Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

(2009) Alexander Witt et al.   JOURNAL OF CHEMICAL PHYSICS

A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids

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

Bimolecular reaction rates from ring polymer molecular dynamics

(2009) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS

Chiral Self-Selectivity in Two Model Dinitrobenzoyl-Derivatized Brush-Type Chiral Stationary Phases

(2009) Sorin Nita et al.   Journal of Physical Chemistry C

Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid

(2008) Thomas F. Miller   JOURNAL OF CHEMICAL PHYSICS

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water

(2008) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice

(2008) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS

Proton transfer in a polar solvent from ring polymer reaction rate theory

(2008) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS

Tunneling splitting and decay of metastable states in polyatomic molecules: invariant instanton theory

(2008) Gennady Mil’nikov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio path integral ring polymer molecular dynamics: Vibrational spectra of molecules

(2007) Motoyuki Shiga et al.   CHEMICAL PHYSICS LETTERS