ZundEig: The Structure of the Proton in Liquid Water from Unsupervised Learning

Do Machine-Learning Atomic Descriptors and Order Parameters Tell the Same Story? The Case of Liquid Water

(2023) Edward Danquah Donkor et al.   Journal of Chemical Theory and Computation

Water Self‐Dissociation is Insensitive to Nanoscale Environments

(2023) Solana Di Pino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer

(2023) Félix Mouhat et al.   Nature Communications

Ephemeral ice-like local environments in classical rigid models of liquid water

(2022) Riccardo Capelli et al.   JOURNAL OF CHEMICAL PHYSICS

High-Dimensional Fluctuations in Liquid Water: Combining Chemical Intuition with Unsupervised Learning

(2022) Adu Offei-Danso et al.   Journal of Chemical Theory and Computation

Hydrogen-Bond Network Promotes Water Splitting on the TiO2 Surface

(2022) Xiaochuan Ma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Automatic topography of high-dimensional data sets by non-parametric Density Peak clustering

(2021) Maria d’Errico et al.   INFORMATION SCIENCES

Infrared and NMR spectroscopic fingerprints of the asymmetric H7+O3 complex in solution

(2021) Eve Kozari et al.   CHEMPHYSCHEM

Unsupervised Learning Methods for Molecular Simulation Data

(2021) Aldo Glielmo et al.   CHEMICAL REVIEWS

Proton-Coupled Defects Impact O–H Bond Dissociation Free Energies on Metal Oxide Surfaces

(2021) Robert E. Warburton et al.   Journal of Physical Chemistry Letters

Resolving the Structural Debate for the Hydrated Excess Proton in Water

(2021) Paul B. Calio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A quantitative paradigm for water-assisted proton transport through proteins and other confined spaces

(2021) Chenghan Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The conformational space of a flexible amino acid at metallic surfaces

(2020) Dmitrii Maksimov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nuclear Quantum Effects Largely Influence Molecular Dissociation and Proton Transfer in Liquid Water under an Electric Field

(2020) Giuseppe Cassone   Journal of Physical Chemistry Letters

Entropic barriers in the kinetics of aqueous proton transfer

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

DScribe: Library of descriptors for machine learning in materials science

(2019) Lauri Himanen et al.   COMPUTER PHYSICS COMMUNICATIONS

Spontaneously Forming Dendritic Voids in Liquid Water Can Host Small Polymers

(2019) Narjes Ansari et al.   Journal of Physical Chemistry Letters

UMAP reveals cryptic population structure and phenotype heterogeneity in large genomic cohorts

(2019) Alex Diaz-Papkovich et al.   PLoS Genetics

Explicit Characterization of the Free-Energy Landscape of a Protein in the Space of All Its Cα Carbons

(2019) Giulia Sormani et al.   Journal of Chemical Theory and Computation

Decoding the spectroscopic features and time scales of aqueous proton defects

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

Computing the Free Energy without Collective Variables

(2018) Alex Rodriguez et al.   Journal of Chemical Theory and Computation

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

Estimating the intrinsic dimension of datasets by a minimal neighborhood information

(2017) Elena Facco et al.   Scientific Reports

The Hydrated Excess Proton in the Zundel Cation H5 O2 + : The Role of Ultrafast Solvent Fluctuations

(2016) Fabian Dahms et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Water at Interfaces

(2016) Olle Björneholm et al.   CHEMICAL REVIEWS

Protons and Hydroxide Ions in Aqueous Systems

(2016) Noam Agmon et al.   CHEMICAL REVIEWS

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

(2016) Piero Gasparotto et al.   Journal of Chemical Theory and Computation

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An analysis of hydrated proton diffusion in ab initio molecular dynamics

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

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2–28 Clusters

(2015) Joseph A. Fournier et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air–Water Interface

(2015) Ying-Lung Steve Tse et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How amide hydrogens exchange in native proteins

(2015) Filip Persson et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2015) M. Thamer et al.   SCIENCE

The role of the umbrella inversion mode in proton diffusion

(2014) Ali A. Hassanali et al.   CHEMICAL PHYSICS LETTERS

Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

(2014) José L. C. Fajín et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Proton Conduction in Water Ices under an Electric Field

(2014) Giuseppe Cassone et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Site-specific vibrational spectral signatures of water molecules in the magic H3O+(H2O)20and Cs+(H2O)20clusters

(2014) Joseph A. Fournier et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster

(2014) J. A. Fournier et al.   SCIENCE

Clustering by fast search and find of density peaks

(2014) A. Rodriguez et al.   SCIENCE

Regulating proton-coupled electron transfer for efficient water splitting by manganese oxides at neutral pH

(2014) Akira Yamaguchi et al.   Nature Communications

Both Zundel and Eigen Isomers Contribute to the IR Spectrum of the Gas-Phase H9O4+ Cluster

(2013) Waldemar Kulig et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Proton transfer through the water gossamer

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

Ab InitioMolecular Dynamics Study of Dissociation of Water under an Electric Field

(2012) A. Marco Saitta et al.   PHYSICAL REVIEW LETTERS

The Curious Case of the Hydrated Proton

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

Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface

(2011) David Raymand et al.   Journal of Physical Chemistry C

On the recombination of hydronium and hydroxide ions in water

(2011) A. Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

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

Topological Hydrogen-Bond Definition to Characterize the Structure and Dynamics of Liquid Water

(2010) Richard H. Henchman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Confinement on Proton-Transfer Reactions in Water Nanopools

(2009) Klaas Jan Tielrooij et al.   CHEMPHYSCHEM

Evidence of a two-state picture for supercooled water and its connections with glassy dynamics

(2009) G. A. Appignanesi et al.   EUROPEAN PHYSICAL JOURNAL E

Mechanisms of proton transfer in proteins: Localized charge transfer versus delocalized soliton transfer

(2009) Alexei A. Stuchebrukhov   PHYSICAL REVIEW E

Structure Dynamics of the Proton in Liquid Water Probed with Terahertz Time-Domain Spectroscopy

(2009) K. J. Tielrooij 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

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

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