MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
MAY 10, 2024 Journal Article Complexation of heavy metal cations with imidazolium ionic liquids lowers their reduction energy: implications for electrochemical separations ( Read More )
MAY 2, 2024 Journal Article A multi-collector ICP-MS method for quantification of plutonium, uranium, and americium in hair and nails of occupationally or medically exposed individuals ( Read More )
APRIL 30, 2024 Conference Paper FASDA: An FPGA-Aided, Scalable and Distributed Accelerator for Range-Limited Molecular Dynamics ( Read More )
APRIL 23, 2024 Report Unrealized Critical Lanthanide Extraction from Sea Algae Mining (UNCLE SAM): Domestic production of critical minerals from seawater ( Read More )
APRIL 20, 2024 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( Read More )
APRIL 20, 2024 Journal Article G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions ( Read More )
APRIL 20, 2024 Journal Article Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory ( 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 12, 2024 Journal Article Unraveling the Role of Solvation and Ion Valency on Redox-Mediated Electrosorption through in situ Neutron Reflectometry and Ab initio Molecular Dynamics ( Read More )
APRIL 3, 2024 Report Domain Aware Deep-learning Algorithms Integrated with Scientific-computing Technologies (DADAIST) ( 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 Journal Article ECCE sensitivity studies for single hadron transverse single spin asymmetry measurements ( 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 )