School of Basic Sciences

Department of Computational Sciences

The Department of Computational Sciences (DCS) aims to provide an excellent opportunity for the students to experience the interdisciplinary field of science as well as to cater the students for achieving successful research career in this new spectrum of multidisciplinary area of science. The main objective of the DCS is to provide strong foundations to the students through basic as well as applied courses. The department ensures every student to provide an environment, which would dig up the scientific excellence lying dormant in them. Teaching and research are complementary to each other in creating healthy, vibrant and productive academic environment. Along with their teaching, the faculty members of DCS are engaged in high quality theoretical/computational research in the frontier areas of computational science. The department is also engaged in several national and international collaborations with different academic and research institutions. This will motivate the students who plan to make career in computational sciences.

The DCS consistently making efforts towards excelling and enlightening the life of the students through quality teaching, research and designing of effective course structure. The ultimate aim of DCS is to be recognized as a Centre of Excellence in education and research on national as well as international level.


  1. Dr. Kousik Giri, Assistant Professor
    Profile     Publications
  2. Dr Sudip Chakraborty, Assistant Professor & HOD(O)
    Profile     Publications
  3. Dr. Dharmendra Singh, Assistant Professor
    Profile     Publications
  4. Dr. Arti Sharma, Assistant Professor
    Profile     Publications
  5. Dr. Devinder Kaur, Assistant Professor
    Profile     Publications
  6. Dr. Mahesh Kulharia, Assistant Professor, (On-Lien)
    Profile     Publications

Academic Programmes Offered

  • 2020-22
    • M.Sc Theoretical & Computational Chemistry
    • M.Sc Computational Physics
    • M.Sc Bioinformatics
    • Ph.D Computational Physics
    • Ph.D. in Theoretical and Computational Chemistry
    • Ph.D. in Bioinformatics
  • 2019-21
    • M.Sc. Life Sciences (Bioinformatics)
    • M.Sc Chemistry (Computational Chemistry)
    • M.Sc Physics (Computational Physics)
    • Ph.D Computational Physics


Research Highlights

The faculty members associated with the department are involved in high quality computational research in the following fields as under:

  • Full-dimensional quantum dynamics of small systems (using QUANTICS)
  • Generating potential energy surface and fitting
  • Surface-molecule scattering
  • Reduced dimensional molecular dynamics of large systems, inorganic and organic reactions
  • Ground and excited state electronic structure studies of organic and inorganic molecules
  • Polarizable and Fixed Charge Force Field Development
  • Capacitive Energy Storage by Ionic Liquids in Nanoporous Electrodes
  • Graphene Based Membranes for Molecular Separation
  • Protein (G Protein-Coupled Receptor) and Drug Modeling
  • Membrane Biophysics
  • CPU - GPU Hybrid Computing
  • Metallic Glasses, Phase Separation in Metallic Glasses
  • Structural and Microstructural Properties (XRD, TEM, DSC, etc.)
  • Low Temperature Transport Properties
  • Electronic Properties (XAS, XANES) and Phase Field Modelling
  • NGS, Genomics and Transcriptomics
  • RNASeq analysis, Differential expression studies
  • small RNA prediction and RNA level recombination studies
  • Genomics towards biosynthetic pathway discovery in medicinal plants
  • Genome mining for novel genes
  • Comparative genomics analysis
  • Phylogenetic and evolutionary study

Laboratory Facilities

Recently, the department has established High Performance Computing (HPC) laboratory and the Graphics Computing facility to facilitate the execution of the computer-intensive research projects and teaching activities. The HPC laboratory is equipped with desktop computers and CPU and GPU based high-end computing platform to meet the computational demands of the M.Sc. and Ph.D. students.

List of the Research Projects

  1. Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxide using Quantum Chemical Calculations, UGC-New Delhi, PI: Dr. Kousik Giri
  2. Theoretical Study of the Molecular Mechanism(s) of Arsenic Toxicity, DST SERB, New Delhi, PI: Dr. Kousik Giri
  3. Swelling and Dissolution of Lignocellulosic Biomass in Ionic Liquids: Computer Simulation Studies, SERB (DST-India), PI: Dr. Sudip Chakraborty
  4. Dissolution of Cellulose In Ionic Liquid / Water Mixed Solvent Systems: Computer Simulation Studies, UGC-FRPS, PI: Dr. Sudip Chakraborty
  5. Structure and Dynamics of Water and Ionic Liquids Near Model Sugars, CUPB – RSM, PI: Dr. Sudip Chakraborty
  6. Computational effort to understand the Phase-Separation dynamics of Metallic Glasses with the help of MATLAB and GAUSSIAN software packages, CUPB-RSM, PI: Dr. Dharmendra Singh
  7. To develop a support vector machine tool for identification of unique protein-protein interaction sites with lowest cross reactivity potential, UGC-New Delhi, PI: Dr. Mahesh Kulharia
  8. Targeting Mycobacterium marinum mel2 locus With drug like compounds: its implications for in vitro host cell interaction, DBT-India, PI: Dr. Mahesh Kulharia

Events and Activities

  • Event report of Two Days Technical and Hands-on Workshop on Molecular Modeling and Design, Bioinformatics.

Alumni Spotlights

Sr. No. Student Name Session Present Designation Workplace/Institution


1 Dr. Vicky Kumar 2015-20 Scientific Assistant India Meteorological Dept., Govt. of India


2 Amit Singh 2015-17 PhD Student University of Graz, Austria
3 Swati Saha 2016-18 PhD Student University of Louisville, USA
4 Rupinder Kaur 2015-17 PhD Student University of Copenhagen, Denmark
5 Akhil Shajan 2018-20 PhD Student Michigan State University, USA
6 Karamveer 2015-17 Research Scholar (DBT BINC-JRF) Pondicherry University
7 Lukkani Laxman Kumar 2015-17 Research Scholar Pondicherry University
8 Madhumita 2015-17 Research Scholar (SRF) IIT Jodhpur
9 Komal Yadav 2015-17 Research Scholar (SRF) NISER, Bhubaneswar
10 Vikas Yadav   2016-18 Research Scholar (JRF) Jawaharlal Nehru University, New Delhi
11 Preety Kumari 2016-18 Research Scholar (JRF) Pondicherry University
12 Uddalok Jana 2017-19 Research Scholar (JRF) National Institute of Immunology
13 Ajeet Kumar Singh 2017-19 Project Assistant Institute of Chemical Technology Mumbai, IOC Odisha Campus Bhubaneswar
14 Nikita 2017-19 Research Scholar (JRF) University of Delhi-South Campus
15 Drishtee Barua 2017-19 Project Assistant Tezpur University, Assam
16 Mywish Anand 2016-18 Project Scientific Officer Institute for Plasma Research, Gandhinagar
17 Boota singh   2015-17 PGT chemistry Shivalik Public School, Jaito
18 Manish kumar 2017-19 Lecturer DEV College, Alwar
19 Cijin J George 2017-2019 Teacher Carmel CMI Public School, Puliyanmala
20 Pallabi Das 2017-19 Project Intern AIMIT, Mangalore
21 Darshana 2017-19 Project Intern ICAR- National Research Center on Pig , Guwahati