Research Interests

Quantum Chemistry Electronic Structure Theory Computational Chemistry Ab Initio Methods

My research interests lie in solving interesting chemical problems through computational methods, by both developing and applying ab initio approaches to understand molecular behaviour.

My PhD Research gave me a strong foundation in transition metal chemistry and molecular magnetism. I am now looking to build on that foundation while growing into new directions, particularly astrochemistry and f-block chemistry.

Broad areas of interest

  • Computational Chemistry
  • Electronic Structure Theory
  • Molecular Modeling
  • Molecular Spectroscopy
  • Molecular Magnetism
  • Transition Metal Chemistry
  • f-Block Chemistry
  • Astrochemistry

Research directions in depth

Transition Metal Chemistry & Molecular Magnetism

PhD focus

My doctoral research centred on studying molecular magnetism in transition metal complexes using computational methods. This has given me hands-on experience with the tools and theory underpinning this area, and I remain deeply interested in the open questions it poses.

NoteSkills developed during my PhD
  • Multireference methods (CASSCF, NEVPT2, QD-NEVPT2) for open-shell transition metal systems
  • Large active space methods (DMRG, selected CI solvers)
  • Exchange coupling calculations (DDCI, BS-LPNO-CCSD)
  • Spin-orbit coupling and EPR parameter calculations (\(g\)-tensors)
  • DFT for transition metal complexes
  • Implementation of quantum chemistry methods in C++ (HUMMR program)
  • Scientific computing and data analysis with Python (NumPy, Matplotlib)
  • Experimental collaboration and spectroscopic interpretation
NoteSkills I am eager to develop
  • Relativistic quantum chemical methods
  • Electronic structure modelling of 4d and 5d transition metal complexes
  • Spectroscopic properties beyond EPR (e.g. optical spectra, X-ray absorption, etc.)

Astrochemistry

New direction

I am drawn to astrochemistry by a fundamental question: how do complex molecules arise in different astrophysical environments? These environments range from planets, moons, asteroids, icy bodies like comets, and the interstellar medium.

My interest is primarily rooted in the story of the Miller–Urey experiment, which explains the formation of complex biomolecules from a primordial soup of simple precursors. Understanding analogous chemistry in space offers a new perspective on the origins of life on Earth.

NoteRelevant background from my PhD
  • High-level ab initio methods (CASSCF, NEVPT2, CCSD via ORCA and PySCF)
  • Molecular property calculations
  • Reaction pathway and energetics analysis
  • Scientific computing with Python for data analysis and visualisation
NoteSkills I am eager to develop
  • Surface and ice chemistry modelling (periodic and cluster calculations)
  • Spectroscopic property calculations for interstellar molecule identification
  • Electronic structure of open-shell radicals and ions relevant to the ISM
  • High-accuracy potential energy surfaces for interstellar reactions
  • Reaction mechanisms and energetics in low-temperature environments

f-Block chemistry & single-molecule magnets

New direction

The modelling of lanthanide and actinide complexes, and their magnetic properties, is a natural extension of my PhD work. I am particularly interested in single-molecule magnets (SMMs), which are molecular systems proposed as capable of storing information. In these systems, the f-element plays a decisive role in the electronic structure. I want to contribute to the computational design of viable SMM candidates.

NoteRelevant background from my PhD
  • Multireference methods which are directly applicable to f-element systems
  • Spin-orbit coupling and molecular magnetism calculations
  • Implementation experience in quantum chemistry codes
NoteSkills I am eager to develop
  • Ab initio modelling of lanthanide and actinide complexes
  • Relativistic methods for heavy elements (scalar and spin-orbit)
  • Magnetic exchange coupling in polynuclear f-block complexes
  • Extending multireference frameworks to f-element systems

Looking for a postdoctoral position

I am currently looking for a postdoctoral position where I can build on my PhD expertise while growing into one or more of these new directions.

If you are working on problems in any of these areas and think my background could be a good fit, I would be very happy to hear from you.

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