title: Toward Quantitative Structure-Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons.
abstract: Quantitative structure-property relationships (QSPRs) have been developed and assessed for predicting the reorganization energy of polycyclic aromatic hydrocarbons (PAHs). Preliminary QSPR models, based on a combination of molecular signature and electronic eigenvalue difference descriptors, have been trained using more than 200 PAHs. Monte Carlo cross-validation systematically improves the performance of the models through progressive reduction of the training set and selection of best performing training subsets. The final biased QSPR model yields correlation coefficients q(2) and r(2) of 0.7 and 0.8, respectively, and an estimated error in predicting reorganization energy of ±0.014 eV.
authors.affiliation: Advanced Device Technologies Department, Sandia National Laboratories , Albuquerque, New Mexico 87185-1322, United States.
authors.forename: Milind
authors.initials: M
authors.lastname: Misra
authors.affiliation: Max Planck Institute for Polymer Research , Ackermannweg 10, 55128 Mainz, Germany.|Institute of Pure and Applied Mathematics, University of California Los Angeles , Los Angeles, California 90095-7121, United States.
authors.forename: Denis
authors.initials: D
authors.lastname: Andrienko
authors.affiliation: Max Planck Institute for Polymer Research , Ackermannweg 10, 55128 Mainz, Germany.|Institute of Pure and Applied Mathematics, University of California Los Angeles , Los Angeles, California 90095-7121, United States.
authors.forename: Björn
authors.initials: B
authors.lastname: Baumeier
authors.affiliation: Institute of Systems & Synthetic Biology, University of Evry, 5 rue Henri Desbruères , 91030, Evry cedex, France.
authors.forename: Jean-Loup
authors.initials: JL
authors.lastname: Faulon
authors.affiliation: Advanced Device Technologies Department, Sandia National Laboratories , Albuquerque, New Mexico 87185-1322, United States.|Institute of Pure and Applied Mathematics, University of California Los Angeles , Los Angeles, California 90095-7121, United States.
authors.forename: O Anatole
authors.initials: OA
authors.lastname: von Lilienfeld