Molecular & Laser Spectroscopy
Electronic and vibrational spectroscopy, molecular structure, weakly bound complexes, radicals and ions.
Physicist · Spectroscopist · Educator
HELLO
An Academic Journey
Dr. Vipin Bahadur Singh
Academic profile
About
Dr. Vipin Bahadur Singh is a physicist and spectroscopist whose academic career has centred on molecular and laser spectroscopy, computational spectroscopy, quantum-chemical calculations, and the study of biologically and atmospherically important molecules.
He received his M.Sc. in Physics from Banaras Hindu University in 1982 and his Ph.D. in Physics (Spectroscopy) from BHU in 1987. He later served for nearly four decades in undergraduate and postgraduate teaching and research at Udai Pratap College, Varanasi, and served as Former Head, PG Department of Physics.
His international research experience includes a Visiting Fellowship at Emory University, Atlanta, USA (2007–08), where he carried out advanced computational spectroscopy using high-performance computing facilities.
EducationM.Sc. Physics — BHU, 1982Ph.D. Physics (Spectroscopy) — BHU, 1987
Academic serviceNearly 40 years of UG/PG teaching and researchFormer Head, PG Department of Physics
International experienceVisiting Fellow, Emory University, Atlanta (2007–08)
Research & scientific work
Research
Computational Spectroscopy
Quantum-chemical calculations, potential-energy surfaces, conformational landscapes and spectral interpretation using advanced computing.
Biomolecular Spectroscopy
Structural and spectroscopic studies of dopamine, serotonin, caffeine, theophylline, melatonin and related biologically important molecules.
Atmosphere & Climate
Spectroscopic signatures of atmospheric molecules, complexes, ions and radicals relevant to atmospheric chemistry, pollution, climate and astrochemistry.
Principal InvestigatorDST & UGC Major Research Projects
1989–1992 · 2009–2012 · 2012–2015
Doctoral Research Supervision11 PhD scholars
Successfully guided to the award of the PhD degree
Academic & Scientific Leadership
Selected National-Level Shortlisting
Professor
Shortlisted for direct recruitment to Professor, Department of Physics and Astrophysics, University of Delhi.
Director, Academic Staff College
Shortlisted for direct recruitment to Director, Academic Staff College, Banaras Hindu University.
Director, NISTADS
Shortlisted for direct recruitment to Director, CSIR–National Institute of Science, Technology and Development Studies (NISTADS), New Delhi.
Selected milestones
Academic Journey
1987Ph.D. in Physics (Spectroscopy), Banaras Hindu University.
1988 onwardLong-term undergraduate and postgraduate teaching and research at Udai Pratap College, Varanasi.
October 1988First international research presentation at the International Laser Science Conference (ILS-IV), Atlanta, USA.
2004, 2006, 2009Research presentations at the International Symposium on Molecular Spectroscopy, Columbus, USA.
2005Shortlisted for direct recruitment to Professor, Department of Physics, Banaras Hindu University.
2007–08Visiting Fellow, Emory University, Atlanta, USA; advanced computational spectroscopy and high-performance computing.
2012–14General Secretary, Laser & Spectroscopy Society of India, BHU.
2016 & 2022Further participation in the International Symposium on Molecular Spectroscopy, Urbana, USA.
2020–24Recorder, Physical Sciences, Indian Science Congress.
International scientific exchange
International Workshops
Rajarshi Udai Pratap Singh Memorial International Workshop on “Spectroscopic Signatures of Molecular Complexes/Ions in Our Atmosphere and Beyond”
2010
2–4 February 2010
Convener: Dr. Vipin Bahadur Singh · Venue: K. N. Uduppa Auditorium, IMS, BHU, Varanasi.
Organised by Udai Pratap (Autonomous) College, Varanasi, in association with the Laser & Spectroscopy Society of India, BHU. The programme linked molecular spectroscopy with atmospheric and interstellar chemistry, hydrated complexes, aerosols, pollution, climate change and global warming.
Otto DopferJohn DykeClaude LeforestierHenry G. KjergaardPer JensenEvert LjungströmFukazu MatsushimaYuan-Pern LeeE. ArunanD. K. RaiS. N. Thakur
2012
7–10 February 2012
Convener: Dr. Vipin Bahadur Singh · Venue: K. N. Udupa Auditorium, IMS, BHU, Varanasi.
The second international workshop broadened the series through lectures and scientific exchange involving molecular spectroscopy, atmospheric chemistry, climate processes, molecular complexes and ions, astrochemistry, and modern computational/spectroscopic methods.
Purdue UniversityNASA Ames Research CenterUniversity of California San DiegoMax Planck InstituteUniversity of BaselUniversity of WuppertalUniversity of ToyamaBrussels
Selected scholarship
Selected Publications
Selected peer-reviewed research spanning molecular spectroscopy, computational chemistry, biomolecular structure and atmospheric science.
The human costs of COVID-19 policy failures in India
Nature Human Behaviour 5, 810–811.
Spectroscopic signatures and the cation–π interaction in conformational preferences of the neurotransmitter dopamine in aqueous solution
ACS Chemical Neuroscience 12, 613–625.
Spectroscopic signatures and structural motifs in isolated and hydrated serotonin: a computational study
S. K. Srivastav & Vipin Bahadur Singh, RSC Advances 5, 28141–28157.
Spectroscopic signatures and structural motifs in isolated and hydrated theophylline: a computational study
Vipin Bahadur Singh, RSC Advances 5, 11433–11444.
Spectroscopic signatures and structural motifs in isolated and hydrated caffeine: a computational study
Vipin Bahadur Singh, RSC Advances 4, 58116–58126.
Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine
S. K. Srivastava & V. B. Singh, Spectrochimica Acta A 115, 45–50.
Ab initio and DFT investigations for the isatin dimer
Vipin B. Singh, M. K. Singh & A. Gupta, Journal of Molecular Structure: THEOCHEM 909, 6–8.
A joint theoretical and experimental study of the vibrational spectra of naphthalene and its cation
Alka Srivastava & V. B. Singh, Indian Journal of Pure & Applied Physics 45, 714–720.
FTIR and Raman spectra and ab initio calculations of 2-mercaptobenzothiazole
A. K. Rai, R. Singh, K. N. Singh & V. B. Singh, Spectrochimica Acta A 63, 483–490.
Ab initio and DFT studies of the vibrational spectra of benzofuran and its derivatives
V. B. Singh, Spectrochimica Acta A 65(5), 1125–1130.
Vibrational spectrum of glycine molecule
Santosh Kumar, A. K. Rai, V. B. Singh & S. B. Rai, Spectrochimica Acta A 61, 2741.
Spectroscopic studies of diatomic gallium halides
V. B. Singh, Journal of Physical and Chemical Reference Data 34(2), 23–37.
Up-conversion in Ho3+-doped tellurite glass
A. K. Singh, S. B. Rai & V. B. Singh, Journal of Alloys and Compounds 403, 97.
Spectroscopic studies of diatomic indium halides
S. K. Mishra, Raj. K. S. Yadav, S. B. Rai & V. B. Singh, Journal of Physical and Chemical Reference Data 33(2), 453–470.
Vibrational structure in the A–X and B–X system of the InBr molecule
V. B. Singh, A. K. Rai, S. B. Rai & D. K. Rai, Physica 144C, 247.
Rotational structure in the A–X system of InBr
V. B. Singh, A. K. Rai, S. B. Rai & D. K. Rai, Journal of Physics B 20, L45.
BookPhysics of Oscillations and Waves (2018)
Conference proceedingsSelected papers from spectroscopy meetings, including ISMS and the 2010 Rajarshi Memorial International Workshop.
ORCID0000-0003-2171-3969
Research communicated in 2026
Current Research Directions
Recent manuscripts independently communicated to Nature Portfolio journals.
Structural mechanisms of serotonin receptor–ligand interactions in impulsivity and aggression
Coherent Spectrodynamics and Photophysics of Caffeine and Theophylline: Implications for Quantum Walks
Brain acidification and dopamine conformational dynamics in bipolar depression
Solvation Reshapes the Conformational Ensemble and Cation–π Signatures of Protonated Serotonin
The Hydroxyl Radical in Earth’s Atmosphere: From Molecular Interactions to Global Oxidative Capacity
Life Journey
Academic Path, Purpose & Passion
A visual chronology of academic growth, international scientific experience, research leadership, teaching and continuing engagement with science and society.
Rajarshi Udai Pratap Singh Memorial · 7–10 February 2012
2012 International Workshop
2nd International Workshop on “Spectroscopic Signatures of Molecular Complexes / Ions in Our Atmosphere and Beyond”, focused on climate change, at K. N. Udupa Auditorium, IMS-BHU, Varanasi.
Applied Spectroscopy: Biology and Medical Science · 19–20 February 2019
2019 National Symposium
Rajarshi Udai Pratap Singh Memorial National Symposium on Applied Spectroscopy: Biology and Medical Science, organised by Udai Pratap College, Varanasi, with Dr. Vipin Bahadur Singh as Convener.
Photographic archive
Gallery
The dynamic laptop sequence introduces twelve photographs from different stages of the academic journey. The final gallery can be organised into BHU, Emory University, International Workshops 2010 & 2012, lectures, international conferences and institutional events.
Personal record
Memoir
A separate memoir section will preserve the fuller narrative of education, teaching, scientific research, institutional service, international collaborations and personal experiences, while keeping the main academic website concise and professional.