First-principles and classical molecular dynamics simulation of shocked polymers

AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk Liquid†

(2009) Ann E. Mattsson et al.   Journal of Chemical Theory and Computation

Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate

(2009) Joanne Budzien et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Equation of state and phase diagram of water at ultrahigh pressures as in planetary interiors

(2009) Martin French et al.   PHYSICAL REVIEW B

Shock Compression of Quartz to 1.6 TPa: Redefining a Pressure Standard

(2009) M. D. Knudson et al.   PHYSICAL REVIEW LETTERS

Interfacial properties of semifluorinated alkane diblock copolymers

(2008) Flint Pierce et al.   JOURNAL OF CHEMICAL PHYSICS

The AM05 density functional applied to solids

(2008) Ann E. Mattsson et al.   JOURNAL OF CHEMICAL PHYSICS

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On “the complete basis set limit” and plane-wave methods in first-principles simulations of water

(2008) Susan B. Rempe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Shock-Wave Exploration of the High-Pressure Phases of Carbon

(2008) M. D. Knudson et al.   SCIENCE