Fermi resonance in OH-stretch vibrational spectroscopy of liquid water and the water hexamer

Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes

(2018) Sergey V. Krasnoshchekov et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of Intermolecular Coupling on the Vibrational Spectrum of Water

(2018) Sarah M. Matt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

(2017) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

Delocalization and stretch-bend mixing of the HOH bend in liquid water

(2017) William B. Carpenter et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

(2017) Ondrej Marsalek et al.   Journal of Physical Chemistry Letters

The HITRAN2016 molecular spectroscopic database

(2017) I.E. Gordon et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Vibrational Spectroscopy and Dynamics of Water

(2016) Fivos Perakis et al.   CHEMICAL REVIEWS

Communication: Vibrational sum-frequency spectrum of the air-water interface, revisited

(2016) Yicun Ni et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic exciton dynamics and energy dissipation in liquid water from two-dimensional infrared spectroscopy

(2016) Luigi De Marco et al.   JOURNAL OF CHEMICAL PHYSICS

Differences in the Vibrational Dynamics of H2O and D2O: Observation of Symmetric and Antisymmetric Stretching Vibrations in Heavy Water

(2016) Luigi De Marco et al.   Journal of Physical Chemistry Letters

Two-dimensional infrared spectroscopy of neat ice Ih

(2016) Liang Shi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen-bonding and vibrational coupling of water in a hydrophobic hydration shell as observed by Raman-MCR and isotopic dilution spectroscopy

(2016) Mohammed Ahmed et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

IR and SFG vibrational spectroscopy of the water bend in the bulk liquid and at the liquid-vapor interface, respectively

(2015) Yicun Ni et al.   JOURNAL OF CHEMICAL PHYSICS

Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference

(2015) Craig J. Tainter et al.   Journal of Chemical Theory and Computation

Local Mode Approach to OH Stretch Spectra of Benzene–(H2O)n Clusters, n = 2–7

(2015) Daniel P. Tabor et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Strong frequency dependence of vibrational relaxation in bulk and surface water reveals sub-picosecond structural heterogeneity

(2015) Sietse T. van der Post et al.   Nature Communications

Ultrafast Vibrational Dynamics of Water Disentangled by Reverse NonequilibriumAb InitioMolecular Dynamics Simulations

(2015) Yuki Nagata et al.   Physical Review X

Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces

(2014) S. Roy et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast pump-probe and 2DIR anisotropy and temperature-dependent dynamics of liquid water within the E3B model

(2014) Yicun Ni et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces. II. Two-dimensional spectra

(2014) S. Roy et al.   JOURNAL OF CHEMICAL PHYSICS

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

(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

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

Theoretical Study of the Temperature Dependence of the Vibrational Relaxation of the H2O Bend Fundamental in Liquid Water and the Subsequent Distortion of the Hydrogen Bond Network

(2014) Beatriz Miguel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Raman spectrum of isolated water clusters

(2014) Katharina E. Otto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

(2013) S. M. Gruenbaum 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

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

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

Experimental Evidence of Fermi Resonances in Isotopically Dilute Water from Ultrafast Broadband IR Spectroscopy

(2013) Luigi De Marco 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

Water vibrations have strongly mixed intra- and intermolecular character

(2013) Krupa Ramasesha et al.   Nature Chemistry

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

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

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O

(2012) Jonathan Tennyson et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Tracking energy transfer from excited to accepting modes: application to water bend vibrational relaxation

(2012) Rossend Rey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrational Spectroscopy of Water at Interfaces

(2011) J. L. Skinner et al.   ACCOUNTS OF CHEMICAL RESEARCH

Water: A Responsive Small Molecule

(2011) Mary Jane Shultz et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

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

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

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

The vibrational spectrum of the water trimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 11,000 and 90cm−1

(2010) B. Tremblay et al.   CHEMICAL PHYSICS

Temperature dependence of vibrational relaxation of the OH bending excitation in liquid H2O

(2010) Satoshi Ashihara et al.   CHEMICAL PHYSICS LETTERS

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

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

Infrared and Raman line shapes for ice Ih. II. H2O and D2O

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

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

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

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

Ultrafast Energy Transfer from the Intramolecular Bending Vibration to Librations in Liquid Water

(2009) Francesca Ingrosso 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

Anharmonicities and Isotopic Effects in the Vibrational Spectra of X−·H2O, ·HDO, and ·D2O [X = Cl, Br, and I] Binary Complexes†

(2009) Samantha Horvath et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational Spectroscopy and Dynamics of Water Confined inside Reverse Micelles

(2009) Piotr A. Pieniazek et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Infrared Spectroscopy of Ionophore-Model Systems: Hydrated Alkali Metal Ion 18-Crown-6 Ether Complexes

(2009) Jason D. Rodriguez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structures of Thermal, Mass-Selected Water Clusters Probed with Hydrophobic Ion Tags and Infrared Photodissociation Spectroscopy

(2009) James S. Prell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Signatures of coherent vibrational energy transfer in IR and Raman line shapes for liquid water

(2009) Mino Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrational sum-frequency spectroscopy of the liquid/vapor interface for dilute HOD in D2O

(2008) B. M. Auer 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

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

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

Water Simulation Model with Explicit Three-Molecule Interactions

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

Temperature dependence of the two-dimensional infrared spectrum of liquid H2O

(2008) D. Kraemer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA