DECEMBER 30, 2025 Report Energy-efficient, Large-scale Molecular Dynamics Simulations via Hardware- and Algorithm-level Optimization ( Read More )
DECEMBER 30, 2025 Conference Paper Guiding Application Users via Estimation of Computational Resources for Massively Parallel Chemistry Computations ( Read More )
DECEMBER 20, 2025 Journal Article A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits ( Read More )
DECEMBER 20, 2025 Journal Article Confinement-controlled selective CO2 insertion into a dicopper dihydride core: A multiscale mechanistic study ( Read More )
DECEMBER 17, 2025 Journal Article A meta-generalized gradient approximation for the cavity-dependent exchange-correlation interaction in strongly coupled light-matter systems ( Read More )
DECEMBER 13, 2025 Report Tritium Trapping Thermodynamics by Point Defects at Interfacial Fe-Al Phases of the Aluminide Coating ( Read More )
DECEMBER 6, 2025 Report ADEPT: A Pedagogical Framework for Integrating Agentic AI with Deterministic Scientific Workflows ( Read More )
DECEMBER 4, 2025 Journal Article Critical Role of Framework Flexibility and Disorder in Driving High Ionic Conductivity in LiNbOCl4 ( Read More )
NOVEMBER 25, 2025 Journal Article Conformally coated scaffold design using water-tolerant Pr1.8Ba0.2NiO4.1 for protonic ceramic electrochemical cells with 5,000-h electrolysis stability ( Read More )
NOVEMBER 21, 2025 Journal Article The Origin of Improved Performance in Boron-Alloyed Silicon Nanoparticle-Based Anodes for Lithium-Ion Batteries ( Read More )
NOVEMBER 12, 2025 Journal Article Unravelling the dynamics of the maturation protein in MS2 bacteriophage via molecular simulations ( Read More )
OCTOBER 21, 2025 Journal Article A Sobering Examination of the Feasibility of Aqueous Aluminum Batteries ( Read More )
OCTOBER 11, 2025 Report Vibrational Signatures of S Vacancies in monolayer tungsten disulfide ( Read More )
OCTOBER 2, 2025 Journal Article Extending Badger’s Rule. I. The Relationship between Energy and Structure in Hydrogen Bonds ( Read More )
OCTOBER 2, 2025 Journal Article Projector-Based Quantum Embedding Study of Iron Complexes ( Read More )
SEPTEMBER 5, 2025 Journal Article Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights ( Read More )
SEPTEMBER 4, 2025 Journal Article Direct Prelithiation of Silicon-Based Composite Electrodes via Island-like Thermal Evaporation ( Read More )
SEPTEMBER 3, 2025 Journal Article The XPS of Pyridine: A Combined Theoretical and Experimental Analysis ( Read More )
AUGUST 27, 2025 Journal Article Computationally Efficient Models for Aqueous Organic Redox Flow Batteries ( Read More )