化学物理

We present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to 50 heavy atoms. THEMol includes a Hessian subset with more…

Solid mineral-based particles have been proposed as alternatives to sulfates for climate intervention by stratospheric aerosol injection, as a means for improving optical or chemical characteristics and thereby minimize risks and…

Modern implementations of path integral molecular dynamics (PIMD) simulations of distinguishable particles frequently make use of high order factorization schemes for the Boltzmann operator to expedite convergence of equilibrium averages.…

Full-dimensional reactive potential energy surfaces (PESs) for the OCS$^+$ cation are constructed to describe S$^+$ loss in the electronic ground state and seven low-lying electronically excited states. High-level \textit{ab initio}…

We present a flexible, automated, and basis-set insensitive domain-based charge-transfer (CT) decomposition framework that can be combined with any CI-type excited-state wavefunction. Our approach is not based on excited-state densities and…

In this paper, we study the effective rank of the canonical polyadic decomposition applied to the electron repulsion integrals, ubiquitous in quantum chemistry. We demonstrate, both mathematically and numerically, that in general the…

Implicit solvent models are widely used to decrease the number of solvent degrees of freedom and enable the calculation of solvation energetics without water molecules. However, its accuracy often falls short compared to explicit models.…

Conical intersections play central roles in photoinduced reactions. However, comprehensive conical-intersection datasets that could advance our understanding of excited-state reaction processes remain scarce. To address this gap, we…

Identifying transition states (TSs) on potential energy surfaces is a central computational bottleneck in mechanistic studies of catalytic materials. A TS search is not a single calculation but a long-horizon, multi-step workflow of…

Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workflows. We investigate a simple protocol to compress both…

Although continuous symmetry theory has attracted increasing attention in modern chemistry, local symmetry remains under-investigated. As a consequence, the relationship between symmetry and chemical behavior is often obscured, limiting the…

Transition interface sampling (TIS) and replica exchange TIS (RETIS) are powerful methods for computing rates of rare events inaccessible to straightforward molecular dynamics (MD) simulations. Path reweighting extends their output,…

Recently, it has been demonstrated theoretically that the interaction of two PsH atoms, each being a stable bound state of a hydrogen atom and a positronium atom, is attractive, leading to the formation of a molecular complex denoted as…

A size-extensive, converging, black-box, ab initio coupled-cluster ($\Delta$CC) ansatz is introduced that computes the energies and wave functions of stationary states from any degenerate or nondegenerate Slater-determinant references with…

Chemical Reaction Neural Networks (CRNNs) have emerged as an interpretable machine learning framework for discovering reaction kinetics directly from data, while strictly adhering to the Arrhenius and mass action laws. However, standard…

In this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage of the proposed formalism in comparison with the canonical…

Methane is a key spherical-top molecule, yet restrictive selection rules for one-photon transitions have prevented determination of its ground state (GS) energies with state-of-the-art kHz-level accuracy. We report the GS rotational energy…

We investigate microhydration effects on the three low-lying {\pi}* shape resonances of thymine using the Resonance via Pad\'e approach in combination with the DLPNO-EA-EOM-CCSD method. For isolated thymine, the calculated resonance…

This work is the second in the series "On the performance of QTP functionals applied to second-order response properties." In the first paper (J. Chem. Phys. 162, 054105, 2025), we demonstrated the good performance of Quantum Theory Project…

We report a $k$-point extension of the second-order co-iterative augmented Hessian (CIAH) algorithm, termed $k$-CIAH, for Pipek-Mezey (PM) localization of Wannier functions (WFs). By exploiting an efficient evaluation of the Hessian-vector…