A recently published theoretical approach employing a nondynamic structure model using
dispersion-corrected density functional theory (DFT-D3) to calculate equilibrium free …

Density functional theory (DFT) has become a routine tool for the computation of electronic
structure in the physics, materials and chemistry fields. Yet the application of traditional DFT …

The quality of the 1.14* CM1A and 1.20* CM5 charge models was evaluated for calculations
of free energies of hydration. For a set of 426 neutral molecules, 1.14* CM1A and 1.20* CM5 …

The notorious low-temperature sensitivity of contemporary lithium-ion batteries (LIBs) has
long restricted their low-temperature applications. Introduction of high-content low-freezing …

A black-box type procedure is presented for the generation of molecule-specific, classical
potential energy functions (force-field, FF) solely from quantum mechanically (QM) computed …

Molecular mechanics force fields, which are commonly used in biomolecular modeling and
computer-aided drug design, typically treat nonbonded interactions using a limited library of …

The quality of molecular dynamics simulations strongly depends on the accuracy of the
underlying force fields (FFs) that determine all intra-and intermolecular interactions of the …

The evaluation of solvation energies is a great challenge. We focus here on an organic
molecule chemisorbed at a metal–liquid interface, as a prototypical system, essential in …

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 …

Accurate estimation of the partial atomic charges on metal centers is useful for
understanding electronic and catalytic properties of materials. However, different methods of …