Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function

Molecular Structure and Dynamics of Water at the Water-Air Interface Studied with Surface-Specific Vibrational Spectroscopy

(2015) Mischa Bonn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Development of single-channel heterodyne-detected sum frequency generation spectroscopy and its application to the water/vapor interface

(2015) Shoichi Yamaguchi   JOURNAL OF CHEMICAL PHYSICS

Water orientation at hydrophobic interfaces

(2015) Simona Strazdaite 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

Beyond Local Group Modes in Vibrational Sum Frequency Generation

(2015) Hilary M. Chase et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution

(2015) Kota Usui et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

(2015) Jan Kessler et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Heterodyne-Detected Achiral and Chiral Vibrational Sum Frequency Generation of Proteins at Air/Water Interface

(2015) Masanari Okuno et al.   Journal of Physical Chemistry C

The surface roughness, but not the water molecular orientation varies with temperature at the water–air interface

(2015) Yuki Nagata et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2015) Yuki Nagata et al.   Physical Review X

Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces

(2014) Tatsuya Ishiyama et al.   CHEMICAL REVIEWS

Analyzing the errors of DFT approximations for compressed water systems

(2014) D. Alfè et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into hydrogen bonding via ice interfaces and isolated water

(2014) Mary Jane Shultz et al.   JOURNAL OF CHEMICAL PHYSICS

Enhanced ordering of water at hydrophobic surfaces

(2014) Simona Strazdaite et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effects in Water: A Multiscale Study

(2014) Sebastian Fritsch et al.   Journal of Chemical Theory and Computation

Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water

(2014) Miguel A. Morales et al.   Journal of Chemical Theory and Computation

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

Simultaneous Spectral and Temporal Analyses of Kinetic Energies in Nonequilibrium Systems: Theory and Application to Vibrational Relaxation of O–D Stretch Mode of HOD in Water

(2014) Jonggu Jeon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular-Level Surface Structure from Nonlinear Vibrational Spectroscopy Combined with Simulations

(2014) Shaun A. Hall et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Toward a Unified Picture of the Water Self-Ions at the Air–Water Interface: A Density Functional Theory Perspective

(2014) Marcel D. Baer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

In Situ and Real-Time SFG Measurements Revealing Organization and Transport of Cholesterol Analogue 6-Ketocholestanol in a Cell Membrane

(2014) Sulan Ma et al.   Journal of Physical Chemistry Letters

Influence of surface polarity on water dynamics at the water/rutile TiO2(110) interface

(2014) Tatsuhiko Ohto et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The electric double layer at a rutile TiO2water interface modelled using density functional theory based molecular dynamics simulation

(2014) J Cheng et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Observation of ice-like water layers at an aqueous protein surface

(2014) Konrad Meister et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure and Dynamics of Interfacial Water Studied by Heterodyne-Detected Vibrational Sum-Frequency Generation

(2013) Satoshi Nihonyanagi et al.   Annual Review of Physical Chemistry

Molecular dance: Water’s collective modes

(2013) Mary Jane Shultz et al.   CHEMICAL PHYSICS LETTERS

Polarizable Site Charge Model at Liquid/Solid Interfaces for Describing Surface Polarity: Application to Structure and Molecular Dynamics of Water/Rutile TiO2(110) Interface

(2013) Hisao Nakamura et al.   Journal of Chemical Theory and Computation

A Surface-Specific Isotope Effect in Mixtures of Light and Heavy Water

(2013) Jian Liu et al.   Journal of Physical Chemistry C

Water Bending Mode at the Water–Vapor Interface Probed by Sum-Frequency Generation Spectroscopy: A Combined Molecular Dynamics Simulation and Experimental Study

(2013) Yuki Nagata et al.   Journal of Physical Chemistry Letters

Influence of organic films on the evaporation and condensation of water in aerosol

(2013) J. F. Davies et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

(2013) Thomas D. Kühne et al.   Nature Communications

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

Simulated Structure and Nonlinear Vibrational Spectra of Water Next to Hydrophobic and Hydrophilic Solid Surfaces

(2012) Sandra Roy et al.   Journal of Physical Chemistry C

Origin of Vibrational Spectroscopic Response at Ice Surface

(2012) Tatsuya Ishiyama et al.   Journal of Physical Chemistry Letters

From Conventional to Phase-Sensitive Vibrational Sum Frequency Generation Spectroscopy: Probing Water Organization at Aqueous Interfaces

(2012) Dominique Verreault et al.   Journal of Physical Chemistry Letters

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations

(2012) Marialore Sulpizi et al.   Journal of Physical Chemistry Letters

Molecular level studies of polymer behaviors at the water interface using sum frequency generation vibrational spectroscopy

(2012) Jeanne M. Hankett et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Molecular dynamics simulations of surface-specific bonding of the hydrogen network of water: A solution to the low sum-frequency spectra

(2012) Tatsuya Ishiyama et al.   PHYSICAL REVIEW B

Nuclear Quantum Effects Affect Bond Orientation of Water at the Water-Vapor Interface

(2012) Yuki Nagata et al.   PHYSICAL REVIEW LETTERS

Comparing the mechanism of water condensation and evaporation in glassy aerosol

(2012) D. L. Bones et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ambiguities in surface nonlinear spectroscopy calculations

(2011) Steven J. Byrnes et al.   CHEMICAL PHYSICS LETTERS

Robust three-body water simulation model

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

Van der Waals effects inab initiowater at ambient and supercritical conditions

(2011) Romain Jonchiere 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

Direct comparison of phase-sensitive vibrational sum frequency generation with maximum entropy method: Case study of water

(2011) Alex G. F. de Beer et al.   JOURNAL OF CHEMICAL PHYSICS

Consistency in the Sum Frequency Generation Intensity and Phase Vibrational Spectra of the Air/Neat Water Interface

(2011) Ran-ran Feng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies

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

Unified Molecular View of the Air/Water Interface Based on Experimental and Theoretical χ(2)Spectra of an Isotopically Diluted Water Surface

(2011) Satoshi Nihonyanagi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Chiral Sum Frequency Generation Spectroscopy for Characterizing Protein Secondary Structures at Interfaces

(2011) Li Fu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Orientation and Charge of Water at the Hydrophobic Oil Droplet–Water Interface

(2011) Robert Vácha et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen bonding at the water surface revealed by isotopic dilution spectroscopy

(2011) Igor V. Stiopkin et al.   NATURE

Ultrafast vibrational energy transfer at the water/air interface revealed by two-dimensional surface vibrational spectroscopy

(2011) Zhen Zhang et al.   Nature Chemistry

Ultrafast Reorientation of Dangling OH Groups at the Air-Water Interface Using Femtosecond Vibrational Spectroscopy

(2011) Cho-Shuen Hsieh et al.   PHYSICAL REVIEW LETTERS

Gas uptake and chemical aging of semisolid organic aerosol particles

(2011) M. Shiraiwa et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics

(2010) Jian Sun et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics

(2010) Jun Cheng et al.   Journal of Chemical Theory and Computation

Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets

(2010) Aneta Buczek et al.   JOURNAL OF MOLECULAR MODELING

Interface Water on TiO2 Anatase (101) and (001) Surfaces: First-Principles Study with TiO2 Slabs Dipped in Bulk Water

(2010) Masato Sumita et al.   Journal of Physical Chemistry C

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

(2010) Thomas D. Kühne et al.   Journal of Physical Chemistry Letters

Vibrational Sum-Frequency Generation Spectroscopy at the Water/Lipid Interface: Molecular Dynamics Simulation Study

(2010) Yuki Nagata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interfacial Water Structure Associated with Phospholipid Membranes Studied by Phase-Sensitive Vibrational Sum Frequency Generation Spectroscopy

(2010) Xiangke Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure and dynamics of liquid water on rutileTiO2(110)

(2010) Li-Min Liu et al.   PHYSICAL REVIEW 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

Hydrogen bonding strength of interfacial water determined with surface sum-frequency generation

(2009) Maria Sovago et al.   CHEMICAL PHYSICS LETTERS

Analysis of anisotropic local field in sum frequency generation spectroscopy with the charge response kernel water model

(2009) Tatsuya Ishiyama 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

Direct evidence for orientational flip-flop of water molecules at charged interfaces: A heterodyne-detected vibrational sum frequency generation study

(2009)   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

Toward a Simple Molecular Understanding of Sum Frequency Generation at Air−Water Interfaces†

(2009) Joyce Noah-Vanhoucke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Vibrational Spectroscopic Response of Intermolecular Orientational Correlation at the Water Surface

(2009) Tatsuya Ishiyama et al.   Journal of Physical Chemistry C

Isotopic Dilution Study of the Water/Vapor Interface by Phase-Sensitive Sum-Frequency Vibrational Spectroscopy

(2009) Chuan-Shan Tian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Properties of metal–water interfaces studied from first principles

(2009) Sebastian Schnur et al.   NEW JOURNAL OF PHYSICS

Structure and charging of hydrophobic material/water interfaces studied by phase-sensitive sum-frequency vibrational spectroscopy

(2009) C. S. Tian et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion: From an Interior to a Surface-Located Excess Electron via a Delocalized State

(2008) Tomaso Frigato 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

Vibrational Sum-Frequency Spectroscopy of the Water Liquid/Vapor Interface†

(2008) B. M. Auer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structures and Charging of α-Alumina (0001)/Water Interfaces Studied by Sum-Frequency Vibrational Spectroscopy

(2008) Luning Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY