Structure and Dynamics of Concentrated Hydrochloric Acid Solutions
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July 2010 |
Potential models for simulations of the solvated proton in water
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October 1998 |
Molecular Dynamics Simulation of Liquid Water: Hybrid Density Functionals †
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March 2006 |
Ultrafast Infrared Vibrational Spectroscopy
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book
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January 2013 |
Structure and dynamics of orientational defects in ice I
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March 2004 |
On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals
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June 2009 |
Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water
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April 1995 |
Quantum effects and the excess proton in water
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November 1997 |
An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport †
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January 2008 |
The nature of the hydrated excess proton in water
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February 1999 |
The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations
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May 2010 |
Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel
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November 2013 |
New generalized gradient approximation functionals
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January 2000 |
Ions in water: The microscopic structure of a concentrated HCl solution
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January 2004 |
Effect of Environment on Hydrogen Bond Dynamics in Liquid Water
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February 1996 |
Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited
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July 2005 |
Accurate description of van der Waals complexes by density functional theory including empirical corrections
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January 2004 |
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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April 2005 |
Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics
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May 2013 |
Empirical potential Monte Carlo simulation of fluid structure
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January 1996 |
On the recombination of hydronium and hydroxide ions in water
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December 2011 |
Hydrogen-bond patterns in liquid water
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November 1973 |
A bond-order analysis of the mechanism for hydrated proton mobility in liquid water
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January 2005 |
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
- Lippert, Gerald; Hutter, Jürg; Parrinello, Michele
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 2
https://doi.org/10.1007/s002140050523
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December 1999 |
Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions
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February 2000 |
Behavior of the Eigen Form of Hydronium at the Air/Water Interface
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June 2011 |
Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water
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August 2008 |
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
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June 2002 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
The Curious Case of the Hydrated Proton
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August 2011 |
A conjecture concerning collective excitations in liquid water
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December 1981 |
Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton
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September 2010 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study
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November 2009 |
Hydrated Excess Protons Can Create Their Own Water Wires
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September 2014 |
Characterization of the Solvation and Transport of the Hydrated Proton in the Perfluorosulfonic Acid Membrane Nafion
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September 2006 |
Proton transfer through the water gossamer
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July 2013 |
Dispersion corrected RPBE studies of liquid water
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August 2014 |
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
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September 2006 |
Communication: The effect of dispersion corrections on the melting temperature of liquid water
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March 2011 |
Canonical sampling through velocity rescaling
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January 2007 |
Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations
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May 2007 |
Multistate Empirical Valence Bond Model for Proton Transport in Water
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July 1998 |
Proton Transport Mechanism of Perfluorosulfonic Acid Membranes
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July 2014 |
A second generation multistate empirical valence bond model for proton transport in aqueous systems
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September 2002 |
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
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July 1995 |
The quantum dynamics of an excess proton in water
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February 1996 |
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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November 2006 |
The role of the umbrella inversion mode in proton diffusion
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April 2014 |
ReaxFF: A Reactive Force Field for Hydrocarbons
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October 2001 |
Pressure and temperature dependence of self-diffusion in water
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January 1978 |
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
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July 2010 |
The statistics of electric field fluctuations in liquid water
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February 2009 |
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
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January 2005 |
The Grotthuss mechanism
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October 1995 |
First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
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March 2011 |
Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface
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April 2011 |
Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
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October 2013 |
Ab initio molecular dynamics using hybrid density functionals
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June 2008 |
Kinetics and Mechanism of Water Cluster Equilibria
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January 2014 |
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 distribution of rings of hydrogen‐bonded molecules in a model of liquid water
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May 1987 |
The computer simulation of proton transport in water
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November 1999 |
Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory
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journal
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September 2011 |
Proton and deuteron mobility in normal and heavy water solutions of electrolytes
- Roberts, Noel K.; Northey, Helen L.
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Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 70, Issue 0
https://doi.org/10.1039/f19747000253
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journal
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January 1974 |
Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces
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January 2013 |
Molecular Dynamics Simulations of Proton Transport in 3M and Nafion Perfluorosulfonic Acid Membranes
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April 2013 |
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range
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February 2013 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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November 1994 |
Indication of a Very Large Proton Diffusion in Ice I h
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July 2008 |
Autoionization in Liquid Water
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journal
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March 2001 |
Tests of the empirical potential structure refinement method and a new method of application to neutron diffraction data on water
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September 2001 |
Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water
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May 2011 |
Multiscale reactive molecular dynamics
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December 2012 |
Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD)
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November 2001 |