Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2–6, and several hexamer local minima at the CCSD(T) level of theory

A Critical Assessment of Two-Body and Three-Body Interactions in Water

(2013) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

(2013) Evangelos Miliordos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and Theoretical Investigations of the Dissociation Energy (D0) and Dynamics of the Water Trimer, (H2O)3

(2013) Lee C. Ch’ng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

IR Spectra of the Water Hexamer: Theory, with Inclusion of the Monomer Bend Overtone, and Experiment Are in Agreement

(2013) Yimin Wang et al.   Journal of Physical Chemistry Letters

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

(2012) C. J. Tainter et al.   JOURNAL OF CHEMICAL PHYSICS

CCSDTQ Optimized Geometry of Water Dimer

(2012) Joseph R. Lane   Journal of Chemical Theory and Computation

Water Tetramer, Pentamer, and Hexamer in Inert Matrices

(2012) J. Ceponkus et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in the Water Dimer

(2012) Lee C. Ch’ng 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

Energetic and fragmentation stability of water clusters (H2O)n, n=2–30

(2011) Xiaojie Liu et al.   CHEMICAL PHYSICS LETTERS

Widening of the hydrogen bonded OH-streching bands due to the wagging and OO-stretching modes in H2O·H2O

(2011) Anna L. Garden et al.   CHEMICAL PHYSICS LETTERS

Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field

(2011) Jian Liu 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

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

The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters

(2011) Berhane Temelso et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the Two-Body:Many-Body QM:QM Fragmentation Method to (H2O)n,n= 3–10

(2011) Desiree M. Bates et al.   Journal of Chemical Theory and Computation

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

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

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Structure and vibrational spectra of small water clusters from first principles simulations

(2010) Dongdong Kang et al.   JOURNAL OF CHEMICAL PHYSICS

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

Accurate Predictions of Water Cluster Formation, (H2O)n=2−10

(2010) Robert M. Shields et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intermolecular Interaction in Water Hexamer

(2010) Yiming Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

(2010) Soohaeng Yoo et al.   Journal of Physical Chemistry Letters

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2009) Krzysztof Szalewicz et al.   CHEMICAL PHYSICS LETTERS

Direct absorption spectroscopy of water clusters formed in a continuous slit nozzle expansion

(2009) A. Moudens et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

(2009) Joseph R. Lane 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

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

Structural studies of the water tetramer

(2008) Jhon F. Pérez et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Calculated Band Profiles of the OH-Stretching Transitions in Water Dimer

(2008) Anna L. Garden 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