Energy relaxation path of excited free OH vibration at an air/water interface revealed by nonequilibrium ab initio molecular dynamics simulation

Existence of weakly interacting OH bond at air/water interface

(2020) Tatsuya Ishiyama   JOURNAL OF CHEMICAL PHYSICS

Reorientation-induced relaxation of free OH at the air/water interface revealed by ultrafast heterodyne-detected nonlinear spectroscopy

(2020) Ken-ichi Inoue et al.   Nature Communications

Ab initio Modeling of the Vibrational Sum-Frequency Generation Spectrum of Interfacial Water

(2019) Chungwen Liang et al.   Journal of Physical Chemistry Letters

Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces

(2018) Tatsuya Ishiyama et al.   JOURNAL OF CHEMICAL PHYSICS

Mass density fluctuations in quantum and classical descriptions of liquid water

(2017) Mirza Galib et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen bonding and vibrational energy relaxation of interfacial water: A full DFT molecular dynamics simulation

(2017) Jonggu Jeon et al.   JOURNAL OF CHEMICAL PHYSICS

Definition of Free O–H Groups of Water at the Air–Water Interface

(2017) Fujie Tang et al.   Journal of Chemical Theory and Computation

2D H-Bond Network as the Topmost Skin to the Air–Water Interface

(2017) Simone Pezzotti et al.   Journal of Physical Chemistry Letters

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Spectral Diffusion at the Air/Water Interface Revealed by Femtosecond Time-Resolved Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy

(2016) Ken-ichi Inoue et al.   Journal of Physical Chemistry Letters

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

(2016) Daniel G. A. Smith et al.   Journal of Physical Chemistry Letters

Orientational Dynamics of Water at an Extended Hydrophobic Interface

(2016) Shunhao Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular dynamics study of two-dimensional sum frequency generation spectra at vapor/water interface

(2015) Tatsuya Ishiyama et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Tatsuhiko Ohto et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen-Bonding Structure at Zwitterionic Lipid/Water Interface

(2015) Tatsuya Ishiyama et al.   Journal of Physical Chemistry Letters

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

(2015) Yuki Nagata et al.   Physical Review X

Aqueous Heterogeneity at the Air/Water Interface Revealed by 2D-HD-SFG Spectroscopy

(2014) Cho-Shuen Hsieh et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

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

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

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Communication: Ultrafast vibrational dynamics of hydrogen bond network terminated at the air/water interface: A two-dimensional heterodyne-detected vibrational sum frequency generation study

(2013) Prashant Chandra Singh   JOURNAL OF CHEMICAL PHYSICS

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

Mechanism of vibrational energy dissipation of free OH groups at the air-water interface

(2013) C.-S. Hsieh et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Phase-Sensitive Sum-Frequency Spectroscopy

(2012) Y.R. Shen   Annual Review of Physical Chemistry

Gauging the Flexibility of the Active Site in Soybean Lipoxygenase-1 (SLO-1) through an Atom-Centered Density Matrix Propagation (ADMP) Treatment That Facilitates the Sampling of Rare Events

(2012) Prasad Phatak et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Statics and Dynamics of Free and Hydrogen-Bonded OH Groups at the Air/Water Interface

(2012) Ana Vila Verde et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Spectral Diffusion at the Water/Lipid Interface Revealed by Two-Dimensional Fourth-Order Optical Spectroscopy: A Classical Simulation Study

(2011) Yuki Nagata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Adding a dimension to the infrared spectra of interfaces using heterodyne detected 2D sum-frequency generation (HD 2D SFG) spectroscopy

(2011) W. Xiong et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Structural Inhomogeneity of Interfacial Water at Lipid Monolayers Revealed by Surface-Specific Vibrational Pump−Probe Spectroscopy

(2010) Mischa Bonn et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

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

Effect of Surface Charge on the Vibrational Dynamics of Interfacial Water

(2009) Ali Eftekhari-Bafrooei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Characterization of Vibrational Resonances of Water-Vapor Interfaces by Phase-Sensitive Sum-Frequency Spectroscopy

(2008) N. Ji et al.   PHYSICAL REVIEW LETTERS