This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

We present a robust and efficient method to implicitly account for solvation effects in modern
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …

The systematic improvement of Fe–N–C materials for fuel cell applications has proven
challenging, due in part to an incomplete atomistic understanding of the oxygen reduction …

This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …

Many challenges persist in develo** accurate computational models for predicting
solvation free energy (Δ G sol). Despite recent developments in Machine Learning (ML) …

Rechargeable aqueous Zn/S batteries exhibit high capacity and energy density. However,
the long‐term battery performance is bottlenecked by the sulfur side reactions and serious …

The bioinspired incorporation of pendant proton donors into transition metal catalysts is a
promising strategy for converting environmentally deleterious CO2 to higher energy …

Theoretical estimation of solvation free energy by continuum solvation models, as a
standard approach in computational chemistry, is extensively applied by a broad range of …