An efficient density-functional-theory force evaluation for large molecular systems

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Robust and efficient density fitting

(2009) Víctor D. Domínguez-Soria et al.   JOURNAL OF CHEMICAL PHYSICS

First order simultaneous optimization of molecular geometry and electronic wave function

(2008) Christopher L. Moss et al.   JOURNAL OF CHEMICAL PHYSICS

Variational and robust density fitting of four-center two-electron integrals in local metrics

(2008) Simen Reine et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principle Calculations of Large Fullerenes

(2008) Patrizia Calaminici et al.   Journal of Chemical Theory and Computation

Application of the PM6 method to modeling proteins

(2008) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Solvent molecules bridge the mechanical unfolding transition state of a protein

(2008) L. Dougan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA