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 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 )
FEBRUARY 15, 2024 Journal Article Binding of Radionuclides and Surrogate to 18-Crown-6 Ether by Density Functional Theory ( 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 ECCE sensitivity studies for single hadron transverse single spin asymmetry measurements ( 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 )
OCTOBER 10, 2023 Report Graman: Graph Network Based Simulator for Forecasting Molecular Polarizability ( Read More )
SEPTEMBER 22, 2023 Report Ab Initio Simulations of Tritium Diffusion in Al2O and Intermetallic Al12(TM)2.34 Aluminide Coating Phases ( Read More )
SEPTEMBER 14, 2023 Journal Article A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions ( Read More )
JULY 11, 2023 Journal Article Behavior of helium cavities in ion-irradiated W-Ni-Fe ductile-phase toughened tungsten ( Read More )
JUNE 30, 2023 Journal Article Ab initio Simulations of Tritium Diffusion in Al-rich Iron Aluminide Coating Phases ( Read More )
JUNE 28, 2023 Journal Article Equation of State for He Bubbles in W and Model of He Bubble Growth and Bursting Near W{100} Surfaces Derived from Molecular Dynamics Simulations ( Read More )
JUNE 23, 2023 Journal Article Disentangling the Confounding Spectroscopy of C1 Molecules: Without Symmetry as a Guide, Everything is Allowed ( Read More )
JUNE 23, 2023 Report First-Principles Study of Tritium Trapping by Point Defects in Fe-Al Aluminide Coating Phases ( Read More )