Molecular O₂ Dimers and Lattice Instability in a Perovskite Electrocatalyst

Machine Learning Potential for Electrochemical Interfaces with Hybrid Representation of Dielectric Response

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Zinc-indium-sulfide favors efficient C - H bond activation by concerted proton-coupled electron transfer

Step-induced double-row pattern of interfacial water on rutile TiO₂(110) under electrochemical conditions

Dflow, a Python framework for constructing cloud-native AI-for-Science workflows

Enhancing catalytic isomerization ability of SAPO-11 by typical acid modification in preparation of green diesel by one-step hydrotreatment of FAME

Stable anchoring of single rhodium atoms by indium in zeolite alkane dehydrogenation catalysts

Photoelectrochemical-driven nitrogen reduction to ammonia by a V_o-SnO₂/TiO₂ composite electrode

Molecular structure impacts of tetrazole derivatives on their diffusion and adsorption behaviors for microvia copper void-free filling

<i>In Situ</i> Spectroscopic Elucidation of the Electrochemical Potential Drop at Polyelectrolytes/Au Interfaces

Accelerating Computation of Acidity Constants and Redox Potentials for Aqueous Organic Redox Flow Batteries by Machine Learning Potential-Based Molecular Dynamics

Machine Learning Molecular Dynamics Shows Anomalous Entropic Effect on Catalysis through Surface Pre-melting of Nanoclusters

pH-dependent formation potential of OH? on Pt(111): Double layer effect on water dissociation

Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis

Physical adsorption of OH<SUP>-</SUP> causes anomalous charging at oxide-water interfaces