Density functional theory (DFT) plays a pivotal role in chemical and materials science
because of its relatively high predictive power, applicability, versatility, and computational …

Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and
forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC …

Predictive capability, accuracy, and affordability are essential features of a theory that is
capable of describing dissociative chemisorption on a metal surface. This type of reaction is …

Exact exchange contributions significantly affect electronic states, influencing covalent bond
formation and breaking. Hybrid density functional approximations, which average exact …

Exact exchange contributions are known to crucially affect electronic states, which in turn
govern covalent bond formation and breaking in chemical species. Empirically averaging …

Obtaining accurate enthalpies of formation of chemical species, Δ H f, often requires
empirical corrections that connect the results of quantum mechanical (QM) calculations with …

We present an intuitive and general analytical approximation estimating the energy of
covalent single and double bonds between participating atoms in terms of their respective …

ABSTRACT The Vector-QM24 (VQM24) dataset attempts to more comprehensively cover all
possible neutral closed shell small organic and inorganic molecules and their conformers at …

Modern machine learning (ML) models of chemical and materials systems with billions of
parameters require vast training datasets and considerable computational efforts …

Molecular geometry structures were accurately optimized to low convergence energy
thresholds for the Zn3S3 cluster before and after adding Polyethylene Glycol (PEG4000) …