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 In-house synthesized poly(ether ether ketone) ionenes. II. ToF-SIMS spectra in the negative ion mode ( Read More )
APRIL 5, 2024 Journal Article Physics-Informed Gaussian Process Regression for States Estimation and Forecasting in Power Grids ( Read More )
MARCH 20, 2024 Journal Article Earth-system-model evaluation of cloud and precipitation occurrence for supercooled and warm clouds over the Southern Ocean's Macquarie Island ( 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 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 Evaluating Uncertainty-Based Active Learning for Accelerating the Generalization of Molecular Property Prediction ( Read More )
FEBRUARY 15, 2024 Journal Article A Perspective on Sustainable Computational Chemistry Software Development and Integration ( 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 ECCE sensitivity studies for single hadron transverse single spin asymmetry measurements ( Read More )
NOVEMBER 4, 2023 Journal Article An Open-Source Framework for Simulation-based Testing of Buildings Control Strategies ( Read More )
OCTOBER 25, 2023 Journal Article Quantifying the impact of electric fields on the local structure and migration of potassium ions at the orthoclase (001) surface ( Read More )