Dielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model

Polar nanoregions in water: A study of the dielectric properties of TIP4P/2005, TIP4P/2005f and TTM3F

(2014) D. C. Elton et al.   JOURNAL OF CHEMICAL PHYSICS

Resonant vibrational energy transfer in ice Ih

(2014) L. Shi et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and OH-stretch spectroscopy of low- and high-density amorphous ices

(2014) C. J. Tainter et al.   JOURNAL OF CHEMICAL PHYSICS

Static Dielectric Constant from Simulations Revisited: Fluctuations or External Field?

(2014) Jiří Kolafa et al.   Journal of Chemical Theory and Computation

Cooperative Contributions of the Intermolecular Charge Fluxes and Intramolecular Polarizations in the Far-Infrared Spectral Intensities of Liquid Water

(2014) Hajime Torii   Journal of Chemical Theory and Computation

Concentration Dependence of the Dielectric Permittivity, Structure, and Dynamics of Aqueous NaCl Solutions: Comparison between the Drude Oscillator and Electronic Continuum Models

(2014) Richard Renou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice

(2013) Sho Imoto et al.   JOURNAL OF CHEMICAL PHYSICS

Six-site polarizable model of water based on the classical Drude oscillator

(2013) Wenbo Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Robustness of Frequency, Transition Dipole, and Coupling Maps for Water Vibrational Spectroscopy

(2013) S. M. Gruenbaum et al.   Journal of Chemical Theory and Computation

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

Proton Disorder in Ice Ih and Inhomogeneous Broadening in Two-Dimensional Infrared Spectroscopy

(2013) L. Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Systematic Improvement of a Classical Molecular Model of Water

(2013) Lee-Ping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory

(2013) Mandes Schönherr et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Slow hydrogen-bond switching dynamics at the water surface revealed by theoretical two-dimensional sum-frequency spectroscopy

(2013) Y. Ni et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Fluctuations and Relaxation Dynamics of Liquid Water Revealed by Linear and Nonlinear Spectroscopy

(2012) Takuma Yagasaki et al.   Annual Review of Physical Chemistry

Static dielectric constants and molecular dipole distributions of liquid water and ice-Ih investigated by the PAW-PBE exchange-correlation functional

(2012) Andrew J. Rusnak et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of the hydrogen bonding in ice Ih by first-principles density function methods

(2012) P. Zhang 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

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

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

Hydrogen Bonding and OH-Stretch Spectroscopy in Water: Hexamer (Cage), Liquid Surface, Liquid, and Ice

(2012) C. J. Tainter et al.   Journal of Physical Chemistry Letters

Anomalous Nuclear Quantum Effects in Ice

(2012) B. Pamuk et al.   PHYSICAL REVIEW LETTERS

On the accurate calculation of the dielectric constant from molecular dynamics simulations: The case of SPC/E and SWM4-DP water

(2011) Orsolya Gereben et al.   CHEMICAL PHYSICS LETTERS

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

Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility

(2011) Gabriele Raabe et al.   JOURNAL OF CHEMICAL PHYSICS

A flexible model for water based on TIP4P/2005

(2011) Miguel A. González et al.   JOURNAL OF CHEMICAL PHYSICS

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Intermolecular Electron Density Modulations in Water and Their Effects on the Far-Infrared Spectral Profiles at 6 THz

(2011) Hajime Torii   JOURNAL OF PHYSICAL CHEMISTRY B

A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies

(2011) Taisuke Hasegawa et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The polymorphism of ice: five unresolved questions

(2011) Christoph G. Salzmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simulating water with rigid non-polarizable models: a general perspective

(2011) Carlos Vega et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Far-infrared spectrum of ice Ih: A first-principles study

(2011) G. Profeta et al.   PHYSICAL REVIEW B

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

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

Dielectric Constant of Ices and Water: A Lesson about Water Interactions

(2010) J. L. Aragones et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dielectric Constant of Ice Ih and Ice V: A Computer Simulation Study

(2010) Luis G. MacDowell et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dissecting the THz spectrum of liquid water from first principles via correlations in time and space

(2010) M. Heyden et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

Optical constants of ice from the ultraviolet to the microwave: A revised compilation

(2008) Stephen G. Warren et al.   JOURNAL OF GEOPHYSICAL RESEARCH

Efficient Sampling of Ice Structures by Electrostatic Switching

(2008) Gerrick E. Lindberg et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water Simulation Model with Explicit Three-Molecule Interactions

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

Role of dipolar correlations in the infrared spectra of water and ice

(2008) Wei Chen et al.   PHYSICAL REVIEW B

Erratum: Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network [Phys. Rev. Lett.95, 187401 (2005)]

(2008) Manu Sharma et al.   PHYSICAL REVIEW LETTERS

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS

Quantum Differences between Heavy and Light Water

(2008) A. K. Soper et al.   PHYSICAL REVIEW LETTERS