Characteristic Substitution Shift Model (CSSM) in the CCFDF (Charge-Charge Flux-Dipole Flux) model for the dipole moment derivatives of molecules X2CY (X = F, cl; Y = O, S)
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.110830
Abstract: Abstract In the spectroscopic study of the X2CY molecules, the dipole moment derivative model Charge – Charge Flux - Dipole Flux (CCFDF) derived from the QTAIM theory was used to verify if the CSSM (Characteristic… read more here.
Keywords: charge flux; charge; model; dipole moment ... See more keywords
Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics
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DOI: 10.1063/5.0016376
Abstract: The molecular dipole moment is strongly coupled to molecular geometry among different phases, conformational states, intermolecular interaction energy, and vibrational spectroscopy. Our previous inclusion of geometry dependent charge flux into the atomic multipole-based polarizable AMOEBA+… read more here.
Keywords: molecular dipole; charge flux; dipole; geometry ... See more keywords
Apical Charge Flux-Modulated In-Plane Transport Properties of Cuprate Superconductors.
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DOI: 10.1103/physrevlett.121.157001
Abstract: For copper-based superconductors, the maximum superconducting transition temperature T_{c,max} of different families measured from experiment can vary from 38 K in La_{2}CuO_{4} to 135 K in HgBa_{2}Ca_{2}Cu_{3}O_{8} at the optimal hole doping concentration. We demonstrate herein, using… read more here.
Keywords: modulated plane; flux modulated; charge flux; charge ... See more keywords