Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …

Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

D-glucose derivatives of dihydropyrido-[2, 3-d: 6, 5-d′]-dipyrimidine-2, 4, 6, 8 (1H, 3H, 5H,
7H)-tetraone (GPHs) have been synthesized and investigated as corrosion inhibitors for mild …

Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to
determine a polarizable force field parameters using only ab initio data from quantum …

Pauli repulsion is a key component of any theory of intermolecular interactions. Although
Pauli or exchange repulsion has its origin in the quantum mechanical nature of electrons, it …

We present a theoretical framework for a hybrid linear vibronic coupling model
electrostatically embedded into a molecular mechanics environment, termed the linear …

Classical molecular mechanics force fields typically model interatomic electrostatic
interactions with point charges or multipole expansions, which can fail for atoms in close …

We present a systematic analysis of state-of-the-art polarizable and flexible water models
from a many-body perspective, with a specific focus on their ability to represent the Born …

We introduce an initial implementation of the LICHEM software package. LICHEM can
interface with Gaussian, PSI4, NWChem, TINKER, and TINKER–HP to enable QM/MM …

Interfaces, the boundary that separates two or more chemical compositions and/or phases of
matter, alters basic chemical and physical properties including the thermodynamics of …