APRIL 20, 2024 Journal Article Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory ( Read More )
APRIL 20, 2024 Journal Article G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions ( Read More )
APRIL 20, 2024 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( Read More )
APRIL 20, 2024 Journal Article Disposition of Solids from Hydrothermal Liquefaction of Biomass: Current understanding, research gaps, and opportunities ( Read More )
APRIL 20, 2024 Report W-SMART Phase-I Pathway Analysis: Case Study - City of Boston, MA ( Read More )
APRIL 17, 2024 Journal Article Integrated quantum-classical protocol for the realistic description of solvated multinuclear mixed-valence transition-metal complexes and their solvatochromic properties ( Read More )
APRIL 13, 2024 Journal Article Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry ( Read More )
APRIL 5, 2024 Journal Article Molecular Transformation and Metabolic Insights of Microbial Electrolysis Treatment and Valorization of Post-hydrothermal Liquefaction Wastewater ( Read More )
MARCH 30, 2024 Journal Article Development of sulfonated carbon-based solid-acid catalysts derived from biorefinery residues and biomass ash for xylan hydrolysis ( Read More )
MARCH 20, 2024 Journal Article Trade-Offs in Land-Based Carbon Removal Measures under 1.5°C and 2°C Futures ( Read More )
MARCH 15, 2024 Journal Article Acceleration of Graph Neural Network-based Prediction Models in Chemistry via Co-design Optimization on Intelligence Processing Units ( Read More )
FEBRUARY 22, 2024 Journal Article Erratum Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4) [J. Chem. Phys. 156, 244303 (2022)] ( Read More )
FEBRUARY 20, 2024 Journal Article Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model ( Read More )
FEBRUARY 15, 2024 Book Chapter Harness the power of atomistic modeling and deep learning in biofuel separation ( Read More )
FEBRUARY 15, 2024 Journal Article Binding of Radionuclides and Surrogate to 18-Crown-6 Ether by Density Functional Theory ( Read More )
FEBRUARY 15, 2024 Journal Article A selection approach using high-oxygen and pond-mimicking culture conditions increases biomass productivity in the industrially relevant diatom Nitzschia inconspicua str. hildebrandi ( Read More )
FEBRUARY 15, 2024 Journal Article Dairy manure acidogenic fermentation at hyperthermophilic temperature enabled superior activity of thermostable hydrolytic enzymes linked to the genus Caldicoprobacter ( Read More )
FEBRUARY 15, 2024 Journal Article Evaluating Uncertainty-Based Active Learning for Accelerating the Generalization of Molecular Property Prediction ( Read More )
FEBRUARY 15, 2024 Journal Article Roles of Mineral Matter in Biomass Processing to Biofuels ( Read More )