Lv4
478 积分 2024-03-25 加入
Neural network method for constructing intermolecular potential energy surfaces of van der Waals complexes
18天前
已完结
An explicitly correlated potential energy surface for N2–OCS complex: Out-of-plane motion and tunneling dynamics
3个月前
已完结
Structure-Based Reaction Descriptors for Predicting Rate Constants by Machine Learning: Application to Hydrogen Abstraction from Alkanes by CH3/H/O Radicals
9个月前
已完结
Role of Polarization in Halogen Bonds
9个月前
已完结
HRgCN and HRgNC as halogen bond acceptors (Rg=Kr and Xe): A theoretical study upon strength and nature of halogen⋯nitrogen and halogen⋯carbon interactions
9个月前
已完结
A new potential energy surface and rovibrational spectra of the CO–CO2 complex: Dependence on the antisymmetric stretching vibration of CO2
10个月前
已关闭
Potential energy surfaces and bound state calculations for Ne–CO complex: rovibrational spectra and isotope effects
10个月前
已完结
Computation of CCSD(T)-Quality NMR Chemical Shifts via Δ-Machine Learning from DFT
10个月前
已完结
Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods
10个月前
已完结
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