8 citations · 9 across the 4 of their papers we have counts for
Showing physics.chem-phShow all
3 papers · 1 filter
physics.chem-ph2025★ 8 cited
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★ 1 cited
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…
physics.chem-ph2024
Canonized then Minimized RMSD for Three-Dimensional Structures
Jie Li, Qian Chen, Jingwei Weng +2
Existing molecular canonization algorithms typically operate on one-dimensional (1D) string representations or two-dimensional (2D) connectivity graphs of a molecule and are not ab…