Diffusion Monte Carlo studies of MB-pol (H2O)2−6 and (D2O)2−6 clusters: Structures and binding energies

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

(2016) J. O. Richardson et al.   SCIENCE

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

(2015) Hanchao Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Binding energies from diffusion Monte Carlo for the MB-pol H2O and D2O dimer: A comparison to experimental values

(2015) Joel D. Mallory et al.   JOURNAL OF CHEMICAL PHYSICS

On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water

(2015) Gregory R. Medders et al.   JOURNAL OF CHEMICAL PHYSICS

On the representation of many-body interactions in water

(2015) Gregory R. Medders et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

(2015) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n = 2, 3, 4, 5, 6

(2015) J. Coleman Howard et al.   Journal of Chemical Theory and Computation

Assessing the Performance of the Diffusion Monte Carlo Method As Applied to the Water Monomer, Dimer, and Hexamer

(2015) Joel D. Mallory et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in Small Water and HCl Clusters

(2014) Amit K. Samanta et al.   ACCOUNTS OF CHEMICAL RESEARCH

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

(2014) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Experiment and Theory Elucidate the Multichannel Predissociation Dynamics of the HCl Trimer: Breaking Up Is Hard To Do

(2014) John S. Mancini et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Local-Monomer Calculations of the Intramolecular IR Spectra of the Cage and Prism Isomers of HOD(D2O)5 and HOD and D2O Ice Ih

(2014) Hanchao Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effects of Zero-Point Delocalization on the Vibrational Frequencies of Mixed HCl and Water Clusters

(2014) John S. Mancini et al.   Journal of Physical Chemistry Letters

The curious case of the water hexamer: Cage vs. Prism

(2013) Volodymyr Babin et al.   CHEMICAL PHYSICS LETTERS

Communication: A new ab initio potential energy surface for HCl–H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction

(2013) John S. Mancini et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Evangelos Miliordos et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface

(2013) Patricia Barragán et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Cage versus Prism: Electronic Energies of the Water Hexamer

(2013) Jonathan J. Foley 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

Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer

(2012) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

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

Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

(2012) Volodymyr Babin et al.   Journal of Physical Chemistry Letters

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

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

Communication: Rigorous calculation of dissociation energies (D0) of the water trimer, (H2O)3 and (D2O)3

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

Communication: Quasiclassical trajectory calculations of correlated product-state distributions for the dissociation of (H2O)2 and (D2O)2

(2011) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging

(2011) Blithe E. Rocher-Casterline 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

Solidification of Smallp-H2Clusters at Zero Temperature

(2011) E. Sola et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

A second generation distributed point polarizable water model

(2010) Revati Kumar 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

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion Monte Carlo Approaches for Evaluating Rotationally Excited States of Symmetric Top Molecules: Application to H3O+and D3O+†

(2009) Andrew S. Petit 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

Vibrational ground state properties of H5+ and its isotopomers from diffusion Monte Carlo calculations

(2008) Paulo H. Acioli 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

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

A diffusion Monte Carlo study of small para-hydrogen clusters

(2008) Rafael Guardiola et al.   Open Physics