Overview
Work History
Education
Skills
Scientific tools
Software
International conferences and networking
Publications
Timeline
Generic

Sambit Das

Research Associate
Stockholm

Overview

6
6
years of professional experience
4
4
Languages

Work History

Ph.D. Fellow

Stockholm University
04.2021 - Current
  • Developing protocols for dynamical simulations of transient X-ray spectra of photoinduced processes
  • Modeling solvent polarization effect on the excited state dynamics and the X-ray absorption signal following charge-transfer excitations
  • Implementation of surface-hopping molecular dynamics simulations to treat non-adiabatic electronic structure evolution in photo-induced processes
  • Quantum mechanical evaluation of molecular properties
  • Implementation of sophisticated protocols, including machine learning tools, to facilitate the assessment of inherent electronic and spectral features

Research Fellow

Tata Institute of Fundamental Research
09.2018 - 02.2021
  • High-throughput computation of molecular thermochemistry
  • Implementation of ab initio quantum chemistry composite methods to determine thermochemical properties
  • Adapting the additivity approach in the composite procedure, G4(MP2), and propose strategies for reducing computational cost without compromising accuracy
  • Development of a G4(MP2) variant that is applicable for high-throughput computation of thermochemical properties across molecule chemical space

M.Sc. Researcher

Indian Institute of Technology Bhubaneswar
09.2016 - 05.2018
  • Conducting quantum chemical modeling to study and analyze chemical reactions
  • Simulation of the Diels-Alder addition reaction and characterization of the reagents

Education

Ph.D. - Theoretical Chemistry

Stockholm University
Stockholm, Sweden
05.2021 - Current

Master of Science - Chemistry

Indian Institute of Technology (IIT) Bhubaneswar
Bhubaneswar, Odisha
04.2001 - 05.2018

Skills

Project management

Scientific tools

Gaussian, ORCA, OpenMolcas, SHARC, Turbomole, CP2K, Avogadro, Molden

Software

Python

Bash

Fortran

C

Machine learning

International conferences and networking

  • CECAM workshop (Beyond ground state simulations: Navigating challenges in excited states of extended molecules and materials), CECAM-HQ-EPFL, Lausanne, Switzerland (Nov. 2024)
  • Molecular Electronic Structure (MES) 2024, Pescara, Italy (Sept. 2024)
  • Ultrafast Phenomena, Barcelona, Spain (July 2024)
  • The 15th Femtochemistry Conference (FEMTO 15), Berlin, Germany (Aug. 2023)

Publications

  • J. Phys. Chem. Lett. 2024, 15, 1264−1272
  • Chem. Eur. J. 2024, 30, e202302178
  • 10.26434/chemrxiv.14524890.v1
  • J. Chem. Phys., 154, 044113, 2021

Timeline

Ph.D. - Theoretical Chemistry

Stockholm University
05.2021 - Current

Ph.D. Fellow

Stockholm University
04.2021 - Current

Research Fellow

Tata Institute of Fundamental Research
09.2018 - 02.2021

M.Sc. Researcher

Indian Institute of Technology Bhubaneswar
09.2016 - 05.2018

Master of Science - Chemistry

Indian Institute of Technology (IIT) Bhubaneswar
04.2001 - 05.2018

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