We report the development of a quantum mechanics/molecular mechanics free energy
perturbation (QM/MM-FEP) method for modeling chemical reactions at metal− water …

Prediction of solvation effects on the kinetics of elementary reactions occurring at metal–
water interfaces is of high importance for the rational design of catalysts for the biomass and …

A multiscale density functional theory–quantum mechanics/molecular mechanics (DFT-
QM/MM) scheme is presented, based on an efficient electrostatic coupling between the …

Quantum Monte Carlo (QMC) methods offer ab initio calculations of remarkable accuracy for
reaction activation barriers (to 1 kJ/mol or 0.01 eV), even at solid surfaces. Chemical …

Modeling adsorption at metal/water interfaces is a cornerstone toward an improved
understanding in a variety of fields from heterogeneous catalysis to corrosion. We propose …

It is shown that the effect of water on the bonding characteristics of transition metal surfaces
with adsorbates is short-ranged. As a result, adsorption energies in water can be evaluated …

Solvent interactions with adsorbed moieties involved in surface reactions are often believed
to be similar for different metal surfaces. However, solvents alter the electronic structures of …

Performing reliable computer simulations of elementary processes occurring at metal–water
interfaces is pivotal for novel catalyst design in sustainable energy applications …

A novel method for including polarization effects within hybrid quantum
mechanics/molecular mechanics (QM/MM) simulations of adsorbate-metal systems is …

Reactions on surfaces are often modeled using molecular clusters which are too small to
accurately represent the mechanical environment of bulk materials. The small size of these …