Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer
Published 2023 View Full Article
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Title
Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer
Authors
Keywords
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Journal
Nature Communications
Volume 14, Issue 1, Pages -
Publisher
Springer Science and Business Media LLC
Online
2023-10-31
DOI
10.1038/s41467-023-42366-4
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- (2022) Hugues Arcis et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2021) Bogdan Dereka et al. SCIENCE
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- (2020) Kousuke Nakano et al. JOURNAL OF CHEMICAL PHYSICS
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- (2020) Santanu Roy et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations
- (2020) William B. Carpenter et al. JOURNAL OF CHEMICAL PHYSICS
- Hydrated Excess Protons in Acetonitrile/Water Mixtures: Solvation Species and Ultrafast Proton Motions
- (2019) Achintya Kundu et al. Journal of Physical Chemistry Letters
- Decoding the spectroscopic features and time scales of aqueous proton defects
- (2018) Joseph A. Napoli et al. JOURNAL OF CHEMICAL PHYSICS
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- (2018) Giovanni Rillo et al. JOURNAL OF CHEMICAL PHYSICS
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- (2018) Joseph A. Fournier et al. Nature Chemistry
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- (2018) Joseph P. Heindel et al. Journal of Chemical Theory and Computation
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- (2017) Clyde A. Daly et al. Journal of Physical Chemistry Letters
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- (2017) Fabian Dahms et al. SCIENCE
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- (2016) Timothy J. H. Hele MOLECULAR PHYSICS
- Geminal embedding scheme for optimal atomic basis set construction in correlated calculations
- (2015) S. Sorella et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum Monte Carlo Study of the Protonated Water Dimer
- (2014) Mario Dagrada et al. Journal of Chemical Theory and Computation
- Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation
- (2014) Guglielmo Mazzola et al. Nature Communications
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- (2013) Nadja Heine et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The Curious Case of the Hydrated Proton
- (2011) Chris Knight et al. ACCOUNTS OF CHEMICAL RESEARCH
- Free energy methods in coupled electron ion Monte Carlo
- (2011) Elisa Liberatore et al. MOLECULAR PHYSICS
- Infrared photodissociation spectroscopy of H+(H2O)6·Mm (M = Ne, Ar, Kr, Xe, H2, N2, and CH4): messenger-dependent balance between H3O+ and H5O2+ core isomers
- (2011) Kenta Mizuse et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Efficient stochastic thermostatting of path integral molecular dynamics
- (2010) Michele Ceriotti et al. JOURNAL OF CHEMICAL PHYSICS
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- (2010) Evgenii S. Stoyanov et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations
- (2010) M. A. Morales et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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- (2009) Mariapia Marchi et al. JOURNAL OF CHEMICAL PHYSICS
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- (2008) Omer Markovitch et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Stable Liquid Hydrogen at High Pressure by a NovelAb InitioMolecular-Dynamics Calculation
- (2008) Claudio Attaccalite et al. PHYSICAL REVIEW LETTERS
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