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 )
MAY 10, 2024 Journal Article Influence of concentration gradients on electroconvection at a cation-exchange membrane surface ( Read More )
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 )
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 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( 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 )
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 Role of structural defects in mediating disordering processes at irradiated epitaxial Fe3O4/Cr2O3 interfaces ( Read More )
FEBRUARY 15, 2024 Journal Article Electric-Field-Induced Assembly of an Ionic Liquid-Water Interphase Enables Efficient Heavy Metal Electrosorption ( Read More )
FEBRUARY 15, 2024 Journal Article Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory ( Read More )
FEBRUARY 15, 2024 Journal Article Interfacial bond characterization of epoxy adhesives to aluminum alloy and carbon fiber-reinforced polyamide by vibrational spectroscopy ( Read More )
FEBRUARY 15, 2024 Journal Article A Perspective on Sustainable Computational Chemistry Software Development and Integration ( Read More )
FEBRUARY 15, 2024 Journal Article Evaluating Uncertainty-Based Active Learning for Accelerating the Generalization of Molecular Property Prediction ( Read More )