Chemical Physics
We utilize the Mori-Zwanzig memory kernel to separate the density of states of a liquid into gas, cage, and harmonic-solid components. The cage entropy is computed self-consistently as the non-Markovian excess of the full velocity response…
We extend the random-phase approximation (RPA) to the non-Hermitian transcorrelated (TC) Hamiltonian, which explicitly includes three-body interactions generated by a Jastrow correlation factor. We consider both the direct RPA (dRPA) and…
High-accuracy molecular quantum chemistry offers a promising toolbox for applications to condensed-phase systems, but this field is difficult to enter due to its combination of topics from molecular quantum chemistry, solid-state physics,…
We demonstrate a quantum-classical workflow for ab initio molecular dynamics (AIMD) in which quantum measurements from a chemistry-inspired LUCJ ansatz are post-processed using Sample-based Quantum Diagonalization (SQD) to recover…
Photochemically induced dynamic nuclear polarization (photo-CIDNP) in liquid-state donor-acceptor systems is typically studied at a limited number of excitation wavelengths, leaving its spectral dependence incompletely characterized.…
We extend classical nucleation theory (CNT) by explicitly incorporating the multidimensional nature of nucleation and the coupled roles of kinetics and thermodynamics. Specifically, we treat the cluster density as an independent variable,…
In the absence of experimental data for molecular spectra in strong magnetic fields, high resolution and reliable computational spectra are required for the interpretation of spectra collected from highly magnetic astrophysical objects. In…
If electronics drives only electrons to charge electrodes, natural systems learn by moving matter to evolve. Morphogenesis in sessile organisms can be seen both as a fabrication process and as an operative mechanism. However, intricating…
Mapping an atomic structure to a compact set of geometric descriptors is an essential step in any machine-learning application to atomic-scale modeling. A powerful and widely-used approach can be understood as a discretization of the…
A new small and highly accurate Gaussian basis set has been developed for the ab initio description of $^2$Li Rydberg excited states up to $n = 7$ and S, P, D, F, and G angular momentum symmetry, and the appropriate optimization protocol is…
Orbital localization methods have a long history in quantum chemistry, as they provide a convenient way to describe individual chemical bonds and local properties. However, only a handful of localization functionals are known up to date,…
Interparticle Coulombic Electron Capture (ICEC) provides an environment-assisted pathway for electron attachment that can compete with photorecombination. Here, we present the first comprehensive survey of ICEC in atom-atom and…
In perovskite solar cells, the interplay between mobile ions and photo-excited charge carriers is complex,with recent studies suggesting mobile ions can be either beneficial or detrimental to cell efficiency depending on the cell…
We present a method for approximating real-time correlation functions and quantum transport coefficients of bosonic condensed phases. The direct evaluation of quantum real-time correlation functions in the path integral formulation is…
Condensed-phase non-adiabatic electron transfer (ET) reactions play an important role in various areas of science. The characteristics of the microscopic transition processes involved in these reactions and their dynamic behavior remain…
Electron-repulsion integrals describe the Coulomb interaction between charge distributions built from orbital basis functions. Most integral algorithms generate these quantities through Cartesian Gaussian functions, whose angular shapes are…
The curly-arrow formalism is the lingua franca of organic reaction mechanisms, but it is not executable. Molecular graphs used in rule-based modeling encode atomic connectivity while omitting lone pairs, radical electrons, and distinct…
The electron-stimulated desorption (ESD) of neutral D atoms from gibbsite (\ce{Al(OD)3}) nanoplatelets and amorphous \ce{D2O} ice has been investigated using $2+1$ resonance-enhanced multiphoton ionization (REMPI) time-of-flight mass…
Nanoparticles (NPs) exhibit tunable catalytic properties and serve as nanoreactors for controlled multimolecular chemistry. The kinetics and reactivity of such systems are critically governed by the surface binding configurations of…
We provide recommended values for the second virial coefficient, $B(T)$, and its uncertainty, for molecular nitrogen and oxygen. The temperature range covered is $20-3000$ K for nitrogen and $20-2000$ K for oxygen. The recommendations are…