Accuracy of buffered-force QM/MM simulations of silica

Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method

(2014) Hiroshi C. Watanabe et al.   Journal of Chemical Theory and Computation

Dissociative Chemisorption ofO2Inducing Stress Corrosion Cracking in Silicon Crystals

(2014) Anna Gleizer et al.   PHYSICAL REVIEW LETTERS

Tests of an Adaptive QM/MM Calculation on Free Energy Profiles of Chemical Reactions in Solution

(2013) Csilla Várnai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrogen-Trapping Mechanisms in Nanostructured Steels

(2013) B. A. Szost et al.   METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE

Screened empirical bond-order potentials for Si-C

(2013) Lars Pastewka et al.   PHYSICAL REVIEW B

Macroscopic scattering of cracks initiated at single impurity atoms

(2013) J.R. Kermode et al.   Nature Communications

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

QM/MM simulation of liquid water with an adaptive quantum region

(2011) Noam Bernstein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A first principles based polarizable O(N) interatomic force field for bulk silica

(2010) J. R. Kermode et al.   JOURNAL OF CHEMICAL PHYSICS

A reactive molecular dynamics simulation of the silica-water interface

(2010) Joseph C. Fogarty et al.   JOURNAL OF CHEMICAL PHYSICS

General Purpose Electrostatic Embedding Potential

(2010) Peter V. Sushko et al.   Journal of Chemical Theory and Computation

Atomically Smooth Stress-Corrosion Cleavage of a Hydrogen-Implanted Crystal

(2010) Gianpietro Moras et al.   PHYSICAL REVIEW LETTERS

QM/MM Methods for Biomolecular Systems

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

Toward a Practical Method for Adaptive QM/MM Simulations

(2009) Rosa E. Bulo et al.   Journal of Chemical Theory and Computation

Hybrid atomistic simulation methods for materials systems

(2009) N Bernstein et al.   REPORTS ON PROGRESS IN PHYSICS

Low-speed fracture instabilities in a brittle crystal

(2008) J. R. Kermode et al.   NATURE