Gfortran, MySQL
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Languages
Hindi, English, German (A1), Mandarin (HSK1)
Education¶
Integrated M.Sc. Chemistry¶
Research Projects¶
Theoretical Study of Quantum Nuclear Dynamics of Photochromic Molecules · M.Sc. Final Semester Research Project
A derivative of N-salicylideneaniline (PYV3) was investigated using advanced electronic structure methods to understand its structural and dynamical properties. The ground-state geometry was optimized using second-order Møller–Plesset perturbation theory (MP2), and stationary points — including minima and transition states — were characterized through electronic structure calculations and electron density analysis. Relaxed and rigid potential energy surface scans were conducted to investigate the relevant reaction coordinates and photochemical processes.
Methods
- MP2 ground-state geometry optimization
- Vibrational frequency and excited-state energy calculations across PYV3 conformations
- Multiconfigurational treatment via MCSCF and MCQDPT for accurate electronic structure description
- Relaxed and rigid potential energy surface (PES) scans
- Quantum dynamical simulations of nuclear dynamics
Software
- GAMESS
- MCTDH
Results
- Characterized minimum and transition-state stationary points along the relevant PES
- Modeled the nuclear dynamics associated with the photochemical processes of PYV3
Publications¶
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Metal-Directed Stereochemical Switching in Carboxylic Acid Addition to gem-Difluoroallenes
ACS Catalysis · 2025
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Stereoselective Fluoro-Deuteration/Chalcogenation/Halogenation of gem-Difluoroallenes (DFAs)
Organic Letters · 2025
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Pd-Catalyzed Enantioselective Reductive Heck Reaction of Mono-Fluoro, gem-Difluoro, and Trifluoromethyl Tethered-Alkenes
Chemical Communications · 2025
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Pd-Catalyzed Cascade Heck/C(sp3)–H Activation for Spirocyclopropyl Oxindoles
Organic Letters · 2024