The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water

(2020) Paul B. Calio et al.   Journal of Chemical Theory and Computation

Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory

(2020) Santanu Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra

(2020) Chenghan Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions

(2020) Paul B. Calio et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Entropic barriers in the kinetics of aqueous proton transfer

(2019) William B. Carpenter et al.   JOURNAL OF CHEMICAL PHYSICS

Promoting transparency and reproducibility in enhanced molecular simulations

(2019)   NATURE METHODS

Picosecond Proton Transfer Kinetics in Water Revealed with Ultrafast IR Spectroscopy

(2018) William B. Carpenter et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

(2018) Mohan Chen et al.   Nature Chemistry

Broadband 2D IR spectroscopy reveals dominant asymmetric H5O2+ proton hydration structures in acid solutions

(2018) Joseph A. Fournier et al.   Nature Chemistry

Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data

(2017) Andrew D. White et al.   JOURNAL OF CHEMICAL PHYSICS

Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

(2017) Chen Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

(2017) Ondrej Marsalek et al.   Journal of Physical Chemistry Letters

Decomposition of the Experimental Raman and Infrared Spectra of Acidic Water into Proton, Special Pair, and Counterion Contributions

(2017) Clyde A. Daly et al.   Journal of Physical Chemistry Letters

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

Protons and Hydroxide Ions in Aqueous Systems

(2016) Noam Agmon et al.   CHEMICAL REVIEWS

Simulation of Proton Transport in Proton Exchange Membranes with Reactive Molecular Dynamics

(2016) C. Arntsen et al.   Fuel Cells

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

(2016) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effects in H+ and OH– Diffusion along Confined Water Wires

(2016) Mariana Rossi et al.   Journal of Physical Chemistry Letters

An analysis of hydrated proton diffusion in ab initio molecular dynamics

(2015) Ying-Lung Steve Tse et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast 2D IR spectroscopy of the excess proton in liquid water

(2015) M. Thamer et al.   SCIENCE

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

(2014) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water

(2014) Federico Giberti et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Proton transfer through the water gossamer

(2013) Ali Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Proton Conduction in Exchange Membranes across Multiple Length Scales

(2012) Ryan Jorn et al.   ACCOUNTS OF CHEMICAL RESEARCH

The Curious Case of the Hydrated Proton

(2011) Chris Knight et al.   ACCOUNTS OF CHEMICAL RESEARCH

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton

(2009) Jessica M. J. Swanson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study

(2009) Timothy C. Berkelbach et al.   PHYSICAL REVIEW LETTERS

Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water

(2008) Omer Markovitch et al.   JOURNAL OF PHYSICAL CHEMISTRY B