Soumik Das

About Me

I'm a 4th year Ph.D. candidate in Zimmerman Group at Department of Chemistry, University of Michigan. My research interests primarily lie in development of quantum chemical methodologies and applying them in various areas of chemistry including small-molecule catalysis, kinetic modelling and reaction discovery. Prior to this, I obtained my B.S. degree from Indian Institute of Science (IISc), Bangalore, India.

Work Experience

Material Science (M.S.) Software Intern May 2025 - Aug 2025
Jaguar Team
Schrödinger, Inc., New York, NY

• Generated high-quality dataset including variety of organic reactions with their corresponding energetics using DFT-level computations via Jaguar (Schrödinger’s quantum chemistry software) and AutoTS (Schrödinger’s automated reaction path finding method)
• Curated the dataset to serve as a validation benchmark for testing and improving Schrödinger’s machine-learned force fields (MLFFs).
• Collaborated with cross-functional teams to ensure computational accuracy and relevance for ML model development.

Research Experience

Graduate Student Research Assistant May 2022 - Present
Department of Chemistry, University of Michigan, Ann Arbor, MI
Research Supervisor: Paul M. Zimmerman

My doctoral research lies at the interface of chemistry and scientific computing, which involves developing automated and predictive tools using quantum chemistry and machine learning, and utilizing them for mechanistic elucidation, reaction modelling and discovery.

Undergraduate Researcher Aug 2020 - Jul 2021
Department of Organic Chemistry, IISc Bangalore, India
Research Supervisor: Dr. Garima Jindal

Performed research work primarily focused on mechanistic investigation of biochemical reaction pathways occurring inside enzymatic active sites through DFT calculations, QM/MM modelling and molecular dynamics simulations.

Summer Research Fellow May 2018 - Mar 2020
Department of Inorganic and Physical Chemistry, IISc Bangalore, India
Research Supervisor: Prof. Partha Sarathi Mukherjee

Studied photochromism and aggregation-induced emission (AIE) of molecules inside confined nanospaces using typical host-guest encapsulation studies along with various spectroscopic characterization techniques.

Publications

1. Wang, Y.; Das, S.; Aboulhosn, K.; Champagne, S. E.; Gemmel, P. M.; Skinner, K. C.; Ragsdale, S. W.; Zimmerman, P. M.; Narayan, A. R. H., “Nature-Inspired Radical Pyridoxal-Mediated C-C Bond Formation”, J. Am. Chem. Soc. 2024, 146, 23321-23329.
2. Kammeraad, J.;^† Das, S.;^† Argüelles, A. J.; Sayyed, F. B.; Zimmerman, P. M., “Conformational Sampling over Transition-Metal-Catalyzed Reaction Pathways: Toward Revealing Atroposelectivity”, Org. Lett. 2024, 26, 2867-2871.
3. Chen, M.;^† Ventura, A. M.;^† Das, S.; Ibrahim, A., F.; Zimmerman, P. M.; Montgomery, J., “Oxidative Cross Dehydrogenative Coupling of N-Heterocycles with Aldehydes through C(sp³)-H Functionalization”, J. Am. Chem. Soc. 2023, 145, 20176-20181.
4. Bellur, A.;^† Das, S.;^† Jayaraman, V.; Behera, S.; Suryavanshi, A.; Balasubramanian, S.; Balaram, P.; Jindal, G.; Balaram, H., “Revisiting the Burden Borne by Fumarase: Enzymatic Hydration of an Olefin”, Biochemistry 2023, 62, 476-493.
5. Barik, S.; Shee, S.; Das, S.; Gonnade, R.G.; Jindal, G.; Mukherjee, S.; Biju, A. T., “NHC-Catalyzed Desymmetrization of N-Aryl Maleimides Leading to the Atroposelective Synthesis of N-Aryl Succinimides”, Angew. Chem. Int. Ed. 2021, 60, 12264-12268.
6. Saha, R.; Devaraj, A.; Bhattacharyya, S.; Das, S.; Zangrando, E.; Mukherjee, P. S., “Unusual Behavior of Donor-Acceptor Stenhouse Adducts in Confined Space of a Water-Soluble PdII8 Molecular Vessel”, J. Am. Chem. Soc. 2019, 141, 8638-8645.

Presentations

• Py-Conformational-Sampling: Towards Predicting Stereoselectivity Jul 2024
Oral and Poster Presentation at the Gordon Research Seminar/Conference (Computational Chemistry), Portland, ME.


• Mechanistic Investigation of Nickel-catalyzed N-Heterocyclic C(sp³)-H Functionalization with Aldehydes Aug 2023
Oral Presentation at the American Chemical Society (ACS) Fall Conference, San Francisco, CA.


• Elucidating the Mechanism of Kumada Cross-Coupling Involving a Binuclear Pd^I Catalyst Oct 2022
Poster Presentation at the 43^rd Annual Symposium of the Michigan Catalysis Society, Midland, MI.


• A Computational Investigation on the Origin of Stereoselectivity in Photochemical Reactions Jun 2022
Poster Presentation at the 52^nd Midwest Theoretical Chemistry Conference, The Ohio State University, Columbus, OH.

Education

Doctor of Philosophy (Ph.D.) 2021 - Present
Areas of concentration: Physical Chemistry and Scientific Computing GPA: 4.0 / 4.0
University of Michigan, Ann Arbor, MI, USA

Master of Science (M.S.) 2021 - 2023
Chemistry GPA: 4.0 / 4.0
University of Michigan, Ann Arbor, MI, USA

Bachelor of Science (B.S.) (Research) 2017 - 2021
Chemistry GPA: 9.8 / 10.0
Indian Institute of Science (IISc), Bangalore, India

Awards & Fellowships

• Rackham International Student Fellowship (2023-2024) awarded by the Horace H. Rackham School of Graduate Studies, University of Michigan.
• Michigan Institute for Computational Discovery and Engineering (MICDE) 2023-2024 Fellowship.
• Best Poster Award (Physical Chemistry) in Karle Symposium 2022 hosted by the Department of Chemistry, University of Michigan.
• DAAD-WISE 2020 Fellowship for Summer Internship at Prof. Dr. Benjamin List's Homogeneous Catalysis group, Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, North Rhine-Westphelia, Germany.
• KVPY Fellowship (2016-17), awarded by Department of Science and Technology (DST), Government of India, for continuing education during four years of undergraduate studies.

Teaching Experience

Graduate Student Instructor
Department of Chemistry, University of Michigan, Ann Arbor, MI, USA

CHEM 260/261 (Chemical Principles / Introduction to Quantum Chemistry) Jan 2022 - Apr 2022
CHEM 125/126 (General Chemistry Laboratory I/II) Aug 2021 - Dec 2021

Academic Achievements

1. Rajarshi Bhattacharya Memorial Medal (2020-21) by the Council of Indian Institute of Science (IISc) for best performance in Four-Year Bachelor of Science (Research) in Chemistry.
2. All India Rank (AIR) 3 in CSIR-UGC NET Chemical Sciences (JRF) June 2020 (Score: 155/200).
3. All India Rank (AIR) 1076 in Joint Entrance Examination (JEE), Advanced 2017 (among ~150,000 candidates).
4. All India Rank (AIR) 143 in Joint Entrance Examination (JEE), Mains 2017 (among ~ 1 million candidates).
5. Ranked 4^th in West Bengal Joint Entrance Examination (WBJEE) 2017 (among ~ 65,000 candidates).
6. Ranked 10^th in Higher Secondary Examination 2017, West Bengal Council of Higher Secondary Education (WBCHSE) (among ~ 0.7 million candidates)
7. All India Rank (AIR) 92 in KVPY-SX 2016 (among ~ 50,000 candidates).