Designing intramolecular singlet fission (ISF) molecules and materials, studying ultrafast ISF, triplet separation, and triplet fusion dynamics using state-of-the-art computational techniques. Developing algorithms and nonadiabatic molecular dynamics (NAMD) methodologies to advance understanding and applications.
Role: NAMD method development, coding, modeling, application
Selected publications: ChemPhotoChem 2020
Exploring excited-state processes and charge transfer in novel silicane systems.
Role: Electronic structure modeling, dynamics
Selected publications: PCCP 2025
Developing a unified theoretical framework and effective Hamiltonians to describe Jahn–Teller (JT), pseudo-Jahn–Teller (PJT), and spin–orbit vibronic coupling phenomena across axial, tetrahedral, and octahedral symmetries. Investigating topological, symmetry-adapted, and seam-space features of conical intersections, with applications to molecular spectroscopy, photophysics, and nonadiabatic dynamics.
Role: Theory development, Hamiltonian construction, symmetry analysis, publication
Selected publications: JCTC 2023
Developed high-accuracy full-dimensional potential energy surfaces (PESs) using a neural network exponential fitting approach (NN-expnn) for vibrational quantum dynamics simulations. Constructed sum-of-products PESs for CS2, HFCO, and HONO based on high-level ab initio calculations, and validated using the Multi-Configuration Time Dependent Hartree (MCTDH) method. Demonstrated a seamless interface between NN-expnn and the MCTDH software suite.
Role: Method development, ab initio computation, NN fitting, vibrational state analysis
Publications: PhD Thesis - UofA 2016, PCCP 2016, JCP 2016, MolPhys 2016, JMolSpec 2016, JTCC 2016, JCPA 2016
Developed and implemented a novel ΔSCF-based nonadiabatic molecular dynamics (NA-MD) methodology within the open-source Libra-X software. This approach models excited-state charge and energy transfer processes in organic molecules, photovoltaic materials, and warm dense matter by incorporating electron–hole interactions and electron–phonon back-reaction within a surface hopping framework. Applications include charge transfer at donor–acceptor interfaces and predictive modeling of nonadiabatic energy relaxation times in complex materials.
Role: Method development, Libra-X implementation, excited-state dynamics, application to charge and energy transfer
Selected publications: J. Phys.: Condens Matter 2018, PCCP 2018, PCCP 2016
Collaborated with synthetic and inorganic chemists at York University to study the structure, bonding, reactivity, and spectroscopic properties of novel phosphorus-containing heterocycles and nanocarbons. Supported multiple experimental studies with quantum chemical calculations, proposing reaction mechanisms, assisting structural assignments, and interpreting NMR and electronic spectra. This work revealed the unique electronic behavior of pentacoordinate phospholes and multifunctional phosphacyclic nanocarbons.
Role: Mechanistic analysis, DFT simulations, spectroscopy modeling, structure–reactivity interpretation
Selected publications: Chem. Sci. 2025, Chem. Eur. J. 2023, Dalton Trans. 2021
Partnered with experimental organic chemists to study the stability and decomposition pathways of alkylidene dihydropyridines (ADHPs), a class of electron-rich nucleophilic intermediates derived from pyridine dearomatization. Performed computational investigations to elucidate the mechanistic origin of their oxidative degradation and hydrolytic behavior under different substituents. Supported experimental NMR and redox data with electronic structure calculations and reaction profile modeling.
Role: Mechanistic modeling, stability analysis, spectroscopy support, structure–reactivity interpretation
Publication: Org. Biomol. Chem. 2024
Contributed to the mechanistic understanding of a BF3-catalyzed intramolecular fluorocarbamoylation reaction that enables stereoselective formation of fluorinated oxindoles and γ-lactams. Performed detailed computational studies to propose a stepwise halide recycling mechanism consistent with experimental kinetics and selectivity data. Explored the electronic origins of Z–E isomerization in methylene oxindoles via aromatic transition states and explained reactivity trends and product distributions in different scaffolds.
Role: Mechanism development, reaction kinetics modeling, spectroscopic and structural interpretation
Publication: J. Am. Chem. Soc. 2023
Collaborated with organometallic chemists to study the structure, reactivity, and catalytic behavior of Lewis acidic aminoboranes and phenothiazylboranes. Provided computational insight into the origins of Lewis acidity, ligand effects, and catalytic mechanisms. In particular, clarified the heterolytic mechanism of stannane dehydrocoupling in systems initially suspected to follow a frustrated Lewis pair (FLP) homolytic pathway. Supported structure–reactivity analysis through electronic structure modeling and spectroscopy simulations.
Role: Mechanistic elucidation, Lewis acidity analysis, DFT modeling, catalytic pathway interpretation
Selected publications: Org. Biomol. Chem. 2021, Dalton Trans. 2020
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