Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00567
Abstract: A major shortcoming of semiempirical (SE) molecular orbital methods is their severe underestimation of molecular polarizability compared with experimental and ab initio (AI) benchmark data. In a combined quantum mechanical and molecular mechanical (QM/MM) treatment… read more here.
Keywords: energy; molecular polarizability; chaperone polarizabilities; free energy ... See more keywords
Molecular Polarizability Regulated Piezoelectricity of Organic Materials from Single-Molecular Level.
Sign Up to like & getrecommendations! Published in 2023 at "ACS nano"
DOI: 10.1021/acsnano.3c00475
Abstract: Although molecular piezoelectric materials are ideal constituents for next-generation electronic microdevices, their weak piezoelectric coefficients which restrict their practical applications need to be enhanced by some strategies. Herein, a series of d-phenylalanine derivatives are synthesized… read more here.
Keywords: polarizability; molecular polarizability; polarizability regulated; regulated piezoelectricity ... See more keywords
Molecular polarizability of water from local dielectric response theory
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.96.075114
Abstract: We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B… read more here.
Keywords: response; theory; water; local dielectric ... See more keywords