Research

I work in theoretical and computational chemistry at the interface of first-principles electronic structure, atomistic simulation, and data-driven materials discovery.

I am broadly interested in quantum and energy-relevant materials, condensed-phase chemical systems, and structure-property relationships across inorganic and materials chemistry.

My recent projects use high-pressure hydrides, electron localization, reduced-dimensional materials, and machine-learning workflows as model systems for understanding how bonding and electronic structure control material behavior.

Research overview figure summarizing computational chemistry themes and projects

Featured Projects

Predicted electron localization function examples from ELFNet

Real-space electronic structure

ELFNet and electronic-structure prediction

Real-space electronic-structure prediction from superposed atomic densities.

Scientific question: Can electron localization be screened before full electronic-structure post-processing?
Approach: Periodic 3D CNNs map superposed atomic density grids to DFT electron localization functions.
Main idea: Fast ELF prediction can expose bonding and interstitial localization early in screening.

Two-step chemical-template workflow for discovering metal superhydrides

Chemical-template discovery

Metal superhydrides from chemical templates

Template-guided machine learning for complex high-pressure hydrides.

Scientific question: Can chemical templates reduce the search space for complex high-pressure hydrides?
Approach: Machine-learning screening, convex-hull validation, and first-principles calculations.
Main idea: Localized interstitial electrons can organize metal sublattices into new hydride prototypes.

Pressure-driven bonding

Molecular hydrogen metallization

Electronic delocalization in compressed molecular hydrogen phases.

Scientific question: How does molecular hydrogen move from an insulating molecular solid toward delocalization?
Approach: Electronic structure, band gaps, orbital character, and real-space localization analysis.
Main idea: Pressure can stretch H2 units and push charge into interstitial regions before full dissociation.

Graphical summary of tunable electrides on monolayer transition-metal dichalcogenides

Reduced-dimensional chemistry

Electrides and interstitial electrons in 2D materials

Vacancy-tuned interstitial electrons in monolayer transition-metal dichalcogenides.

Scientific question: Can vacancies and reduced dimensionality stabilize chemically useful interstitial electrons?
Approach: DFT, ELF, vacancy engineering, and adsorption-energy trends across monolayer TMDCs.
Main idea: Localized interstitial electrons can tune surface reactivity and hydrogen-evolution trends.

Deep-Earth chemistry

Iron redox chemistry in deep Earth

First-principles study of how pressure changes iron bonding and element partitioning in deep Earth.

Scientific question: How does pressure change iron's redox behavior under mantle and core conditions?
Approach: Large-scale first-principles calculations of iron reactions with p-block elements under pressure.
Main idea: Iron can shift from electron donor to electron acceptor as pressure increases.

Abstract molecular hydride lattice with superconducting electron pathways

Molecular hydrides

Superconductivity in molecular hydrides

Chemical-interaction mechanism for metallization and superconductivity in compressed molecular hydrides.

Scientific question: What controls metallization and high-temperature superconductivity in molecular hydrides?
Approach: First-principles analysis of structures, bonding, and superconducting behavior under pressure.
Main idea: Chemical interactions can enable high-temperature superconductivity at more moderate pressures.

Methods and Tools

This page stays focused on the scientific questions. The technical profile collects the software, HPC, programming, and research-computing stack behind the work.

See Technical Profile

Selected Research Artifacts

Publications Journal and workshop papers Posters Conference research summaries Slides Talks and thesis deck Blog Short technical write-ups Code Public repositories