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

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

DPA-2: Towards a universal large atomic model for molecular and material simulation

Angstrom-Scale Electrochemistry at Electrodes with Dimensions Commensurable and Smaller than Individual Reacting Species

Toward a molecular understanding of the conductivity of lithium-ion conducting polyanion polymer electrolytes by molecular dynamics simulation

Water effect on the band edges of anatase TiO₂ surfaces: A theoretical study on charge migration across surface heterojunctions and facet-dependent photoactivity

2023 Roadmap on molecular modelling of electrochemical energy materials

Language Learning Motivations among Turkish Learners of Chinese as a Foreign Language: A Survey of Five Universities in Turkey

ChecMatE: A workflow package to automatically generate machine learning potentials and phase diagrams for semiconductor alloys

Understanding the solvation structures of glyme-based electrolytes by machine learning molecular dynamics

Molecular understanding of cation effects on double layers and their significance to CO-CO dimerization

Interstitial carbon atoms enhance both selectivity and activity of rhodium catalysts toward C-C cleavage in direct ethanol fuel cells

Electrochemistry in non-conventional electrolytes

Characterizing surface-confined interfacial water at graphene surface by<i> in</i><i> situ</i> Raman spectroscopy

Molecular insight into the GaP(110)-water interface using machine learning accelerated molecular dynamics

Deciphering the Anomalous Acidic Tendency of Terminal Water at Rutile(110)-Water Interfaces

Electrochemical regulation of the band gap of single layer graphene: from semimetal to semiconductor

Direct observation of the dynamic reconstructed active phase of perovskite LaNiO₃ for the oxygen-evolution reaction

Band Alignment of 2D Material-Water Interfaces

Correlate phonon modes with ion transport <i>via</i> isotope substitution

Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes

Switching of Redox Levels Leads to High Reductive Stability in Water-in-Salt Electrolytes

Enhancing hydrodeoxygenation-isomerization of FAME over M-SAPO-11 in one-step process: Effect of in-situ isomorphic substitution of transition metals and synergy of PtxSny alloy

Constructing the V_o-TiO₂/Ag/TiO₂ Heterojunction for Efficient Photoelectrochemical Nitrogen Reduction to Ammonia

Adjusting oxygen vacancies in perovskite LaCoO3 by electrochemical activation to enhance the hydrogen evolution reaction activity in alkaline condition

Constructing the V-o-TiO2/Ag/TiO2 Heterojunction for Efficient Photoelectrochemical Nitrogen Reduction to Ammonia

Enhanced photocatalytic hydrogen evolution over protonated g-C₃N₄ using NiCoP as a cocatalyst

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

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

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

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

Charge State Dependence of Phase Transition Catalysis of Dynamic Cu Clusters in CO2 Dissociation

Interfacial structures and acidity constants of goethite from first-principles Molecular Dynamics simulations

Substrate strain tunes operando geometric distortion and oxygen reduction activity of CuN2C2 single-atom sites

The energetics of electron and proton transfer to CO2 in aqueous solution

Linear Correlation between Water Adsorption Energies and Volta Potential Differences for Metal/water Interfaces

Modeling electrified metal/water interfaces from ab initio molecular dynamics: Structure and Helmholtz capacitance

Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics

Initial Stages of Oxidation Reactions of Ethylene Carbonate and Fluoroethylene Carbonate on LixCoO2 Surfaces: A DFT Study

Celebrating a Century of Excellence in Chemistry at Xiamen University

On the centenary glory of the spirit of Tan Kah Kee, the Chemistry of Xiamen University ready to set sail for the new 100 years

The Effect of Tuning the Coordination Sphere of Iron Complexes for the Oxygen Reduction Reaction in Acidic Media

Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors

Atomically thin photoanode of InSe/graphene heterostructure

Ultralong-Lifespan Magnesium Batteries Enabled by the Synergetic Manipulation of Oxygen Vacancies and Electronic Conduction

Unravelling the Fast Alkali-Ion Dynamics in Paramagnetic Battery Materials Combined with NMR and Deep-Potential Molecular Dynamics Simulation

Origin of the Adsorption-State-Dependent Photoactivity of Methanol on TiO2(110)

Facilitating the Deprotonation of OH to O through Fe4+-Induced States in Perovskite LaNiO3 Enables a Fast Oxygen Evolution Reaction

Size-Sensitive Dynamic Catalysis of Subnanometer Cu Clusters in CO2 Dissociation

Library Creation of Ultrasmall Multi-metallic Nanoparticles Confined in Mesoporous MFI Zeolites

Atomic Scale Tracking of Single Layer Oxide Formation: Self-Peeling and Phase Transition in Solution

Origin of Asymmetric Electric Double Layers at Electrified Oxide/Electrolyte Interfaces

Recent progress on multiscale modeling of electrochemistry

Hexagonal Nickel as a Highly Durable and Active Catalyst for Hydrogen Evolution

Recent Progress toward Ab Initio Modeling of Electrocatalysis

Effects of Adsorbed OH on Pt(100)/Water Interfacial Structures and Potential

Face-centered cubic structured RuCu hollow urchin-like nanospheres enable remarkable hydrogen evolution catalysis

Surface Acidity and As(V) Complexation of Iron Oxyhydroxides: Insights from First-Principles Molecular Dynamics Simulations

Selectivity Control in Photocatalytic Valorization of Biomass-Derived Platform Compounds by Surface Engineering of Titanium Oxide

Subnanometer Bimetallic Platinum-Zinc Clusters in Zeolites for Propane Dehydrogenation

Filling metal-organic framework mesopores with TiO(2)for CO(2)photoreduction

Computing Surface Acidity Constants of Proton Hopping Groups from Density Functional Theory-Based Molecular Dynamics: Application to the SnO2(110)/H2O Interface

Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface

Electrocatalytic reduction of CO2 in neat and water-containing imidazolium-based ionic liquids

Thermodynamic Investigation of Proton/Electron Interplay on the Pourbaix Diagram at the TiO2/Electrolyte Interface

Deep Potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors

Site-selective electrooxidation of methylarenes to aromatic acetals

Biomimetic micro cell cathode for high performance lithium-sulfur batteries

Stereospecific access to bridged [n.2.1] skeletons through gold-catalyzed tandem reaction of indolyl homopropargyl amides

Covalent Organic Framework for Efficient Two-Photon Absorption

Theoretical study of kinetics of proton coupled electron transfer in photocatalysis

Understanding Catalytic Mechanisms of Alkane Oxychlorination from the Perspective of Energy Levels

Theoretical study of kinetics of proton coupled electron transfer in photocatalysis

Increased activity in the oxygen evolution reaction by Fe4+-induced hole states in perovskite La1-xSrxFeO3

C-H activations of methanol and ethanol and C-C couplings into diols by zinc-indium-sulfide under visible light

Modeling electrochemical interfaces from ab initio molecular dynamics: water adsorption on metal surfaces at potential of zero charge

Electrocatalytic reduction of CO2 to ethylene and ethanol through hydrogen-assisted C-C coupling over fluorine-modified copper

Adsorption-Induced Liquid-to-Solid Phase Transition of Cu Clusters in Catalytic Dissociation of CO2

In Situ Raman Study of CO Electrooxidation on Pt(hkl) Single-Crystal Surfaces in Acidic Solution

Toward a quantitative theoretical method for infrared and Raman spectroscopic studies on single-crystal electrode/liquid interfaces

In Situ Raman Monitoring and Manipulating of Interfacial Hydrogen Spillover by Precise Fabrication of Au/TiO2/Pt Sandwich Structures

Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation

Prediction of the heavy charging current effect on nickel-rich/silicon-graphite power batteries based on adiabatic rate calorimetry measurement

Early Stages of Electrochemical Oxidation of Cu(111) and Polycrystalline Cu Surfaces Revealed by in Situ Raman Spectroscopy

Theory on optimizing the activity of electrocatalytic proton coupled electron transfer reactions

Molecular bilayer graphene

Role of Adsorption Orientation in Surface Plasmon-Driven Coupling Reactions Studied by Tip-Enhanced Raman Spectroscopy

Excavated Rh nanobranches boost ethanol electro-oxidation

Tuning the Electronic Structure of NiO via Li Doping for the Fast Oxygen Evolution Reaction

In situ probing electrified interfacial water structures at atomically flat surfaces

Electric field–induced selective catalysis of single-molecule reaction

In situ Spectroscopic Insight into the Origin of the Enhanced Performance of Bimetallic Nanocatalysts towards the Oxygen Reduction Reaction (ORR)

Binary Pd/amorphous-SrRuO3 hybrid film for high stability and fast activity recovery ethanol oxidation electrocatalysis

First-principles study of alkali-metal intercalation in disordered carbon anode materials

Selective oxidation of propane to propylene in the presence of HCl over C e 0 2 and NiO-modified C e 0 2 nanocrystals

Computational Ag/AgCl Reference Electrode from Density Functional Theory-Based Molecular Dynamics

A new, sustainable visible-light-driven methanol to ethylene glycol (MTEG) process

Cyclic Penta-Twinned Rhodium Nanobranches as Superior Catalysts for Ethanol Electro-oxidation

Lithium Cluster (Li48) Realized by a Defined Cage as Anode in Lithium-Based Batteries

Oxidative Dehydrogenation of Propane to Propylene in the Presence of HCI Catalyzed by CeO2 and NiO-Modified CeO2 Nanocrystals

Uranyl Arsenate Complexes in Aqueous Solution: Insights from First Principles Molecular Dynamics Simulations

Theoretical insight into the vibrational spectra of metal-water interfaces from density functional theory based molecular dynamics

Visible light-driven C-H activation and C-C coupling of methanol into ethylene glycol

Solar energy-driven lignin-first approach to full utilization of lignocellulosic biomass under mild conditions

Molecular Iridium Complexes in Metal-Organic Frameworks Catalyze CO2Hydrogenation via Concerted Proton and Hydride Transfer

Modelling metal electrolyte interfaces from density functional theory based molecular dynamics

Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

Water effect on band alignment of GaP: A theoretical insight into pyridinium catalyzed CO2reduction

Photocatalytic coupling of formaldehyde to ethylene glycol and glycolaldehyde over bismuth vanadate with controllable facets and cocatalysts

The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics

Acidity constants and redox potentials of uranyl ions in hydrothermal solutions

Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics

Density Functional Theory Calculation of the Band Alignment of (101ì0) InxGa1-xN/Water Interfaces

Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional