Sunil Kumar

Computational chemist with hands-on density functional theory (DFT) experience on transition metal, organometallic, and coordination complexes, covering spin-state energetics, broken-symmetry exchange coupling, and multireference (CASSCF/NEVPT2) electronic structure.

Builds

Python and Bash workflows that set up, submit (SLURM), and parse ORCA, Gaussian, and PySCF calculations at scale. M.Sc. in Chemistry from IIT Madras with research in molecular magnetism, followed by graduate research at Loyola University Chicago on quantum-mechanics-based force field development for metal ions. Eleven publications (nine peer-reviewed, two preprints; 30+ citations).

Strong record of designing expert-level computational chemistry problems and communicating technical results to collaborators and students.

Graduate Researcher, Force Field Development - Advisor: Prof. Pengfei Li - Department of Chemistry, Loyola University Chicago - Chicago, IL, USA

(2025-08 - 2026-08)

• Developed the 12-6-4-3B model, which adds nonadditive three-body interactions to metal ion simulations (first author, ChemRxiv 2026).
• Developed 12-6-4 nonbonded models for cation-pi interactions between metal ions and aromatic residues, fitted to symmetry-adapted perturbation theory (SAPT) and energy decomposition analysis (EDA) reference energies.
• Parameterized nonbonded interaction models for Cu(I), Zn(II), and other biologically relevant metal ions in metalloprotein active sites against DFT and BS-DFT energy scans.
• Wrote Python and Bash scripts to automate QM scan generation, HPC job submission (SLURM), output parsing, and parameter fitting across large sets of structures.
• Ran large-scale molecular dynamics simulations (AMBER) to validate force field accuracy against experimental structural and thermodynamic data for metalloprotein systems.

M.Sc. Researcher, Molecular Magnetism - Advisor: Prof. Kartik Chandra Mondal - Department of Chemistry, IIT Madras - Chennai, India

(2021-05)

• Performed DFT and broken-symmetry DFT (BS-DFT) calculations on polynuclear transition metal and organometallic complexes to extract exchange coupling constants (J) and analyze spin frustration in triangular geometries.
• Computed magnetic anisotropy parameters (D, E tensors, g-tensors) for Co(II), Dy(III), and V(IV) single-molecule magnets with CASSCF/NEVPT2 multireference methods (ORCA).
• Modeled Zeeman level anti-crossing and slow magnetic relaxation pathways in linear trinuclear Co(II)3 complexes using ab initio ligand field theory.
• Connected computed electronic structure to experimental single-crystal and powder XRD, SQUID/VSM magnetometry, AC susceptibility, and hysteresis data.
• Contributed computational work to nine peer-reviewed publications in Inorganic Chemistry (ACS), Crystal Growth & Design, Chemical Communications, Dalton Transactions, European Journal of Inorganic Chemistry, and Journal of Energy Storage.

Research Intern, Computational Chemistry - Advisor: Dr. Dakshinamurthy Sivakumar - BioCogniz - Remote

(2024-09 - 2025-02)

• Performed DFT calculations to generate molecular property datasets for drug discovery applications.

Course Instructor, CHEM 195: Foundational Topics in Chemistry - Loyola University Chicago - Chicago, IL, USA

(2025 - 2026)

Chemistry Lecturer - Narayana Institute - Chennai, India

(2024-03 - 2024-08)

• Developed and delivered Physical, Organic, and Inorganic Chemistry content for NEET/JEE aspirants; created study materials and assessments.

Chemistry Lecturer - FIITJEE Ltd. - Chennai, India

(2022-07 - 2024-03)

• Mentored IIT JAM aspirants in advanced Physical, Organic, and Inorganic Chemistry; ran regular assessments and tailored instruction, contributing to admissions at top institutions.

M.Sc. - Chemistry - Indian Institute of Technology Madras (IIT Madras) (2020 - 2022)

B.Sc. - Chemistry, Mathematics, Physics - Government National College Sirsa (2017 - 2020)