2 papers
physics.chem-ph2025
Reconstructing Pristine Molecular Orbitals from Scanning Tunneling Microscopy Images via Artificial Intelligence Approaches
Yu Zhu, Renjie Xue, Hao Ren +7
Molecular orbital (MO) is one of the most fundamental concepts for molecules, relating to all branches of chemistry, while scanning tunneling microscopy (STM) has been widely recog…
physics.chem-ph2024
Constructing accurate and efficient general-purpose atomistic machine learning model with transferable accuracy for quantum chemistry
Yicheng Chen, Wenjie Yan, Zhanfeng Wang +2
Density Functional Theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials throu…