A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer

Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

(2010) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum

(2009) Jian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Quasiclassical trajectory calculations of correlated product distributions for the F+CHD3(v1=0,1) reactions using an ab initio potential energy surface

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

(2009) Alex Shank et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Direct-Dynamics Study of the F + CH4, C2H6, C3H8, andi-C4H10Reactions†

(2009) Joshua P. Layfield et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Properties of Water: Insights from Quantum Simulations†

(2009) Francesco Paesani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

(2009) Jose C. Corchado et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS