Thermodynamic integration from classical to quantum mechanics

Free energy calculations for a flexible water model

(2011) Scott Habershon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient stochastic thermostatting of path integral molecular dynamics

(2010) Michele Ceriotti 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

A refined ring polymer contraction scheme for systems with electrostatic interactions

(2008) Thomas E. Markland et al.   CHEMICAL PHYSICS LETTERS

Stochastic thermostats: comparison of local and global schemes

(2008) Giovanni Bussi et al.   COMPUTER PHYSICS COMMUNICATIONS

Path integral calculation of free energies: Quantum effects on the melting temperature of neon

(2008) R. Ramírez 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

On the direct calculation of the free energy of quantization for molecular systems in the condensed phase

(2008) Daan P. Geerke et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY