Education and Work Experience
2018-current: Assistant Professor at the Centre for Computational and Data Sciences, Indian Institute of Technology Kharagpur.
2015-2018: Postdoctoral research at the Chemistry and Biochemistry Department, University of California San Diego.
Supervisor: Prof. Francesco Paesani
2014-2015: Postdoctoral research at the Department of Chemistry, École normale supérieure, Paris.
Supervisors: Prof. Daniel Borgis and Prof. Rodolphe Vuilleumier
2008-2013: Ph.D. in the Chemistry and Physics of Materials Unit at Jawaharlal Nehru Centre for Advanced Scientific Research in Bangalore.
Supervisor: S. Balasubramanian
2006-2008: M. Sc. in Physics at Department of Physics, University College Of Science, Osmania University.
Scientific Interests
Supramolecular polymers
Chemistry at the liquid and solid interfaces
Development of potential energy surfaces for molecules
Two-dimensional materials for energy storage
Technical Skills
Classical and ab initio molecular dynamics
Force field development
Many-body molecular dynamics (MB-MD)
Software development
Free energy techniques: umbrella sampling, thermodynamic integration, adaptive biasing force, and metadynamics
Density Functional Theory (DFT) — gas and condensed phase
Electronic structure calculations in the gas phase
Publications
For the complete list of publications, click here
Meetings and Conferences
Jul 2024: Workshop on advances in material characterization and data processing, Anurag University.
Mar 2024: A hands-on workshop on molecular structure prediction through global optimization and machine learning techniques, NIT Durgapur
Jul 2023: Workshop on advanced multiscale simulations of soft matter systems, IIT Gandhinagar
Jun 2021: Online workshop on simulation methods in scientific computing, IIT Kharagpur
Nov 2020: Hands-on training & practices in computational chemistry, Department of Chemistry, J. C. Bose University of Science & Technology, YMCA
Mar 2020: Applications of Computers in Chemistry, Department of Chemistry, IIT Kharagpur
Feb 2019: Theoretical Chemistry Symposium, BITS Pilani
Jan 2019: Workshop on crystal structure prediction: exploring the Mendeleev table as a palette to design new materials, International Centre for Theoretical Physics, Trieste, Italy
Aug 2017: GRC Chemistry and Physics of Liquids, New Hampshire, USA
July 2017: MICCoM Computational School, University of Chicago, USA
Nov 2016: Postdoctoral Research Symposium, UCSD, San Diego, USA
Sep 2016: 2nd Annual Postdoctoral Research Symposium at the Department of Chemistry and Biochemistry, UCSD, USA
Jun 2016: Path Integral Quantum Mechanics: Theory, Simulation and Application, EPFL, Switzerland
Aug 2015: Paris International School on Advanced Computational Materials Science, UPMC, Paris
Oct 2014: Oral presentation at University of Montpellier, Montpellier, France
Jun 2013: 3rd CP2K workshop, ETH Zurich, Switzerland
Apr 2013: One-day Discussion Meeting on Gas Storage, IISc, Bangalore
Sep 2012: Intel Cluster Software Tools, Workshop, JNCASR, Bangalore
May 2012: Essentials for Scientific Computing, Workshop, JNCASR, Bangalore
Jan 2012: Introduction to Gaussian: Theory and Practice, Workshop, CLRI, Chennai
Dec 2011: India-Korea Meeting Programme organized by IITM, Kovalam
Oct 2011: IBM-JNCASR Workshop on High Performance Computing, Bangalore
Jan 2011: JNCASR-UCL Workshop on Multiscale Modeling and Simulations of Materials, Bangalore
Dec 2010: Theoretical Chemistry Symposium, IIT Kanpur
Nov 2010: School on First Principles Simulations, JNCASR-SISSA-IBM, Bangalore
Sep 2010: High Performance Computing in Sciences and Engineering, IBM-JNCASR, Bangalore
Aug 2009: School on Understanding Molecular Simulation, JNCASR, Bangalore
May 2009: SERC School Workshop-cum-Symposium, IISC, Bangalore
Jan 2009: Discussion Meeting on Theoretical Chemistry, IISC-JNCASR, Bangalore
Dec 2008: Molecules and Materials New directions, IISc, Bangalore
TEACHING
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