Research
Research
Research
Research
247+ open-access research outputs.
Volatile methyl siloxanes (VMSs), widely present in consumer and industrial products, have attracted increasing concerns due to their persistence, bioaccumulation behavior, and adverse health effects.…
Artificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set of software packages.…
After melting, at ambient pressure, the density of water continues to increase with temperature until it reaches a maximum around 4 {\deg}C. For nearly a century, this phenomenon has been qualitativel…
Nonlinear spectroscopy provides a unique perspective to understand time-resolved molecular dynamics under vibrational strong coupling (VSC). Herein, equilibrium-nonequilibrium cavity molecular dynamic…
Transition-metal complexes (TMCs) are promising photosensitizers for Type~I photodynamic therapy (PDT), where electron-transfer processes can generate reactive oxygen species under hypoxic conditions.…
Proton transfer is central to many processes of chemical interest. The simulation of proton transfer dynamics requires the inclusion of nuclear quantum effects, such as zero-point energy, nuclear delo…
Plasmonic nanocavities are a promising platform for strong light-matter coupling and enhanced spectroscopies at the single-molecule level. These nanoscale environments are challenging to model due to …
Machine learning (ML) approaches have shown promising results for predicting molecular properties relevant for chemical process design. However, they are often limited by scarce experimental property …
Molecular polaritons have drawn great interest in recent years as a possible avenue for providing optical control over chemical dynamics. A central challenge in the field is to identify physical pheno…
A multicomponent second-order M{\o}ller-Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear-electronic orbital (CNEO) framework from a multicomponent gen…
The distribution of ions and their impact on the structure of electrolyte interfaces plays an important role in many applications. Interestingly, recent experimental studies have suggested the prefere…
The exploration of advanced CO-free catalysts and clarifying the ambiguous kinetic origins and governing factors would undoubtedly open up opportunities to overcome the sluggish kinetics of methanol e…
The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface across a wide range of…
The mechanisms governing molecular photophysics under electronic strong coupling (ESC) remain elusive to date. Here, we use ultrafast pump-probe spectroscopy to study the nonradiative excited state re…
A time-domain representation of chromatographic peak shapes is presented as an analytic expression designed for high computational efficiency, which can be used for direct time-domain peak fitting wit…
Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computatio…
Nuclear-magnetic-resonance experiments can interrogate a broad spectrum of molecular-tumbling regimes and can accurately measure interatomic distances in solution with sub-nanometer resolution. In the…
Laser-induced cavitation in liquids originates from optical breakdown processes that depend sensitively on both laser-plasma dynamics and the chemical microenvironment of the solvent. Herein, we exper…
Herein, a self-assembled hierarchical structure of hematite ($\alpha$-$Fe_2O_3$) was synthesized via a one-pot hydrothermal method. Subsequently, the nanomaterial was doped to get $M_{x}Fe_{2-x}O_3$ (…
The GMTKN55 data set is a collection of standard benchmarks used in molecular quantum chemistry that spans small- and large-molecule thermochemistry, reaction barriers, and non-covalent interactions. …
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