Resolving the odd-even oscillation of water dissociation at rutile TiO2(110)-water interface by machine learning accelerated molecular dynamics

Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics (vol 157, 094702, 2022)

Predicting Capacity Fading Behaviors of Lithium Ion Batteries: An Electrochemical Protocol-Integrated Digital-Twin Solution

Combining NMR and molecular dynamics simulations for revealing the alkali-ion transport in solid-state battery materials

Aligning Electronic Energy Levels in Pyridine-Assisted CO2 Activation at the GaP(110)/Water Interface Using Ab Initio Molecular Dynamics

Unraveling the origin of reductive stability of super-concentrated electrolytes from first principles and unsupervised machine learning

Accelerated interfacial proton transfer for promoting electrocatalytic activity

Automated workflow for computation of redox potentials, acidity constants, and solvation free energies accelerated by machine learning

Identification of a quasi-liquid phase at solid-liquid interface

Oxygen Vacancy-Mediated Selective C-N Coupling toward Electrocatalytic Urea Synthesis

A machine learning protocol for revealing ion transport mechanisms from dynamic NMR shifts in paramagnetic battery materials

Sieving carbons promise practical anodes with extensible low-potential plateaus for sodium batteries

Iridium boosts the selectivity and stability of cobalt catalysts for syngas to liquid fuels

Size-dependent phase transitions boost catalytic activity of sub-nanometer gold clusters

Structural dynamics of Ru clusters during nitrogen dissociation in ammonia synthesis

Non-contact biomimetic mechanism for selective hydrogenation of nitroaromatics on heterogeneous metal nanocatalysts

Atomically isolated Pd sites within Pd-S nanocrystals enable trifunctional catalysis for direct, electrocatalytic and photocatalytic syntheses of H2O2

Unraveling molecular structures and ion effects of electric double layers at metal water interfaces

Correlating the electronic structure of perovskite La1-xSrxCoO3 with activity for the oxygen evolution reaction: The critical role of Co 3d hole state

Thermodynamic Conditions for the Nernstian Response of the Flat Band Potential of the Metal Oxide Semiconductor: A Theoretical Study

Photoelectrocatalytic nitrogen fixation with Vo-BiOBr/TiO2 heterostructured photoelectrode as photocatalyst

Water-In-Salt Environment Reduces the Overpotential for Reductionof CO(2)to CO2-in Ionic Liquid/Water Mixtures

Tuning the Spin State of Co3+by Crystal Facet Engineering for Enhancing the Oxygen Evolution Reaction Activity

Theoretical investigation on water adsorption conformations at aqueous anatase TiO2/water interfaces