Chemical Physics
We investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this system. To characterize the scattering process we focus on key…
Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects at atomic resolution, semi-classical…
We establish the theoretical foundations for embedding a correlated wave function in an environment formed by Kohn-Sham orbitals. We show that introducing an approximation which equates two, in principle distinct, kinetic-energy functionals…
Covalent organic frameworks (COFs) are promising photocatalysts for solar hydrogen production, yet the most electronically favorable linkages, imines, hydrolyze rapidly in water, creating a stability--activity trade-off that limits…
Physics-guided sampling with diffusion model priors has shown promise for solving partial differential equation (PDE) governed problems, but applications to chemically meaningful reaction-transport systems remain limited. We apply…
Electrolyte solutions at high concentration are indispensable and yet poorly understood. In particular, the extent of speciation -- the formation of complexes composed of multiple species -- in concentrated ionic solutions is very…
Advanced photonic materials showing two-photon absorption (2PA) have been widely explored to develop three-dimensional imaging, micro and nanofabrication, all-optical switching, lithography on a nanoscale and many other enabling…
Semi- and quasi-classical (SC) theories can handle arbitrary interatomic interactions and are thus well-suited to predict quantum dynamics in condensed phases that encode energy and charge transport, spectroscopic responses, and chemical…
The Hessian matrix (second derivatives) encodes far richer local curvature of the potential energy surface than energies and forces alone. However, training machine-learning interatomic potentials (MLIPs) with full Hessians is often…
RNA function is deeply intertwined with its conformational dynamics. In this review, we survey recent advances in the use of atomistic molecular dynamics simulations to characterize RNA dynamics in diverse contexts, including isolated…
We present a novel theoretical scheme for orbital relaxation in configuration interaction singles (CIS) based on a perturbative treatment of its electronic Hessian, whose analytical derivation is also established in this work. The proposed…
Molecular simulations have assumed a paramount role in the fields of chemistry, biology, and material sciences, being able to capture the intricate dynamic properties of systems. Within this realm, coarse-grained (CG) techniques have…
Machine learned interatomic potentials (MLIPs) have enabled atomistic simulations with ab initio accuracy for a fraction of the computational cost. However, many widely used MLIPs are short-ranged and do not accurately capture long-ranged…
We systematically investigate the thermodynamic landscape of the 38-atom Lennard--Jones cluster LJ$_{38}$ using Population Annealing (PA), a method suited for systems with challenging double-funnel energy landscapes. By employing an…
Multiconfigurational short-range density functional theory (MC-srDFT) rigorously combines ground state wavefunction theory with DFT. Unlike single-reference range-separated hybrid functionals, MC-srDFT has lacked theoretically grounded…
We present two independent optical methods for absolute primary thermometry using rare-earth-doped nanoparticles. Both approaches rely exclusively on the internal energy levels and population dynamics of the dopant ions, eliminating the…
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 phenomena that require a quantum rather than…
Polymers-macromolecular systems composed of repeating chemical units-constitute the molecular foundation of living organisms, while their synthetic counterparts drive transformative advances across medicine, consumer products, and energy…
Two-dimensional (2D) materials have been proposed, among many other applications, as a efficient tool for the separation of atomic and molecular species and their corresponding isotopes, given the confinement provided by their subnanometric…
We report on the implementation of a dynamical method for the determination -- in an extended temperature range around room temperature -- of the saturation vapor pressure and enthalpy of vaporization of low-volatility liquid substances.…