Flexible simple point-charge water model with improved liquid-state properties
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January 2006 |
Fragment Quantum Mechanical Method for Large-Sized Ion–Water Clusters
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April 2017 |
Gas-Phase Infrared Spectrum of the Protonated Water Dimer
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February 2003 |
Vibrational predissociation spectra and hydrogen-bond topologies of H + (H 2 O) 9–11
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January 2005 |
Spectral Signatures of Hydrated Proton Vibrations in Water Clusters
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June 2005 |
Infrared spectroscopic studies on hydrogen-bonded water networks in gas phase clusters
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June 2013 |
Tracking Hydronium/Water Stretches in Magic H 3 O + (H 2 O) 20 Clusters through High-level Quantum VSCF/VCI Calculations
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January 2020 |
Probing the Ion-Specific Effects at the Water/Air Interface and Water-Mediated Ion Pairing in Sodium Halide Solution with Ab Initio Molecular Dynamics
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October 2018 |
Spectroscopic snapshots of the proton-transfer mechanism in water
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December 2016 |
Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water
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August 2008 |
Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis. Part I: ELEMENTARY PROCESSES
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January 1964 |
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
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March 2011 |
Anharmonic Vibrational Calculations Based on Group-Localized Coordinates: Applications to Internal Water Molecules in Bacteriorhodopsin
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July 2021 |
Ab initio studies of (H2O)20H+ and (H2O)21H+ prismic, fused cubic and dodecahedral clusters: can H3O+ ion remain in cage cavity?
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March 2000 |
Global minima of protonated water clusters
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July 2000 |
Direct vibrational self-consistent field method: Applications to H2O and H2CO
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July 2000 |
On the coupling strength in potential energy surfaces for vibrational calculations
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November 2009 |
An analysis of hydrated proton diffusion in ab initio molecular dynamics
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January 2015 |
Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans -1,3-butadiene
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February 2014 |
Structure of liquid water – a dynamical mixture of tetrahedral and ‘ring-and-chain’ like structures
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January 2017 |
Energy-Based Molecular Fragmentation Methods
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April 2015 |
Interfacial Structures of Acidic and Basic Aqueous Solutions
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October 2008 |
Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages
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May 2004 |
Deciphering the infrared spectrum of the protonated water pentamer and the hybrid Eigen–Zundel cation
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January 2014 |
Reinvestigation of the Infrared Spectrum of the Gas-Phase Protonated Water Tetramer
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April 2017 |
Delocalization of Protons in Liquid Water
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July 2002 |
Stability, Vibrations, and Diffusion of Hydrogen Gas in Clathrate Hydrates: Insights from Ab Initio Calculations on Condensed-Phase Crystalline Structures
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April 2019 |
Spying on the neighbors' pool
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December 2016 |
Infrared Spectra of Protonated Water Clusters, H + (H 2 O) 4 , in Eigen and Zundel Forms Studied by Vibrational Quasi-Degenerate Perturbation Theory
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March 2017 |
A ‘clusters-in-liquid’ method for calculating infrared spectra identifies the proton-transfer mode in acidic aqueous solutions
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November 2012 |
Structural Origin of the Antimagic Number in Protonated Water Clusters H + (H 2 O) n : Spectroscopic Observation of the “Missing” Water Molecule in the Outermost Hydration Shell
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August 2011 |
Permutationally Invariant Potential Energy Surfaces
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April 2018 |
Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6
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journal
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January 2008 |
Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method
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January 2017 |
Infrared Spectra of Ices Ih and Ic in the Range 4000 to 350 cm —1
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March 1964 |
Dances with hydrogen cations
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February 2009 |
Ultrafast Dynamics of Liquid Water: Energy Relaxation and Transfer Processes of the OH Stretch and the HOH Bend
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June 2015 |
Ultrafast 2D IR spectroscopy of the excess proton in liquid water
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October 2015 |
Ab initio vibrational state calculations with a quartic force field: Applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6
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July 2004 |
Site-specific vibrational spectral signatures of water molecules in the magic H 3 O + (H 2 O) 20 and Cs + (H 2 O) 20 clusters
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December 2014 |
Second-order many-body perturbation study of ice Ih
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November 2012 |
Capturing intrinsic site-dependent spectral signatures and lifetimes of isolated OH oscillators in extended water networks
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November 2019 |
Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters
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May 2007 |
The structure and vibrational spectra of proton hydrates: as a simplest stable ion
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July 2009 |
The properties of ion-water clusters. I. The protonated 21-water cluster
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August 2005 |
Infrared Intensities of Liquids XX: The Intensity of the OH Stretching Band of Liquid Water Revisited, and the Best Current Values of the Optical Constants of H 2 O(l) at 25°C between 15,000 and 1 cm −1
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August 1996 |
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 |
Clustering of water on hydrated protons in a supersonic free jet expansion
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December 1974 |
Fragmentation Methods: A Route to Accurate Calculations on Large Systems
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August 2011 |
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 |
Multiresolution potential energy surfaces for vibrational state calculations
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July 2007 |
The nature of the hydrated excess proton in water
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February 1999 |
Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquids
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January 2020 |
Anharmonicity and the Eigen-Zundel Dilemma in the IR Spectrum of the Protonated 21 Water Cluster
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December 2010 |
Benchmark Electronic Structure Calculations for H 3 O + (H 2 O) n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction
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August 2018 |
Proton transfer through the water gossamer
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July 2013 |
Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins
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January 2016 |
Infrared Spectra and Hydrogen-Bonded Network Structures of Large Protonated Water Clusters H+(H2O)n (n=20-200)
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November 2010 |
Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster
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May 2014 |
Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory
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January 2018 |
Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H 9 O 4 + Cation with Two-Color, IR–IR Double-Resonance Photoexcitation: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core
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journal
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October 2018 |
Infrared Signature of Structures Associated with the H+(H2O)n (n = 6 to 27) Clusters
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May 2004 |
Infrared Spectrum of the Hydrated Proton in Water
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journal
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December 2010 |
Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters
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November 2006 |
High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H + (H 2 O) 4 Find a Single Match to Experiment
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August 2017 |