The water hexamer: Three-body interactions, structures, energetics, and OH-stretch spectroscopy at finite temperature

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

(2012) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Interpretation of IR and Raman Line Shapes for H2O and D2O Ice Ih

(2012) L. Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both

(2012) Yimin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy

(2012) C. Perez et al.   SCIENCE

Vibrational Spectroscopy of Water at Interfaces

(2011) J. L. Skinner et al.   ACCOUNTS OF CHEMICAL RESEARCH

Erratum: “Infrared and Raman line shapes for ice Ih. II. H2O and D2O” [J. Chem. Phys. 133, 244504 (2010)]

(2011) F. Li et al.   JOURNAL OF CHEMICAL PHYSICS

Robust three-body water simulation model

(2011) C. J. Tainter et al.   JOURNAL OF CHEMICAL PHYSICS

Interpretation of the water surface vibrational sum-frequency spectrum

(2011) P. A. Pieniazek et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Structural properties and thermodynamics of water clusters: A Wang–Landau study

(2011) Junqi Yin et al.   JOURNAL OF CHEMICAL PHYSICS

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Surface of Liquid Water: Three-Body Interactions and Vibrational Sum-Frequency Spectroscopy

(2011) Piotr A. Pieniazek et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters

(2010) Yimin Wang et al.   CHEMICAL PHYSICS LETTERS

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters

(2010) F.-F. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

A second generation distributed point polarizable water model

(2010) Revati Kumar et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman line shapes for ice Ih. I. Dilute HOD in H2O and D2O

(2010) F. Li et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman line shapes for ice Ih. II. H2O and D2O

(2010) F. Li et al.   JOURNAL OF CHEMICAL PHYSICS

Structural Studies of the Water Hexamer

(2010) Gina Hincapié et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water

(2009) H. J. Bakker et al.   CHEMICAL REVIEWS

Clusters of classical water models

(2009) Péter T. Kiss et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional, ab initio potential energy and dipole moment surfaces for water

(2009) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures

(2009) Desiree M. Bates et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Isotopic Dilution Study of the Water/Vapor Interface by Phase-Sensitive Sum-Frequency Vibrational Spectroscopy

(2009) Chuan-Shan Tian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vibrational sum-frequency spectroscopy of the liquid/vapor interface for dilute HOD in D2O

(2008) B. M. Auer et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

IR and Raman spectra of liquid water: Theory and interpretation

(2008) B. M. Auer 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

Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers

(2008) Erin E. Dahlke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Water Simulation Model with Explicit Three-Molecule Interactions

(2008) R. Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Vibrational Sum-Frequency Spectroscopy of the Water Liquid/Vapor Interface†

(2008) B. M. Auer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Characterization of Vibrational Resonances of Water-Vapor Interfaces by Phase-Sensitive Sum-Frequency Spectroscopy

(2008) N. Ji et al.   PHYSICAL REVIEW LETTERS

Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers

(2007) Erin E. Dahlke et al.   Journal of Chemical Theory and Computation