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

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

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Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential

(2011) Eugene Kamarchik 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

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Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters

(2010) D. Bégué et al.   JOURNAL OF CHEMICAL PHYSICS

A second generation distributed point polarizable water model

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

Quantum Vibrational Analysis of Hydrated Ions Using an ab Initio Potential

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Statistical mechanics of sum frequency generation spectroscopy for the liquid–vapor interface of dilute aqueous salt solutions

(2009) Joyce Noah-Vanhoucke et al.   CHEMICAL PHYSICS LETTERS

Water: Hydrogen bonding and vibrational spectroscopy, in the bulk liquid and at the liquid/vapor interface

(2009) B.M. Auer et al.   CHEMICAL PHYSICS LETTERS

Towards the complete understanding of water by a first-principles computational approach

(2009) Krzysztof Szalewicz et al.   CHEMICAL PHYSICS LETTERS

The Stark effect in the A1Σ+–X1Σ+(0,0) band of barium monoxide, BaO

(2009) Fang Wang et al.   CHEMICAL PHYSICS LETTERS

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

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

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

(2009) Jeff R. Hammond 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

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

(2009) Alex Shank et al.   JOURNAL OF CHEMICAL PHYSICS

Vibration−Rotation−Tunneling Levels of the Water Dimer from an ab Initio Potential Surface with Flexible Monomers

(2009) Claude Leforestier et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of Overtone O−H Stretching Bands and Intensities of the Water Trimer

(2009) Teemu Salmi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

The Properties of Water: Insights from Quantum Simulations†

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

Identifying the most stable networks in polyhedral water clusters

(2008) Mikhail V. Kirov et al.   CHEMICAL PHYSICS LETTERS

High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs

(2008) T. Tokushima et al.   CHEMICAL PHYSICS LETTERS

Intramolecular vibrational frequencies of water clusters (H2O)n (n=2–5): Anharmonic analyses using potential functions based on the scaled hypersphere search method

(2008) Yu Watanabe et al.   JOURNAL OF CHEMICAL PHYSICS

New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2

(2008) X. Huang et al.   JOURNAL OF CHEMICAL PHYSICS

The vibrational proton potential in bulk liquid water and ice

(2008) C. J. Burnham 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

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces

(2008) Yimin Wang 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

Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer

(2008) Teemu Salmi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer:  Comparison of Different Vibrational Approaches

(2008) Henrik G. Kjaergaard et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS