Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions
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July 2009 |
IR and Raman spectra of liquid water: Theory and interpretation
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June 2008 |
Molecular Mechanism of HCl Acid Ionization in Water: Ab Initio Potential Energy Surfaces and Monte Carlo Simulations
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December 1997 |
Calculated frequencies and intensities associated with coupling of the proton motion with the hydrogen bond stretching vibration in a double minimum potential surface
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January 1973 |
Vibrational Relaxation of the Aqueous Proton in Acetonitrile: Ultrafast Cluster Cooling and Vibrational Predissociation
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July 2016 |
The infrared spectrum of the O⋯H⋯O fragment of H[sub 5]O[sub 2][sup +]: Ab initio classical molecular dynamics and quantum 4D model calculations
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January 2001 |
Time-resolved observation of the Eigen cation in liquid water
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January 2007 |
Vibrational manifestations of strong non-Condon effects in the H3O+·X3 (X = Ar, N2, CH4, H2O) complexes: A possible explanation for the intensity in the “association band” in the vibrational spectrum of water
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January 2012 |
Both Zundel and Eigen Isomers Contribute to the IR Spectrum of the Gas-Phase H 9 O 4 + Cluster
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December 2013 |
Disentangling the Contribution of Multiple Isomers to the Infrared Spectrum of the Protonated Water Heptamer
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June 2015 |
Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton
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April 2009 |
The Structure of the Hydrogen Ion (H aq + ) in Water
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February 2010 |
Deciphering the infrared spectrum of the protonated water pentamer and the hybrid Eigen–Zundel cation
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January 2014 |
Structure Dynamics of the Proton in Liquid Water Probed with Terahertz Time-Domain Spectroscopy
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May 2009 |
Ultrafast 2D IR spectroscopy of the excess proton in liquid water
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October 2015 |
Spectral statistics of instantaneous normal modes in liquids and random matrices
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June 2001 |
An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport †
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January 2008 |
Eigen and Zundel Forms of Small Protonated Water Clusters: Structures and Infrared Spectra
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October 2007 |
Unraveling Anharmonic Effects in the Vibrational Predissociation Spectra of H 5 O 2 + and Its Deuterated Analogues
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June 2011 |
Water vibrations have strongly mixed intra- and intermolecular character
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September 2013 |
The nature of the hydrated excess proton in water
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February 1999 |
An analysis of hydrated proton diffusion in ab initio molecular dynamics
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January 2015 |
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
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April 2016 |
Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals
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June 2005 |
A THz/FTIR fingerprint of the solvated proton: evidence for Eigen structure and Zundel dynamics
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January 2015 |
A theoretical study of vibrational mode coupling in H5O2+
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October 2003 |
A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases
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September 2010 |
Flexible simple point-charge water model with improved liquid-state properties
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January 2006 |
Spectral Signatures of Hydrated Proton Vibrations in Water Clusters
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June 2005 |
The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water
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November 2014 |
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 |
Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H + (H 2 O) n =2–28 Clusters
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July 2015 |
The Curious Case of the Hydrated Proton
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August 2011 |
The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis
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January 2002 |
Gas-Phase Infrared Spectrum of the Protonated Water Dimer
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February 2003 |
Infrared Spectra of HCl(H 2 O) n Clusters from Semiempirical Born–Oppenheimer Molecular Dynamics Simulations
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November 2014 |
Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis. Part I: ELEMENTARY PROCESSES
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January 1964 |
Ultrafast Vibrational and Structural Dynamics of the Proton in Liquid Water
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April 2006 |
A molecular dynamics method for simulations in the canonical ensemble
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June 1984 |
The Hydrated Excess Proton in the Zundel Cation H 5 O 2 + : The Role of Ultrafast Solvent Fluctuations
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July 2016 |
Proton transfer through the water gossamer
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July 2013 |
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
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September 2006 |
Vibrational Analysis of the H 5 O 2 + Infrared Spectrum Using Molecular and Driven Molecular Dynamics †
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March 2006 |
An adiabatic dynamical simulation study of the Zundel polarization of strongly H‐bonded complexes in solution
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July 1992 |
Multistate Empirical Valence Bond Model for Proton Transport in Water
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July 1998 |
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 |
Apparent Stoichiometry of Water in Proton Hydration and Proton Dehydration Reactions in CH 3 CN/H 2 O Solutions
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April 2011 |
Protons and Hydroxide Ions in Aqueous Systems
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April 2016 |
Fundamental Excitations of the Shared Proton in the H 3 O 2 - and H 5 O 2 + Complexes
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March 2005 |
The role of the umbrella inversion mode in proton diffusion
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April 2014 |
Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
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September 2007 |
Calculation of the Vibrational Spectra of H 5 O 2 + and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations †
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July 2009 |
Proton Transfer in Concentrated Aqueous Hydroxide Visualized Using Ultrafast Infrared Spectroscopy
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April 2011 |
Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics
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November 2007 |
Transport and spectroscopy of the hydrated proton: A molecular dynamics study
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September 1999 |
Mechanism and Thermodynamics of Ion Selectivity in Aqueous Solutions of 18-Crown-6 Ether: A Molecular Dynamics Study
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July 1995 |
Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster
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May 2014 |
Collective vibrations of water-solvated hydroxide ions investigated with broadband 2DIR spectroscopy
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May 2014 |
Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer
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May 2013 |
The computer simulation of proton transport in water
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November 1999 |
Spectroscopic snapshots of the proton-transfer mechanism in water
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December 2016 |
Gas-Phase Infrared Spectrum of the Protonated Water Dimer: Molecular Dynamics Simulation and Accuracy of the Potential Energy Surface
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journal
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September 2005 |
Infrared Spectrum of the Hydrated Proton in Water
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December 2010 |
Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen–Bonded Networks via Population Correlation Functions
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October 2007 |
Infrared spectroscopy of small protonated water clusters at room temperature: An effective modes analysis
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February 2011 |
Perspective: How good is DFT for water?
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April 2016 |
Anharmonic exciton dynamics and energy dissipation in liquid water from two-dimensional infrared spectroscopy
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September 2016 |
A ‘clusters-in-liquid’ method for calculating infrared spectra identifies the proton-transfer mode in acidic aqueous solutions
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November 2012 |