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 )
MARCH 14, 2024 Journal Article Method to derive the infrared complex refractive indices n(?) and k(?) for organic solids from KBr pellet absorption measurements ( Read More )
MARCH 2, 2024 Journal Article Controlling the Phase Transformation of Alumina for Enhanced Stability and Catalytic Properties ( Read More )
FEBRUARY 22, 2024 Journal Article Tailoring p-type Behavior in ZnO Quantum Dots through Enhanced Sol-Gel Synthesis: Mechanistic Insights into Zinc Vacancies ( 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 17, 2024 Journal Article X-ray and Optical circular dichroism as local and global ultrafast chiral probes of [12]helicene racemization ( Read More )
FEBRUARY 16, 2024 Journal Article The Microwave Spectra of the Conformers of n-Butyl Nitrate ( Read More )
FEBRUARY 16, 2024 Journal Article Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction ( Read More )
FEBRUARY 16, 2024 Journal Article Subnanometer Visualization of Spatially Varying Local Field Resonances that Drive Tip-Enhanced Optical Spectroscopy ( Read More )
FEBRUARY 15, 2024 Journal Article Dynamical electron correlation and the chemical bond. II. Recoupled pair bonds in the a4 - states of CH and CF ( 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 Physics-informed machine learning of the correlation functions in bulk fluids ( 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 The Evolution of Solvation Symmetry and Composition in Zn Halide Aqueous Solutions from Dilute to Extreme Concentrations ( Read More )
FEBRUARY 15, 2024 Journal Article A Perspective on Sustainable Computational Chemistry Software Development and Integration ( Read More )
FEBRUARY 15, 2024 Journal Article Exploring NaCl-PuCl3 Molten Salts with Machine Learning Interatomic Potentials and Graph Theory ( Read More )