Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis. Part I: ELEMENTARY PROCESSES
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journal
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January 1964 |
Hydrogen Bonds with Large Proton Polarizability and Proton Transfer Processes in Electrochemistry and Biology
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book
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January 1999 |
Delocalization of Protons in Liquid Water
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journal
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July 2002 |
Dances with hydrogen cations
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journal
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February 2009 |
Spying on the neighbors' pool
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journal
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December 2016 |
Ultrafast 2D IR spectroscopy of the excess proton in liquid water
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journal
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October 2015 |
Vibrational spectroscopy of the hydrated hydronium cluster ions H 3 O + ⋅(H 2 O) n ( n =1, 2, 3)
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journal
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December 1989 |
Infrared Spectra of H + (H 2 O) 5 - 8 Clusters: Evidence for Symmetric Proton Hydration
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journal
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February 2000 |
Gas-Phase Infrared Spectrum of the Protonated Water Dimer
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journal
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February 2003 |
Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages
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May 2004 |
Infrared Signature of Structures Associated with the H+(H2O)n (n = 6 to 27) Clusters
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journal
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May 2004 |
Spectral Signatures of Hydrated Proton Vibrations in Water Clusters
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journal
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June 2005 |
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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journal
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August 2011 |
Infrared spectroscopic studies on hydrogen-bonded water networks in gas phase clusters
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journal
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June 2013 |
Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster
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journal
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May 2014 |
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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journal
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July 2015 |
Spectroscopic snapshots of the proton-transfer mechanism in water
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journal
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December 2016 |
Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer
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journal
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May 2013 |
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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journal
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August 2018 |
Observation of Slow Eigen-Zundel Interconversion in H+(H2O)6 Clusters upon Isomer-Selective Vibrational Excitation and Buffer Gas Cooling in a Cryogenic Ion Trap
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journal
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March 2023 |
Nuclear quantum effects on the structure and energetics of (H2O)6H+
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Physical Chemistry Chemical Physics, Vol. 7, Issue 11
https://doi.org/10.1039/b501678a
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journal
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January 2005 |
An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations
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journal
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December 1988 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr and HeBr[sub 2] van der Waals dimers
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journal
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January 2001 |
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
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journal
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February 1982 |
MP2 energy evaluation by direct methods
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journal
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December 1988 |
Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer
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journal
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March 1994 |
A random‐walk simulation of the Schrödinger equation: H + 3
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journal
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August 1975 |
Quantum chemistry by random walk. H 2 P , H + 3 D 3 h 1 A ′ 1 , H 2 3 Σ + u , H 4 1 Σ + g , Be 1 S
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journal
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November 1976 |
Quantum Monte Carlo studies of vibrational states in molecules and clusters
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journal
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June 1991 |
Monte Carlo algorithms for expectation values of coordinate operators
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journal
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October 1991 |
Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules
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journal
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March 2022 |
Communication: VSCF/VCI vibrational spectroscopy of H 7 O 3 + and H 9 O 4 + using high-level, many-body potential energy surface and dipole moment surfaces
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journal
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March 2017 |
Guided Diffusion Monte Carlo: A Method for Studying Molecules and Ions That Display Large Amplitude Vibrational Motions
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journal
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November 2020 |
Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy
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journal
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May 2012 |
Deuterated Water Hexamer Observed by Chirped-Pulse Rotational Spectroscopy
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conference
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June 2014 |
Diffusion Monte Carlo studies of MB-pol (H 2 O) 2−6 and (D 2 O) 2−6 clusters: Structures and binding energies
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journal
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August 2016 |
Diffusion Monte Carlo Studies on the Detection of Structural Changes in the Water Hexamer upon Isotopic Substitution
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journal
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July 2020 |
The vibrational predissociation spectra of the H5O2+∙RGn(RG=Ar,Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion
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journal
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June 2005 |
Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation
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journal
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February 2004 |
The anharmonic force field of ethylene, C 2 H 4 , by means of accurate ab initio calculations
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journal
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August 1995 |
How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments
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journal
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January 2021 |
Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2)
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journal
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May 2021 |
Disentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds
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journal
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August 2019 |
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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journal
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January 2012 |