The excess proton at the air-water interface: The role of instantaneous liquid interfaces

Comparing hydroxide and hydronium at the instantaneous air-water interface using polarizable multi-state empirical valence bond models

(2017) Collin D. Wick   Computational and Theoretical Chemistry

Water at Interfaces

(2016) Olle Björneholm et al.   CHEMICAL REVIEWS

Water Determines the Structure and Dynamics of Proteins

(2016) Marie-Claire Bellissent-Funel et al.   CHEMICAL REVIEWS

Protons and Hydroxide Ions in Aqueous Systems

(2016) Noam Agmon et al.   CHEMICAL REVIEWS

Surface tension of ab initio liquid water at the water-air interface

(2016) Yuki Nagata et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: How good is DFT for water?

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

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

(2016) Piero Gasparotto et al.   Journal of Chemical Theory and Computation

Surface Propensities of the Self-Ions of Water

(2016) Chen Bai et al.   ACS Central Science

Hydrated proton and hydroxide charge transfer at the liquid/vapor interface of water

(2015) Marielle Soniat 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

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

Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air–Water Interface

(2015) Ying-Lung Steve Tse et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The role of the umbrella inversion mode in proton diffusion

(2014) Ali A. Hassanali et al.   CHEMICAL PHYSICS LETTERS

Artificial Photosynthesis: Molecular Systems for Catalytic Water Oxidation

(2014) Markus D. Kärkäs et al.   CHEMICAL REVIEWS

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

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

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

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

(2013) Sander Pronk et al.   BIOINFORMATICS

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

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

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic

(2013) David T. Limmer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Proton transfer through the water gossamer

(2013) Ali Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

How intermolecular charge transfer influences the air-water interface

(2012) Collin D. Wick et al.   JOURNAL OF CHEMICAL PHYSICS

Hydronium Behavior at the Air–Water Interface with a Polarizable Multistate Empirical Valence Bond Model

(2012) Collin D. Wick   Journal of Physical Chemistry C

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

Bronsted basicity of the air-water interface

(2012) H. Mishra et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion

(2012) C. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Curious Case of the Hydrated Proton

(2011) Chris Knight et al.   ACCOUNTS OF CHEMICAL RESEARCH

Robust three-body water simulation model

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

The effects of charge transfer on the properties of liquid water

(2011) Alexis J. Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Energetic Origin of Proton Affinity to the Air/Water Interface

(2011) Hideaki Takahashi 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

On the recombination of hydronium and hydroxide ions in water

(2011) A. Hassanali 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

Topological Hydrogen-Bond Definition to Characterize the Structure and Dynamics of Liquid Water

(2010) Richard H. Henchman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Instantaneous Liquid Interfaces

(2010) Adam P. Willard et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Hydroxide anion at the air–water interface

(2009) Christopher J. Mundy et al.   CHEMICAL PHYSICS LETTERS

Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study

(2009) Timothy C. Berkelbach et al.   PHYSICAL REVIEW LETTERS

Is the liquid water surface basic or acidic? Macroscopic vs. molecular-scale investigations

(2008) Poul B. Petersen et al.   CHEMICAL PHYSICS LETTERS

The surface of neat water is basic

(2008) James K. Beattie et al.   FARADAY DISCUSSIONS

Effect of flexibility on surface tension and coexisting densities of water

(2008) Jorge López-Lemus 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

Origin of Slow Relaxation Following Photoexcitation of W7 in Myoglobin and the Dynamics of Its Hydration Layer†

(2008) Tanping Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water

(2008) Omer Markovitch et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport†

(2007) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comment on Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic? by R. Vácha, V. Buch, A. Milet, J. P. Devlin and P. Jungwirth, Phys. Chem. Chem. Phys., 2007,9, 4736

(2007) James K. Beattie   PHYSICAL CHEMISTRY CHEMICAL PHYSICS