Chemical Physics
We extend our previously developed approach for calculating enhanced vibrational circular dichroism (VCD) spectra of transition-metal complexes to systems for which conformational flexibility is key to reproduce and elucidate experimental…
The formation of hybrid light--matter states called polaritons provides a route to shape the photophysics and photochemistry of molecules. Accordingly, the dynamics of polaritons following photoexcitation is extensively studied. In…
Spin-phonon coupling governs magnetic relaxation in numerous systems including single-molecule magnets and molecular spin qubits. In most cases, the accurate prediction of spin relaxation rates requires multireference electronic structure…
The transcorrelated (TC) method dramatically accelerates the convergence of correlated calculations toward the complete-basis-set (CBS) limit by folding a Jastrow correlator into the Hamiltonian via a similarity transformation,…
An alternative explanation is presented for recent reports that attribute sustained chemiluminescence (CL) and electrochemiluminescence (ECL) from electrogenerated microbubbles on steel or copper electrodes in aqueous luminol solutions…
Internal coordinates are the natural language of molecular structure, but automatic non-redundant constructions remain difficult for fused rings, high coordination, molecular symmetry, and weakly bound fragments. We present SONIC…
Stochastic resetting has evolved from a simple model of diffusive search acceleration into a general framework for predicting, inferring, and controlling stochastic dynamics far from equilibrium. Its defining features, i.e., the creation of…
We introduce quantum Monte Carlo (QMC)-trained multi-state machine-learned (ML) force fields for nonadiabatic excited-state dynamics, targeting photochemical processes in which the electronic character changes along the reaction path and a…
Iterating the Dyson equation with the static part of the self-energy leads to a concise and possibly improved expression of the one-body reduced density matrix from any self-energy approximation. Here we apply the procedure to Hedin's $GW$…
Recent experiments by Sandeep \textit{et al.} [Angew. Chem. Int. Ed. 65, e16917 (2026)] suggest that vibrational strong coupling (VSC) in molecular liquids can generate mesoscopic phenomena beyond single-molecule observables, including…
We present a quantum-classical algorithm for electronic structure calculations that dramatically reduces the quantum measurement cost of variational quantum eigensolver (VQE) approaches. While conventional VQE methods require measurements…
We report on the ground and numerous excited electronic states. In the ground state the C4n rings are closed-shell systems possessing polyynic structures and can be classified as double anti-aromatic molecules. In their energetically lowest…
The kinetics of protein-ligand binding systems are increasingly recognized as a key determinant of drug efficacy, yet remain far harder to compute than binding affinities. Existing kinetics methods either bias the dynamics along a…
Dissociative chemisorption (DC) of H$_2$ on the Cu(111) surface is a prototypical problem for understanding elements of heterogeneous catalysis [Science 326, 832 (2009)]. The challenge lies in modeling the reaction dynamics that in turn…
Machine-learning force fields (MLFFs) are reliable only near their training distribution, making efficient construction of diverse training sets a major bottleneck for both train-from-scratch and foundation fine-tuning workflows. Active…
Hydrated electrons of opposite spins pair to form dielectrons at sufficiently high concentrations that can be achieved by dissolution of alkali metals in water. While experimental investigations of these systems are challenging due to their…
Dipolar recoupling is a key element in magic-angle-spinning (MAS) solid-state NMR spectroscopy with reintroduced dipole-dipole coupling interactions providing information about internuclear distances and enabling transfer of polarization…
We present jQMC, a Python-based computational package for {\it ab initio} Quantum Monte Carlo (QMC) simulations, designed for modern GPU-accelerated computing environments. jQMC implements two well-established QMC algorithms: Variational…
Supercritical CO$_2$ is a highly efficient solvent for the development of more environmentally benign chemical processes. It is crucial to predict its solvation properties -- the solvation free energy and the solvation structure -- both…
Machine-learning interatomic potentials (MLIPs) have become a powerful tool for rare event sampling in molecular dynamics, offering near ab initio accuracy at a fraction of the computational cost. However, the uncertainty associated with…