JULY 31, 2024 Journal Article Computational tools and algorithms for ion mobility spectrometry-mass spectrometry ( Read More )
JULY 26, 2024 Journal Article Role of Surface Features on the Initial Dissolution of CH3NH3PbI3 Perovskite in Liquid Water: An Ab Initio Molecular Dynamics Study ( Read More )
JULY 26, 2024 Journal Article An Approach to Learn Regulation to Maximize Growth and Entropy Production Rates in Metabolism ( Read More )
JULY 26, 2024 Journal Article Computational and Systems Biology Advances to Enable Bioagent Agnostic Signatures ( Read More )
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JULY 26, 2024 Journal Article Decrease in multiple complement protein levels associated with development of islet autoimmunity and type 1 diabetes ( Read More )
JULY 26, 2024 Journal Article Probabilistic and Maximum Entropy Modeling of Chemical Reaction Systems: Characteristics and Comparisons to Mass Action Kinetic Models ( Read More )
MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
MAY 7, 2024 Conference Paper Expanding the access of wearable silicone wristbands in community-engaged research through best practices in data analysis and integration ( Read More )
APRIL 30, 2024 Conference Paper FASDA: An FPGA-Aided, Scalable and Distributed Accelerator for Range-Limited Molecular Dynamics ( 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 20, 2024 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( 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 11, 2024 Journal Article Genome-Scale Model Development and Genomic Sequencing of the Oleaginous Clade Lipomyces ( Read More )
APRIL 3, 2024 Journal Article PTM-Psi: A Python Package to Facilitate the Computational Investigation of Post-Translational Modification on Protein Structures and Their Impacts on Dynamics and Functions ( 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 )