Research
Research
Research
Research
1,568+ open-access research outputs.
We present \textsc{dm-PhiSNet}, a physically constrained \textsc{PhiSNet}-based equivariant model that predicts one-electron reduced density matrices (1-RDMs) directly from molecular geometries in an …
Several recent methods have shown that it is possible to compute rate constants of very slow biomolecular processes using simulations where a time-dependent bias is added along one or several collecti…
The transition from gaseous precursors to nascent solid particles and their subsequent structural maturation were investigated in single-pulse shock-tube experiments using ex situ Fourier-transform in…
Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predic…
Vibrational wavepacket dynamics in the ground (X) and excited (B) electronic states of iodine under impulsive-pump/broadband-probe excitation are revisited. A method for accurate chirp correction, nec…
Using molecular dynamics simulations driven by a machine-learned interatomic potential, we investigate at low to intermediate pressures the $\lambda$-transition of sulfur, a temperature-induced polyme…
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…
Recently, Ryu et al. generalized Einstein's three coefficients for absorption, stimulated emission, and spontaneous emission between two quantum levels to a set of four spectra between two broadened b…
Dipolar fluids are known to exhibit complex self-assembly at low temperatures, yet a compact thermodynamic description of their aggregate statistics has remained elusive. Using molecular dynamics simu…
Although electrolyte density measurements have been reported for over a century, employing them to obtain accurate partial molar volume (PMV) profiles as a function of salt concentration has remained …
We present KinetiDiff, a structure-based framework for de novo kinase inhibitor design that integrates a Geometry-Complete Diffusion Model with real-time AutoDock Vina gradient guidance. By injecting …
Following our recent numerical study [arXiv:2601.16299 (2026)], we investigate vibrational excitation induced by transient optical driving in molecular ensembles strongly coupled to a cavity mode usin…
This paper presents an efficient method based on Evolutionary Center Algorithm (ECA) for accurately and efficiently determining the optimal reaction and diffusion parameters for Chemical-Diffusive Mod…
The dynamics of water in electrolyte solutions exhibits a striking, ion-specific anomaly: the diffusion coefficient of water is enhanced relative to the neat liquid in chaotropic CsI solutions, yet su…
The transient diffusion-limited current at a disk electrode following a change in interfacial ion concentration induced by a potential step is analyzed with direct relevance to chronoamperometric meas…
We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) dataset, a set of density functional theory (DFT) properties for 159k experimentally characterized mononuclear transition metal comp…
Deep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials …
Density functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and quasiparticle energies.…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ …
Ultrafast multidimensional spectroscopies are powerful tools that can access charge and energy flow in complex materials, shifting chemical kinetics, and even many-body interactions in correlated matt…
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