The integral equation formalism (IEF) is a recent method (the grounds have been elaborated
at the beginning of 1997) addressed to solve the electrostatic solvation problem at the QM …

This article describes the variational and fixed-node diffusion quantum Monte Carlo methods
and how they may be used to calculate the properties of many-electron systems. These …

Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force
field is required. The Amber ff99SB force field improved protein secondary structure balance …

This article describes the software suite GROMACS (Groningen MAchine for Chemical
Simulation) that was developed at the University of Groningen, The Netherlands, in the early …

We present two new hybrid meta exchange-correlation functionals, called M06 and M06-2X.
The M06 functional is parametrized including both transition metals and nonmetals, whereas …

We describe here a general Amber force field (GAFF) for organic molecules. GAFF is
designed to be compatible with existing Amber force fields for proteins and nucleic acids …

We present the first global parameterization and validation of a novel charge model, called
AM1-BCC, which quickly and efficiently generates high-quality atomic charges for computer …

The description of electronically excited states is often couched in terms of excitation
amplitudes based on a set of ground state orbitals. For example, in the configuration …

Calix [n] arenes (n= 4, 5, 6, 8) are “chalicelike” phenol-based macrocycles that are among
the most fascinating and highly studied scaffolds in supramolecular chemistry. This stems …

In the half past century the development of powerful quantum mechanical methods for the
study of chemical processes involving isolated molecules has known an impressive …