Multiple time step integrators in ab initio molecular dynamics

Accurate First Principles Model Potentials for Intermolecular Interactions

(2013) Mark S. Gordon et al.   Annual Review of Physical Chemistry

Communication: Multiple-timestep ab initio molecular dynamics with electron correlation

(2013) Ryan P. Steele   JOURNAL OF CHEMICAL PHYSICS

Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

(2013) Casper Steinmann et al.   PLoS One

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

(2012) Spencer R. Pruitt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Systematic fragmentation of large molecules by annihilation

(2012) Michael A. Collins   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring chemistry with the fragment molecular orbital method

(2012) Dmitri G. Fedorov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the connection between proton transport, structural diffusion, and reorientation of the hydrated hydroxide ion as a function of temperature

(2011) Zhonghua Ma et al.   CHEMICAL PHYSICS LETTERS

Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances

(2011) Joseph A. Morrone et al.   JOURNAL OF CHEMICAL PHYSICS

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

(2009) Wangshen Xie et al.   Journal of Chemical Theory and Computation

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Photodynamics in Complex Environments:Ab InitioMultiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†

(2008) Aaron M. Virshup et al.   JOURNAL OF PHYSICAL CHEMISTRY B