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Faculty oF EnginEEring & tEchnology

Prof. Archana Gupta

Interest Area and Specialization:

h Vibrational Spectroscopy / Condensed Matter Physics
h Vibrational Spectroscopy Research Group at Applied Physics Department, M.J.P. Rohilkhand
University, Bareilly is led by Prof. Archana Gupta. We have a variety of research interests
with a focus on vibrational spectroscopy techniques, Raman and infrared. Vibrational spectroscopy is used
to study a very wide range of sample types and can be carried out from a simple identification test to an
in-depth, full spectrum, qualitative and quantitative analysis. Samples may be examined either in bulk or in
microscopic amounts over a wide range of temperatures and physical states (e.g., gases, liquids, latexes,
powders, films, fibres, or as a surface or embedded layer). Vibrational spectroscopy has a very broad range
of applications and provides solutions to a host of important and challenging analytical problems. The
laboratory supports analysis of vibrational spectral fingerprints mainly from polymers, non-linear optical
(NLO) and pharmaceutical samples. The experimental spectroscopic data is analyzed theoretically by Density
Functional Theory (DFT) method.
h The development of NLO materials for device applications requires a multidisciplinary effort involving
both theoretical and experimental studies. Theoretical calculations offer a quick and inexpensive way of
predicting the NLO properties of the materials. Quantum chemical calculations have made an important
contribution to the understanding of the electronic polarization underlying the molecular NLO processes
and the establishment of structure-property relationship. NLO behavior is investigated by the determination
of the electric dipole moment, mean polarizability, anisotropy of polarizability, first and second order
hyperpolarizabilities. These are important parameters to check the real time application of NLO compound
and can be practically realized in experiments.
h During the pre-formulation stage of drug development, a great number of characterization methodologies
can be employed and each has its associated utility and function for the physical characterization of drug
substance. Structure and spectroscopic features of pharmaceuticals are studied along with reactivity
parameters using experimental techniques and tools derived from quantum chemical calculations. The
global reactivity indices such as electron affinity, ionization energy, chemical potential, electro negativity,
hardness and softness are calculated for interpreting and predicting diverse aspects of chemical bonding
and reaction mechanism whereas Fukui functions, local softness and local philicity indices are employed to
probe site selectivity of molecules. Estimation of biological effects, toxic/side effects are made on the basis
of prediction of activity spectra for substances (PASS) prediction results and their analysis by Pharma Expert
RESEARCH COMPENDIUM (2015-21)
software. Docking simulations are done in order to get an insight into ligand–receptor interactions and to find
the best orientation of the ligand which would form a complex with overall minimum energy.

Profile:
h Link: https://www.mjpru.ac.in/pdf/faculty/Prof.ArchanaGupta10072021.pdf

Cumulative Impact Factor(SCI):- 56.931

Research/Expert ID:-
h Google Scholar: https://scholar.google.com/citations?user=Of14wyAAAAAJ&hl=en&oi=sra

Faculty/Expert Index:-

H-Index 5 I-Index 4 RG Score
11 12 24.29

18 Mahatma Jyotiba Phule Rohilkhand University, Bareilly, Uttar Pradesh