2 papers
physics.chem-ph2026
THEMol dataset: Torsion, Hessian, and Energy of Molecules
Jiashu Liang, Tianze Zheng, Yu Xia +13
We present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to…
physics.atom-ph2000
Analytical Structure Matching and Very Precise Approach to the Coulombic Quantum Three-Body Problem
Shi-Na Tan
A powerful approach to solve the Coulombic quantum three-body problem is proposed. The approach is exponentially convergent and more efficient than the Hyperspherical Coordinate(HC…