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July 2012 |
Hydroxide and hydronium ion adsorption — A survey
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June 2010 |
The surface of neat water is basic
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January 2009 |
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February 2020 |
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January 1983 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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Hydroxide anion at the air–water interface
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The nature of the hydrated excess proton in water
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February 1999 |
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
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April 2016 |
New generalized gradient approximation functionals
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January 2000 |
Quantifying accumulation or exclusion of H+, HO−, and Hofmeister salt ions near interfaces
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Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional
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December 2020 |
Anomalous H+ and D+ conductance in H2O–D2O mixtures
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August 1990 |
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
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June 2016 |
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
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May 2019 |
On the recombination of hydronium and hydroxide ions in water
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December 2011 |
Prototropic charge migration in water. Part 1.—Rate constants in light and heavy water and in salt solution from oxygen-17 spin relaxation
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January 1983 |
Energiebänder der tunnelnden Überschuß-Protonen in flüssigen Säuren. Eine IR-spektroskopische Untersuchung der Natur der Gruppierungen H 5 O 2 +
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April 1968 |
Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water
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August 2008 |
Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport
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November 2015 |
Analysis of Correlated Dynamics in the Grotthuss Mechanism of Proton Diffusion
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June 2019 |
Ab initio theory and modeling of water
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September 2017 |
Proton transfer through the water gossamer
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July 2013 |
Bronsted basicity of the air-water interface
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October 2012 |
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
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August 2014 |
Quantum nature of the hydrogen bond
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April 2011 |
Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
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September 2009 |
An explanation for the charge on water’s surface
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January 2009 |
On the connection between proton transport, structural diffusion, and reorientation of the hydrated hydroxide ion as a function of temperature
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August 2011 |
Proton Transfer in Concentrated Aqueous Hydroxide Visualized Using Ultrafast Infrared Spectroscopy
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April 2011 |
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
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April 2018 |
Self-interaction error overbinds water clusters but cancels in structural energy differences
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May 2020 |
Hydrogen bonding at the water surface revealed by isotopic dilution spectroscopy
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June 2011 |
Structure and Dynamics of OH - (aq)
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February 2006 |
Self-dissociation and protonic charge transport in water and
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October 1958 |
Strongly Constrained and Appropriately Normed Semilocal Density Functional
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July 2015 |
Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions
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July 2009 |
Why Are Water−Hydrophobic Interfaces Charged?
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March 2008 |
Accurate and Numerically Efficient r 2 SCAN Meta-Generalized Gradient Approximation
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September 2020 |
Hydrogen-bond kinetics in liquid water
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January 1996 |
Ultrafast 2D IR spectroscopy of the excess proton in liquid water
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October 2015 |
An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport †
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January 2008 |
An analysis of hydrated proton diffusion in ab initio molecular dynamics
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January 2015 |
Density-functional exchange-energy approximation with correct asymptotic behavior
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September 1988 |
Density, structure, and dynamics of water: The effect of van der Waals interactions
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January 2011 |
Et tu, Grotthuss! and other unfinished stories
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August 2006 |
Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air–Water Interface
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September 2015 |
Chance and design—Proton transfer in water, channels and bioenergetic proteins
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August 2006 |
Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited
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July 2005 |
Solvated excess protons in water: quantum effects on the hydration structure
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February 2000 |
Broadband 2D IR spectroscopy reveals dominant asymmetric H5O2+ proton hydration structures in acid solutions
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July 2018 |
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
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March 2018 |
Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network
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October 2005 |
Ab initio simulations of water and water ions
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June 1994 |
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January 1996 |
A unified formulation of the constant temperature molecular dynamics methods
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July 1984 |
Stabilization of Hydroxide Ions at the Interface of a Hydrophobic Monolayer on Water via Reduced Proton Transfer
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October 2020 |
The Mechanism of the Hydrogen Ion Conduction in Liquid Light and Heavy Water Derived from the Temperature Dependence of Their Limiting Conductivities
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December 2010 |
Nuclear Magnetic Resonance Study of the Proton Transfer in Water
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February 1961 |
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
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June 2002 |
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
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August 1992 |
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
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September 2006 |
Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
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April 2010 |
Is the liquid water surface basic or acidic? Macroscopic vs. molecular-scale investigations
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June 2008 |
Resolving the Structural Debate for the Hydrated Excess Proton in Water
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November 2021 |
First-principles study of the infrared spectrum in liquid water from a systematically improved description of H-bond network
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May 2019 |
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
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July 1995 |
Solvation of hydroxyl ions in water
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September 2003 |
Reorientation and Allied Dynamics in Water and Aqueous Solutions
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May 2011 |
Protons and Hydroxide Ions in Aqueous Systems
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April 2016 |
Structure and charging of hydrophobic material/water interfaces studied by phase-sensitive sum-frequency vibrational spectroscopy
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August 2009 |
Decoding the spectroscopic features and time scales of aqueous proton defects
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June 2018 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
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January 2015 |
Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory
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February 2016 |
Toward a Unified Picture of the Water Self-Ions at the Air–Water Interface: A Density Functional Theory Perspective
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May 2014 |
The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water
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May 2021 |
Nuclear quantum effects on the quasiparticle properties of the chloride anion aqueous solution within the GW approximation
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July 2021 |
Competing quantum effects in the dynamics of a flexible water model
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July 2009 |
Correlated dynamics in aqueous proton diffusion
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January 2018 |
Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion
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June 2017 |
Rationale for mixing exact exchange with density functional approximations
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December 1996 |
Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water
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March 2016 |
Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals
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July 2015 |
Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions
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September 2005 |
Derivation of a Generalized Gradient Approximation: The PW91 Density Functional
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January 1998 |
Water surface is acidic
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April 2007 |
Picosecond Proton Transfer Kinetics in Water Revealed with Ultrafast IR Spectroscopy
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February 2018 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |
Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations
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May 2019 |
Nuclear quantum effects and hydrogen bond fluctuations in water
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September 2013 |
Perspective: How good is DFT for water?
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April 2016 |