Resolving the Structural Debate for the Hydrated Excess Proton in Water

Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface

(2021) Chenghan Li et al.   Journal of Chemical Theory and Computation

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

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

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

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

Hydrated Excess Protons in Acetonitrile/Water Mixtures: Solvation Species and Ultrafast Proton Motions

(2019) Achintya Kundu et al.   Journal of Physical Chemistry Letters

Entropic barriers in the kinetics of aqueous proton transfer

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

High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton

(2019) Qi Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

(2018) Han Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Decoding the spectroscopic features and time scales of aqueous proton defects

(2018) Joseph A. Napoli et al.   JOURNAL OF CHEMICAL PHYSICS

Picosecond Proton Transfer Kinetics in Water Revealed with Ultrafast IR Spectroscopy

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

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

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

i-PI 2.0: A universal force engine for advanced molecular simulations

(2018) Venkat Kapil et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

IR spectral assignments for the hydrated excess proton in liquid water

(2017) Rajib Biswas et al.   JOURNAL OF CHEMICAL PHYSICS

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

Large-amplitude transfer motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy

(2017) Fabian Dahms et al.   SCIENCE

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

Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water

(2016) Rajib Biswas 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

An analysis of hydrated proton diffusion in ab initio molecular dynamics

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

Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport

(2015) Rajib Biswas et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Disentangling the Contribution of Multiple Isomers to the Infrared Spectrum of the Protonated Water Heptamer

(2015) Nadja Heine et al.   Journal of Physical Chemistry Letters

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

(2015) M. Thamer et al.   SCIENCE

How to remove the spurious resonances from ring polymer molecular dynamics

(2014) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data

(2014) Andrew D. White et al.   Journal of Chemical Theory and Computation

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

Proton Transport Mechanism of Perfluorosulfonic Acid Membranes

(2014) John Savage et al.   Journal of Physical Chemistry C

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer

(2013) Nadja Heine et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Curious Case of the Hydrated Proton

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

Reorientation and Allied Dynamics in Water and Aqueous Solutions

(2011) Damien Laage et al.   Annual Review of Physical Chemistry

A Refined MS-EVB Model for Proton Transport in Aqueous Environments

(2011) Kyoyeon Park et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Infrared Spectrum of the Hydrated Proton in Water

(2010) Jianqing Xu et al.   Journal of Physical Chemistry Letters

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

An efficient ring polymer contraction scheme for imaginary time path integral simulations

(2008) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport†

(2007) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B