- Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
2020/03/31 by Max Veit, David M. Wilkins, Yang Yang +3 · 32 citations
Computer Science · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Charge (physics) #Dipole #Electric dipole moment #Gaussian #Gaussian Processes and Bayesian Inference #Machine Learning in Materials Science #Moment (physics) #Partial charge #Polarization (electrochemistry) #Quantum #Weighting #physics.chem-ph #physics.comp-ph #stat.ML
- Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
1980/01/01 by Johann Gasteiger, Mario Marsili · 41 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Atomic charge #Atomic physics #Chemistry #Computational chemistry #Crystallography and molecular interactions #Electronegativity #Equalization (audio) #Formal charge #Molecular orbital #Molecular physics #Molecule #Nonlinear Optical Materials Research #Organic chemistry #Partial charge #Physics