Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments
(2008)
Journal Article
Darley, M. G., Handley, C. M., & Popelier, P. L. A. (2008). Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments. Journal of Chemical Theory and Computation, 4(9), 1435-1448. https://doi.org/10.1021/ct800166r
Intramolecular polarization is the change to the electron density of a given atom upon variation in the positions of the neighboring atoms. We express the electron density in terms of multipole moments. Using glycine and N-methylacetamide (NMA) as pi... Read More about Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments.