Communication: The effect of dispersion corrections on the melting temperature of liquid water

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effects in the Reorientation of Water

(2010) Francesco Paesani et al.   Journal of Physical Chemistry Letters

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

(2009) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field

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

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Properties of Water: Insights from Quantum Simulations†

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

Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory

(2008) I-Chun Lin et al.   CHIMIA

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

(2008) Scott Habershon 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

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

(2008) C Vega et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Quantum Effects Strongly Influence the Surface Premelting of Ice

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