Susanta Das, PhD

Susanta Das, PhD

Research Associate at Cleveland Clinic, United States

★ In the News · July 2026

First-Ever Quantum-Computer Calculations of Fusion Reactor Materials

Our team at Cleveland Clinic, Oak Ridge National Laboratory, and IBM reported the first known quantum-computer calculations of fusion blanket molten salts (FLiBe), a key step toward tritium extraction for fusion energy. I am first author on the study.

IBM Newsroom → Oak Ridge National Lab → Read the Preprint →
Exploring the Frontiers of Computational NMR Chemical Reviews Exploring the Frontiers of Computational NMR Rapid Convergence of Energy Profiles with QM Size in QM/MM Proton Transfer in DNA J. Chem. Theory Comput. Rapid Convergence of Energy Profiles with QM Size in QM/MM Proton Transfer in DNA Quantum Chemistry Calculations for Metabolomics Chemical Reviews Quantum Chemistry Calculations for Metabolomics

Career

  1. Oct 2023 — Present Research Associate Cleveland Clinic Cleveland, Ohio, USA
  2. Apr 2019 — Oct 2023 Postdoctoral Research Fellow Michigan State University East Lansing, Michigan, USA
  3. Aug 2015 — Apr 2019 Postdoctoral Research Fellow Bar-Ilan University Ramat-Gan, Israel
  4. Jan 2010 — Aug 2015 Doctoral Researcher CSIR-National Chemical Laboratory / AcSIR Pune, India

Research Overview

Quantum Computing for Chemistry

  • Implement the Embedded Wavefunction-Sample-based Quantum Diagonalization (EWF-SQD) pipeline on IBM quantum processors, in active collaboration with IBM Research and the Merz group.
  • Benchmark target: FLiBe (LiF-BeF2) molten salt clusters relevant to advanced nuclear reactors.
  • Extend quantum-centric methods with the Merz group to protein-ligand free energy perturbation and intermolecular interactions.

QM/MM and Enzyme Catalysis

  • Developed EnzyDock at Bar-Ilan University (with Prof. Dan T. Major), a CHARMM-based QM/MM docking code for multiple reactive states along enzymatic reaction coordinates.
  • Applied to terpene synthases, Diels-Alder reactions, and racemases.
  • Established QM region size convergence guidelines for DNA proton transfer (J. Chem. Theory Comput. 2018, 2019).

Computational NMR and Metabolomics

  • Built QM/ML pipelines for NMR chemical shift and collisional cross section (CCS) prediction at Michigan State University (with Prof. Kenneth M. Merz Jr.) to support metabolite structure elucidation.
  • Developed the AutoGraph conformational clustering algorithm.
  • Reviewed in Chemical Reviews (2025); select papers Anal. Chem. 2020, J. Am. Soc. Mass Spectrom. 2022, J. Chem. Inf. Model. 2023, 2024.

Nanocluster Catalysis

  • Applied DFT, ab initio MD, and Coupled-Cluster methods to aluminum nanocluster reactivity during doctoral research at CSIR-National Chemical Laboratory.
  • Dinitrogen activation by Si/P-doped clusters and oxidative addition of C-I bonds.
  • Site selectivity via conceptual DFT reactivity descriptors.