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

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

Ab Initio Quantum Approaches to the IR Spectroscopy of Water and Hydrates

(2015) Joel M. Bowman et al.   Journal of Physical Chemistry Letters

Isolating the spectral signature of H3O+ in the smallest droplet of dissociated HCl acid

(2015) John S. Mancini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

A Quantitative View of Charge Transfer in the Hydrogen Bond: The Water Dimer Case

(2014) Enrico Ronca et al.   CHEMPHYSCHEM

How to remove the spurious resonances from ring polymer molecular dynamics

(2014) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase

(2014) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Ab Initio Deconstruction of the Vibrational Relaxation Pathways of Dilute HOD in Ice Ih

(2014) Hanchao Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants

(2013) Jun-Ho Choi et al.   JOURNAL OF CHEMICAL PHYSICS

On-the-fly ab intito calculations of anharmonic vibrational frequencies: Local-monomer theory and application to HCl clusters

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

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

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

Vibrational Analysis of an Ice Ih Model from 0 to 4000 cm–1 Using the Ab Initio WHBB Potential Energy Surface

(2013) Hanchao Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces

(2012) Hanchao Liu 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

Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

(2012) Hannah R. Leverentz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Robust three-body water simulation model

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

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

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

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

Interaction energies of large clusters from many-body expansion

(2011) Urszula Góra et al.   JOURNAL OF CHEMICAL PHYSICS

A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule

(2011) Lorenzo Lodi et al.   JOURNAL OF CHEMICAL PHYSICS

A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water

(2010) Francesco Paesani et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Krzysztof Szalewicz et al.   CHEMICAL PHYSICS LETTERS

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

(2009) Alexander Witt et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum

(2009) Jian Liu 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

Isotope effects in liquid water by infrared spectroscopy. III. H2O and D2O spectra from 6000to0cm−1

(2009) Jean-Joseph Max 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

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

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

(2008) Scott Habershon 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