化学物理

Alchemical relative binding free energy (RBFE) calculations are limited by the fixed-charge approximation of classical force fields. Hybrid machine learning interatomic potential/molecular mechanics (MLIP/MM) schemes correct ligand strain,…

Accurate solvation free energies from molecular dynamics simulations require efficient sampling of coupled slow variables, including solvent coordinates, solute conformational modes, and the alchemical coordinate $\lambda$. Here, we develop…

The coupled dynamics of ions and water molecules in their first hydration shell impact a variety of processes including ion diffusion, selective ion transport in water-filled nanopores, and the kinetics of ion-pairing, ion adsorption, and…

Predicting the products of ionic-liquid impacts on extractor surfaces is important for electrospray-thruster lifetime analysis, yet available atomistic methods require a compromise between chemical fidelity and computational cost. Reactive…

We present a four-component multireference second-order perturbation theory (4C-MRPT2) within the small tensor product distributed active space (STP-DAS) framework. The formulation is compatible with the Dirac-Coulomb (DC),…

We trace the history of phase space electronic structure theory (PSEST), high- lighting how this powerful approach emerged from fundamental questions in semi- classical surface hopping dynamics and evolved into an alternative to standard…

We present a second-derivative-corrected extension of the Flexible Ansatz for N-body Perturbation Theory (FANPT) for solving nonlinear Flexible Ansatz for N-body Configuration Interaction (FANCI) wavefunction equations. The original…

We identify the spin rotatory strength---a chirality-odd, finite-frequency spin--dipole cross response---as the equilibrium observable for chiral-induced spin selectivity. Time-reversal symmetry forces the static response to vanish, while…

We introduce a new singular-value-decomposition-based scheme for constructing small virtual spaces out of large basis sets for transcorrelated (TC) calculations, termed SVD-TC. This work builds on the recent finding that the residual basis…

We report absolute frequency measurements of the CO fundamental band, together with high-precision Ar-induced collisional line-shape parameters using comb-based Fourier-transform spectroscopy. High-quality spectra were obtained with a…

Hyperpolarization techniques enhance the sensitivity of nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI), enabling detection of low concentration metabolites and dynamic processes. Signal Amplification by Reversible…

Time-resolved X-ray absorption spectroscopy (TR-XAS) offers an element- and site-specific probe of coupled electronic and nuclear dynamics, but its interpretation requires methods that can treat multiconfigurational excited states across…

Simulating rare events in photochemistry by brute-force surface hopping is computationally prohibitive: most propagated trajectories either remain nonreactive or follow dominant relaxation channels, while the reaction of interest may occur…

We present a real-time linear-response approach to solving the dynamical Bethe-Salpeter equation (BSE). The polarization part of the screened interaction is obtained from time-dependent Hartree propagation of the one-particle density matrix…

We present the development of self-consistent one-body double-hybrid (OBDH) density functional theory (DFT). In this approach, the one-body second-order M{\o}ller-Plesset (OBMP2) perturbation potential is embedded directly in the…

Nuclear gradients and Hessians are fundamental quantities in computational chemistry, essential for a wide range of applications including geometry optimization, vibrational spectroscopy, and molecular property calculations. In this work,…

To enable accurate localization of trace species on material surfaces, we propose a Bayesian framework for analyzing two-dimensional (2D) secondary ion mass spectrometry (SIMS) imaging data. SIMS is widely used in semiconductor…

Finite-temperature conditions constitute a central regime of interest in quantum chemistry. Nonetheless, a consistent incorporation of finite-temperature effects into density functional theory (DFT) for both ground and excited states, while…

The chemical potentials of multi-component mixtures underlie many physical and chemical phenomena, but remain challenging to compute. The S0 method enables the computation of chemical potentials from equilibrium molecular dynamics…

This study evaluates the sum-connectivity ($SGO$) and product-connectivity ($PGO$) Gourava indices as molecular descriptors for benzenoid hydrocarbons. Using a dataset of 30 benzenoid structures, we compare least-squares regression models…