MAY 13, 2025 Journal Article Insights into acetic acid binding and ketene formation on anatase TiO2(101) ( Read More )
MAY 13, 2025 Journal Article Collision integrals within the Chapman-Enskog theory for a generalized Lennard-Jones potential ( Read More )
MAY 9, 2025 Journal Article Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multiedge Resonant Inelastic X-ray Scattering ( Read More )
MAY 8, 2025 Journal Article Developing Robust Ceria-Supported Catalysts for Catalytic NO Reduction and CO/Hydrocarbon Oxidation ( Read More )
MAY 8, 2025 Journal Article CAPTURING SURFACE COVERAGE EFFECTS IN HETEROGENEOUS CATALYSIS ( Read More )
MAY 6, 2025 Journal Article Effective Many-body Interactions in Reduced-Dimensionality Spaces Through Neural Network Models ( Read More )
MAY 6, 2025 Journal Article A coarse-grained model of clay colloidal aggregation and consolidation with explicit representation of the electrical double layer ( Read More )
APRIL 30, 2025 Journal Article Uncertainty Quantification for Neural Network Potential Foundation Models ( Read More )
APRIL 23, 2025 Journal Article Unleashed from Constrained Optimization: Quantum Computing for Quantum Chemistry Employing Generator Coordinate Inspired Method ( Read More )
APRIL 23, 2025 Journal Article Capturing many-body correlation effects with quantum and classical computing ( Read More )
APRIL 23, 2025 Journal Article Cooperative Atomically Dispersed Fe-N4 and Sn-Nx Moieties for Durable and More Active Oxygen Electroreduction in Fuel Cells ( Read More )
APRIL 18, 2025 Journal Article Shallow Rate-Redox Potential Scaling in Aqueous Molecular Oxygen Reduction Electrocatalysis Across a Family of Iron Macrocycles ( Read More )
APRIL 18, 2025 Journal Article Elucidating The Impact of Cis-Trans Organic Structure Directing Agent Isomer Ratios on the Aluminum Distribution within SSZ-39 ( Read More )
APRIL 11, 2025 Journal Article Elucidation of the roles of water on the reactivity of surface intermediates in carboxylic acid ketonization on TiO2 ( Read More )
APRIL 11, 2025 Journal Article Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions ( Read More )
APRIL 11, 2025 Journal Article Surface anchoring requirements for vanadia clusters on titanium oxide surfaces and their impact on activity for oxidative dehydrogenation of ethanol ( Read More )
APRIL 8, 2025 Journal Article Pairing a global optimization algorithm with EXAFS to characterize lanthanide structures in solution ( Read More )
APRIL 8, 2025 Journal Article Ultra-stable and poison tolerant oxygen evolution activity enabled by surface In2O3-x(OH)y of Co3In2S2 large single crystals ( Read More )
MARCH 6, 2025 Journal Article Electronic structure simulations in the cloud computing environment ( Read More )
MARCH 6, 2025 Journal Article Cascade CO2 Insertion in Carbanion Ionic Liquids Driven by Structure Rearrangement ( Read More )