Research
Research
Research
Research
1,011+ open-access research outputs.
We propose a method to solve the Schr\"odinger equation for systems with static/strong electron correlation using Hamiltonian transformations. Building on our previous work on seniority-zero canonical…
Light-activated drugs are a promising way to treat localized diseases for which existing treatments have severe side effects. However, their development is complicated by the set of photophysical and …
Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables su…
The thermal cis-trans isomerization around the C$_{13}$=C$_{14}$ double bond of retinal is a prototypical high-barrier reaction whose mechanism hinges on subtle out-of-plane bending motions. We apply …
Hydrophobic eutectic solvents (HES) are emerging as sustainable alternatives to conventional organic solvents for the extraction of molecular pollutants from water. Yet, their selectivity remains poor…
The performance of a quadrupole mass filter (QMF) is highly sensitive to deviations from ideal electrode geometry. In this work, we investigate the effect of small inward and outward tilting of cylind…
We present a Bethe-Salpeter equation (BSE) solver based on a self-consistent $GW$ reference evaluated on the Matsubara frequency axis, referred to as BSE@sc$GW$. The self-consistent $GW$ starting poin…
An iterative optimization algorithm with MD simulations in the loop is developed and applied to optimize Lennard-Jones (LJ) parameters specific for liquid tri-n-butyl phosphate (TBP). The optimiza…
We present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full four-component (4c) D…
Transferable excited-state dynamics offer a route to efficient screening of photophysical behavior across molecular systems, but conventional nonadiabatic simulations remain prohibitively expensive. H…
We present a computational platform for modeling chemical reactions in complex molecular environments, focused on ligand-protein binding in drug discovery. The platform implements our new quantum-in-q…
Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property p…
The discovery of new energetic materials is critical for advancing technologies from defense to private industry. However, experimental approaches remain slow and expensive while computational alterna…
Understanding ligand properties is essential for computational high-throughput screening of transition metal complexes. However, ligand properties such as net charge and other information such as thei…
The wave-particle duality of massive macromolecules -- such as the fullerene C$_{60}$ -- is a well-established quantum phenomenon. However, whether the quantum behavior of large organic molecules acti…
The discovery of polymers with targeted properties is challenged by the vast chemical design space and the limited availability of consistent, high-quality data across multiple properties. In this wor…
Machine learning models of chemical bioactivity are increasingly used for prioritizing a small number of compounds in virtual screening libraries for experimental follow-up. In these applications, ass…
Determining the chemical structure for a single molecule on surface from spectroscopic data represents a challenging high-dimensional inverse problem. Tip-enhanced Raman spectroscopy (TERS) enables ch…
Methane (CH4) pyrolysis is a promising route to co-produce hydrogen (H2) and carbon black (CB) while avoiding emissions associated with steam-methane reforming and furnace black processes. Model devel…
Rare nonadiabatic reactions are a key component of many important molecular processes but are challenging to capture with direct dynamical simulations. In this paper, we combine our recently developed…
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