Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions

(2013) J. Dziedzic et al.   JOURNAL OF CHEMICAL PHYSICS

Ewald mesh method for quantum mechanical calculations

(2012) Chun-Min Chang et al.   JOURNAL OF CHEMICAL PHYSICS

Asymptotic Expansion for Electrostatic Embedding Integrals in QM/MM Calculations

(2012) Aurelio Alvarez-Ibarra et al.   Journal of Chemical Theory and Computation

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory

(2012) John M. Herbert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Q-Chem: an engine for innovation

(2012) Anna I. Krylov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion

(2011) Leif D. Jacobson et al.   JOURNAL OF CHEMICAL PHYSICS

A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach

(2010) Adrian W. Lange et al.   JOURNAL OF CHEMICAL PHYSICS

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

(2008) Wangshen Xie et al.   JOURNAL OF CHEMICAL PHYSICS

The implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY