Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion

Chao Zhang, Denis G. Knyazev, Yana A. Vereshaga, +4

Proceedings of the National Academy of Sciences

Hydrophobic InterfacesSurface-to-bulk TransferEngineeringProton-coupled Electron TransferChemistry +21

A general-purpose material property data extraction pipeline from large polymer corpora using natural language processing

Pranav Shetty, Arunkumar Chitteth Rajan, Chris Kuenneth, +5

npj Computational Materials

EngineeringKnowledge ExtractionEntity SummarizationCorpus LinguisticsText Mining +17

Computing the Kirkwood <i>g</i>-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water

Chao Zhang, Jürg Hutter, Michiel Sprik

The Journal of Physical Chemistry Letters

Numerical AnalysisQuantum LiquidElectrohydrodynamicsEngineeringFluid Mechanics +17

Current density and temperature distribution measurement and homogeneity analysis for a large-area proton exchange membrane fuel cell

Tianwei Miao, Chasen Tongsh, Jianan Wang, +10

Energy

Chemical EngineeringElectrical EngineeringEngineeringCurrent DensityTemperature Distribution Measurement +7

Coupling of Surface Chemistry and Electric Double Layer at TiO₂ Electrochemical Interfaces

Chao Zhang, Jürg Hutter, Michiel Sprik

The Journal of Physical Chemistry Letters

Origin of proton affinity to membrane/water interfaces

Ewald Weichselbaum, Maria Österbauer, Denis G. Knyazev, +8

Scientific Reports

Transference Number in Polymer Electrolytes: Mind the Reference-Frame Gap

Yunqi Shao, Harish Gudla, Daniel Brandell, +1

Journal of the American Chemical Society

Modelling electrochemical systems with finite field molecular dynamics

Chao Zhang, Thomas Sayer, Jürg Hutter, +1

Journal of Physics Energy

EngineeringAbstract Physical ChemistryComputational ChemistryChemistryElectronic Structure +15

Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength

Chao Zhang, Simone Raugei, Bob Eisenberg, +1

Journal of Chemical Theory and Computation

EngineeringAmber Force FieldComputational ChemistryChemistryForce Fields +14

Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments

Chao Zhang, Rustam Z. Khaliullin, Daniele Bovi, +2

The Journal of Physical Chemistry Letters

Molecular SpectroscopyEngineeringNatural SciencesSpectroscopyChemical Bond +12