Sameer Saurav, PhD

My research centres on molecular dynamics and enhanced sampling — using simulation to understand chemical and biological processes at the molecular scale. I also write about science for general readers, in English and in Hindi.

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Sameer Saurav

About

I am an Assistant Professor in the Department of Chemistry at ANS College, Nabinagar, and a computational chemist who holds a Ph.D. from IIT Kanpur and a BS-MS in Chemical Sciences from IISER Kolkata.

Alongside research and teaching, I write about chemistry for general readers in English and in Hindi, for publications including Research Matters.

Education

Ph.D., Computational Chemistry

Jan 2022 – May 2026

Dept. of Chemistry, IIT Kanpur · Advisor: Prof. Nisanth N. Nair

  • Thesis — Kinetics from Sliced Sampling Approaches

BS-MS, Chemical Sciences

Aug 2009 – May 2014

IISER Kolkata · Advisor: Prof. Ashwani K. Tiwari

  • MS Dissertation — Energetics of Methane Dissociation on Platinum and Nickel Nanoclusters

Research

Doctoral Researcher

Jan 2022 – May 2026

IIT Kanpur · Advisor: Prof. Nisanth N. Nair

  • Proposed a protocol for computing rate constants of barrier-crossing events from Temperature Accelerated Sliced Sampling (TASS) simulations.
  • Studied hysteresis effects in Temperature Accelerated Sliced Sampling (TASS).
  • Investigated the binding of doxorubicin with β-cyclodextrin in water.
  • Proposed a mechanism for the CO₂ activation reaction over a silver–zeolite catalyst.

Master's Thesis Researcher

Aug 2013 – May 2014

IISER Kolkata · Advisor: Prof. Ashwani K. Tiwari

  • Studied the energetics of methane dissociation on platinum and nickel nanoclusters.

Visiting Research Intern

May – Jul 2013

University of Hyderabad · Advisor: Prof. Susanta Mahapatra

  • Studied the interaction of nitric oxide with the Gold(111) surface.

Publications & Talks

Kinetics of Barrier Crossing Events from Temperature Accelerated Sliced Sampling Simulations

S. Saurav, D. Das, R. Javed, N. N. Nair

Phys. Chem. Chem. Phys. · 2026

Recent Advancement on the Organocatalyzed Asymmetric Conjugate Addition using Maleimide as a Potential Substrate

B. Jana, M. Mondal, S. Halder, A. Mahata, S. Saurav, S. Paladhi

Asian J. Org. Chem. · 2023

Behavior of Water Dimer under the Influence of External Electric Fields

A. Mondal, H. Seenivasan, S. Saurav, A. K. Tiwari

Indian J. Chem. A · 2013
Presentations
  • Invited Talk, NGS-2026 — Magadh University, Bodh GayaOct 2026
  • ACS Fall Meeting — Washington, DC, USAAug 2025
  • Research Scholars Day — IIT KMay 2025
  • HPC Symposium — IIT KApr 2025
  • Recent Advances in Modeling Rare Events — KhajurahoMar 2025
  • Physical Chemistry Symposium 2024 — IIT BombayOct 2024
  • JNCASR–CECAM Conference MD@60 — JNCASR BengaluruFeb 2024
  • Structure & Dynamics of Chemical and Biomolecular Systems — IIT KOct 2023

Science Writing

I write about chemistry for general readers, in English and in Hindi.

India Is Pulling Arsenic Out Of Its Groundwater. Nobody Is Saying Where It Goes

Arsenic filters do not destroy arsenic. They concentrate it into a sludge that Indian law treats as hazardous waste, and what becomes of that sludge in Bihar does not appear anywhere in the public record.

Research Matters · Sep 2026 · हिंदी में

All writing →

Teaching

Assistant Professor

Nov 2017 – Present

Dept. of Chemistry, ANS College Nabinagar, Bihar (on study leave Mar 2022 – Feb 2026 to pursue the Ph.D. at IIT Kanpur)

Teaching Assistant — CHM321: Physical Chemistry I

Jul – Nov 2023

IIT Kanpur

Industrial Experience

Scientific Officer C

Aug 2015 – Nov 2017

Tarapur Atomic Power Station 3&4, Tarapur

Trainee Scientific Officer

Aug 2014 – Jul 2015

BARC Training School, IGCAR, Kalpakkam

Technical Skills

ProgrammingPython, Fortran, Bash, MATLAB, Mathematica
MD / SamplingPLUMED, GROMACS, OpenMM, Amber
Electronic StructureGaussian
Machine LearningPyTorch
VisualizationVMD, GaussView, Matplotlib, Gnuplot
HPCLinux clusters, job schedulers