Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling

The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water

(2021) Christopher Arntsen et al.   JOURNAL OF CHEMICAL PHYSICS

Resolving the Structural Debate for the Hydrated Excess Proton in Water

(2021) Paul B. Calio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance

(2020) Hsin-Yu Ko et al.   Journal of Chemical Theory and Computation

Self-interaction error overbinds water clusters but cancels in structural energy differences

(2020) Kamal Sharkas et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation

(2020) James W. Furness et al.   Journal of Physical Chemistry Letters

Stabilization of Hydroxide Ions at the Interface of a Hydrophobic Monolayer on Water via Reduced Proton Transfer

(2020) Shanshan Yang et al.   PHYSICAL REVIEW LETTERS

Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations

(2019) Rongfeng Yuan et al.   ACS Central Science

Analysis of Correlated Dynamics in the Grotthuss Mechanism of Proton Diffusion

(2019) Sean A. Fischer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments

(2019) Aditya W. Sakti et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Decoding the spectroscopic features and time scales of aqueous proton defects

(2018) Joseph A. Napoli et al.   JOURNAL OF CHEMICAL PHYSICS

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

(2018) Lixin Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

Picosecond Proton Transfer Kinetics in Water Revealed with Ultrafast IR Spectroscopy

(2018) William B. Carpenter et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

(2018) Mohan Chen et al.   Nature Chemistry

Broadband 2D IR spectroscopy reveals dominant asymmetric H5O2+ proton hydration structures in acid solutions

(2018) Joseph A. Fournier et al.   Nature Chemistry

Correlated dynamics in aqueous proton diffusion

(2018) Sean A. Fischer et al.   Chemical Science

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion

(2017) Weiwei Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initio theory and modeling of water

(2017) Mohan Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Protons and Hydroxide Ions in Aqueous Systems

(2016) Noam Agmon et al.   CHEMICAL REVIEWS

Perspective: How good is DFT for water?

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

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

(2016) Ondrej Marsalek 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

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

(2016) Jianwei Sun et al.   Nature Chemistry

An analysis of hydrated proton diffusion in ab initio molecular dynamics

(2015) Ying-Lung Steve Tse et al.   JOURNAL OF CHEMICAL PHYSICS

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

(2015) Giacomo Miceli et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport

(2015) Rajib Biswas et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals

(2015) Alex P. Gaiduk et al.   Journal of Physical Chemistry Letters

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

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Ultrafast 2D IR spectroscopy of the excess proton in liquid water

(2015) M. Thamer et al.   SCIENCE

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio et al.   JOURNAL OF CHEMICAL PHYSICS

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

Nuclear quantum effects and hydrogen bond fluctuations in water

(2013) M. Ceriotti 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

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

(2012) Zhonghua Ma et al.   JOURNAL OF CHEMICAL PHYSICS

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

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Reorientation and Allied Dynamics in Water and Aqueous Solutions

(2011) Damien Laage et al.   Annual Review of Physical Chemistry

On the connection between proton transport, structural diffusion, and reorientation of the hydrated hydroxide ion as a function of temperature

(2011) Zhonghua Ma et al.   CHEMICAL PHYSICS LETTERS

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Proton Transfer in Concentrated Aqueous Hydroxide Visualized Using Ultrafast Infrared Spectroscopy

(2011) Sean T. Roberts et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen bonding at the water surface revealed by isotopic dilution spectroscopy

(2011) Igor V. Stiopkin et al.   NATURE

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

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

Hydroxide and hydronium ion adsorption — A survey

(2010) Ralf Zimmermann et al.   CURRENT OPINION IN COLLOID & INTERFACE SCIENCE

The Mechanism of the Hydrogen Ion Conduction in Liquid Light and Heavy Water Derived from the Temperature Dependence of Their Limiting Conductivities

(2010) J. H. Sluyters et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydroxide anion at the air–water interface

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

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

An explanation for the charge on water’s surface

(2009) Angus Gray-Weale et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions

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

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

Quantifying accumulation or exclusion of H + , HO − , and Hofmeister salt ions near interfaces

(2008) L.M. Pegram et al.   CHEMICAL PHYSICS 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

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

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

Why Are Water−Hydrophobic Interfaces Charged?

(2008) Konstantin N. Kudin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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