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An atom dipole interaction model for molecular optical properties
2天前
已完结
The development of an Amber-compatible organosilane force field for drug-like small molecules
3天前
已完结
Molecular polarizabilities calculated with a modified dipole interaction
4天前
已完结
369. Physical properties and chemical constitution. Part XXIII. Miscellaneous compounds. Investigation of the so-called co-ordinate or dative link in esters of oxy-acids and in nitro-paraffins by molecular refractivity determinations. atomic, structural, and group parachors and refractivities
4天前
已完结
Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models
4天前
已完结
Ambiguities in Decomposing Molecular Polarizability into Atomic Charge Flow and Induced Dipole Contributions
4天前
已完结
Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration
8天前
已完结
Shadow Molecular Dynamics with a Machine Learned Flexible Charge Potential
8天前
已完结
Water structure and electric fields at the interface of oil droplets
9天前
已完结
Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: A First-Principles Machine Learning Study
9天前
已完结
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