Chemical Physics
Terahertz Kerr-effect (TKE) spectroscopy provides a time-domain optical probe of the intermolecular structural dynamics of liquids, but the measured birefringence can only be interpreted microscopically if transient molecular structure,…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate…
Accurate prediction of molecular correlation energies from first principles requires resolving the {O}(N^4) electron repulsion integral (ERI) tensor. Existing graph neural network approaches to the electronic structure problem often…
Force-matched water models provide a practical route from first-principles reference data to long classical and path-integral molecular simulations. Previous flexible four-site potentials in the spirit of q-TIP4P/F showed that fitting…
NMR is uniquely endowed to analyze dynamics, with line shape and relaxation measurements covering timescales over several orders of magnitude. Further insight arises from pulse sequences like chemical exchange saturation transfer or…
Neural surrogates for molecular scattering provide a route to continuously evaluable and differentiable direct simulation Monte Carlo (DSMC) collision kernels, but a small pointwise deflection-angle error is not sufficient evidence that a…
Proton exchange membrane fuel cell (PEMFC) systems offer a key approach to hydrogen utilization, and PEMFC-based combined cooling, heating, and power (CCHP) systems pave the way for an efficient and clean energy supply to buildings. In…
Theoretical descriptions of collective light--matter dynamics often rely on the mean-field (MF) or single-excitation (SE) approximations, yet the parameter regimes where they apply are rarely clearly delineated. Here we show that…
Machine learning interatomic potentials (MLIPs) require generating computationally expensive, large-scale training datasets to accurately simulate materials and molecules. Incorporating electronic structure information using multitask…
Current 3D geometric molecular representations predominantly focus on discrete atomic skeletons, inherently overlooking the continuous electron density (ED) field that fundamentally governs microscopic quantum behaviors. Consequently, these…
Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and…
Photocatalytic oxidation (PCO) is a promising strategy for indoor air purification and outdoor pollutant abatement, potentially offering treatment for climate- and health-relevant pollutants such as methane (CH$_4$), nitrogen oxides…
This work presents a physics-guided machine-learning framework for carbon monoxide concentration inference from experimentally measured resistance transients of a mixed-phase SnO-SnO$_2$ material gas sensor exhibiting temperature-dependent…
Linear-response TDDFT is widely used for excited states but suffers from spin contamination in spin-conserving and spin-flip channels. Spin-adapted RPA was developed using tensor equation-of-motion and applying the Wigner-Eckart theorem…
How stochastic, microscopic events generate deterministic, macroscopic properties is a fundamental question in physics. We address this question by developing a quantum master equation model for concentrated radical solutions, where random…
The generalized quantum master equation provides a powerful framework for non-Markovian dynamics of open quantum systems. However, the accurate and efficient evaluation of the memory kernel remains a challenge. In this work, we introduce a…
Carotenoid molecules are critical in photosynthesis, performing functions at the heart of both light-harvesting and photoprotection. As both these processes involve excitation energy transfer, fully understanding them requires a precise…
We present an efficient moment-based perturbation scheme for evaluating polarizability tensors of small molecules at a fraction of the computational cost of conventional energy-based approaches. Rather than applying explicit electric…
Two-dimensional (2D) spectroscopy combines high temporal and spectral resolution, allowing the observation of ultrafast energy transfer and the separation of homogeneous and inhomogeneous broadening. Typically, 2D spectroscopy is dominated…