Path integral Monte Carlo simulations for rigid rotors and their application to water

Heat capacity of water: A signature of nuclear quantum effects

(2010) C. Vega et al.   JOURNAL OF CHEMICAL PHYSICS

Can gas hydrate structures be described using classical simulations?

(2010) Maria M. Conde et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum effects on the maximum in density of water as described by the TIP4PQ/2005 model

(2009) E. G. Noya et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum contributions in the ice phases: The path to a new empirical model for water—TIP4PQ/2005

(2009) Carl McBride et al.   JOURNAL OF CHEMICAL PHYSICS

The phase diagram of water at negative pressures: Virtual ices

(2009) M. M. Conde 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

Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima

(2009) Helena L. Pi et al.   MOLECULAR PHYSICS

What ice can teach us about water interactions: a critical comparison of the performance of different water models

(2008) C. Vega et al.   FARADAY DISCUSSIONS

An efficient ring polymer contraction scheme for imaginary time path integral simulations

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

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS

Quantum Effects Strongly Influence the Surface Premelting of Ice

(2007) Francesco Paesani et al.   Journal of Physical Chemistry C