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Chemistry | Materials Science | Quantum Mechanics Construct exchange-correlation functional via machine learning. September 6, 2023
Computational Chemistry | Materials Science High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach. June 29, 2023
Computational Chemistry | Materials Science General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian. May 19, 2023
Chemistry | Materials Science Oxygen Vacancy Diffusion in Rutile TiO: Insight from Deep Neural Network Potential Simulations. February 22, 2023
Chemistry | Materials Science Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory. February 7, 2023
Chemical Engineering | Computational Chemistry | Materials Science Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials. February 3, 2023
Machine Learning | Quantum Chemistry Deep-learning density functionals for gradient descent optimization. November 18, 2022
Chemistry | Material Science | Physics Exact constraints and appropriate norms in machine-learned exchange-correlation functionals. November 8, 2022
Chemistry | Materials Science | Physics Unveiling two-dimensional magnesium hydride as a hydrogen storage material a generative adversarial network. September 22, 2022
Chemistry | Machine Learning | Materials Science Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2. September 7, 2022
Chemistry | Materials Science Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles. August 20, 2022