The density functional theory (DFT) foundations date from the 1920s with the work of
Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s …

Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …

For molecules containing second row atoms, unacceptable errors have been found in
extrapolating dissociation energies calculated with the standard correlation consistent basis …

A density functional theory exchange-correlation functional for the exploration of reaction
mechanisms is proposed. This functional, denoted BMK (Boese-Martin for Kinetics), has an …

The development of a “first principles” water potential with flexible monomers (MB-pol) for
molecular simulations of water systems from gas to condensed phases is described. MB-pol …

The basis set convergence of Hartree–Fock energies for the H2, H3, C2, N2, N4, O2, O3, F2,
HF, and CH4 molecules is analyzed using optimized basis functions. Based on these …

Although supramolecular chemistry and noncovalent interactions are playing an
increasingly important role in modern chemical research, a detailed understanding of …

We present four benchmark databases of binding energies for nonbonded complexes. Four
types of nonbonded interactions are considered: hydrogen bonding, charge transfer, dipole …

One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …

The MB-pol many-body potential has recently emerged as an accurate molecular model for
water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol …