Gurjot Singh

PhD, Computational Chemistry

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Education

PhD in Chemistry (magna cum laude)

Humboldt-Universität zu Berlin
Berlin, Germany
2020–26

M.Sc. in Chemistry

Indian Institute of Technology Bombay
Mumbai, India
2017–19

B.Sc. (Honours) in Chemistry

Hansraj College, University of Delhi
Delhi, India
2014–17

Research Experience

PhD Thesis

Ab Initio Insights into Molecular Magnetism: A Multireference Study of Transition Metal Complexes
Humboldt Universität zu Berlin, Berlin, Germany
Supervisor: Prof. Dr. Michael Roemelt | 2020–26

In this PhD thesis, the electronic structure and magnetic properties of several transition metal complexes were explored using multireference methods, over three sub-projects:

  • Studied magnetic exchange coupling of two copper dimers with methods such as CASSCF/DMRGSCF + NEVPT2, DDCI, and BS-LPNO-CCSD.1
  • Investigated the electronic structure of an ambiguous cobalt-oxo intermediate through a collaborative theoretical and experimental study.2
  • Developed a new methodology to calculate spin-orbit coupling and \(g\)-tensors by combining QD-NEVPT2 with selected CI references, and tested it on benchmark systems.

Master’s Thesis

A Theoretical Investigation of Hetero Binuclear Diamond-shaped-core Complexes
Indian Institute of Technology Bombay, Mumbai, India
Supervisor: Prof. G. Rajaraman | 2018–19

This project was a theoretical study of hetero-binuclear inorganic molecules with a diamond-shaped core of \([\text{M}^{1}\text{(III)}(\mu\text{-O})_2 \text{M}^{2}\text{(III)}]\).

  • Investigated electronic structure, energetics, and spectral properties of \([\text{L}^{1}\text{Ni}(\mu\text{-O})_2 \text{Cu}\text{L}^{2}]^{2+}\) molecule using density functional theory.
  • Explored the nucleophilicity of the \([\text{L}^{1}\text{M}^{1}(\mu\text{-O})_2 \text{M}^{2}\text{L}^{2}]^{n+}\) system (M = Fe, Ni, Co, and Cu) towards cyclohexanecarbaldehyde.

Publications

See them on Publications or on Google Scholar.

Projects

HUMMR Program

Roemelt Group at Humboldt-Universität zu Berlin, Berlin, Germany

  • Worked as a developer on the HUMMR program, devoted to conducting accurate and efficient multireference electronic structure calculations.
  • Implemented Angeli et al.’s QD-NEVPT2 method in the program.
  • Wrote the spin-orbit coupling module for calculation of spin-orbit coupling and \(g\)-tensors.

Tech Stack

Modelling and Scientific Software

ORCA HUMMR PySCF Gaussian ChemCraft Avogadro

Programming Languages

C++ Python Matplotlib NumPy Jupyter Bash

Design and Documentation

LaTeX Markdown Quarto Typst Inkscape reveal.js Microsoft Office LibreOffice

Version Control

Git GitHub GitHub Pages GitHub Actions GitLab GitLab CI

Grants and Scholarships

Doctoral Research Fellowship

Deutsche Forschungsgemeinschaft (DFG) | 2020–24

Supported through a DFG-funded research project in the group of Prof. Dr. Michael Roemelt at Humboldt-Universität zu Berlin, focusing on multireference electronic structure theory and molecular magnetism in bio-inspired transition metal systems.

INSPIRE Scholarship

Ministry of Science and Technology, Government of India | 2014–19

National scholarship for pursuing science education, awarded to top 1% of students based on 12th-grade academic performance.

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Footnotes

  1. Singh, G.; Gamboa, S.; Orio, M.; Pantazis, D. A.; Roemelt, M. Magnetic Exchange Coupling in Cu Dimers Studied with Modern Multireference Methods and Broken-Symmetry Coupled Cluster Theory. Theor. Chem. Acc. 2021, 140 (10). https://doi.org/10.1007/s00214-021-02830-0↩︎

  2. Malik, D. D.; Ryu, W.; Kim, Y.; Singh, G.; Kim, J.-H.; Sankaralingam, M.; Lee, Y.-M.; Seo, M. S.; Sundararajan, M.; Ocampo, D.; Roemelt, M.; Park, K.; Kim, S. H.; Baik, M.-H.; Shearer, J.; Ray, K.; Fukuzumi, S.; Nam, W. Identification, Characterization, and Electronic Structures of Interconvertible Cobalt–Oxygen TAML Intermediates. J. Am. Chem. Soc. 2024, 146 (20), 13817–13835. https://doi.org/10.1021/jacs.3c14346↩︎