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      Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells

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          Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.

          We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include empirical atom-atom dispersion corrections. The resulting functional, omegaB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, omegaB97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics it performs noticeably better. Relative to our previous functionals, such as omegaB97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.
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            A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

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              Design Rules for Donors in Bulk-Heterojunction Solar Cells—Towards 10 % Energy-Conversion Efficiency

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                Author and article information

                Journal
                Computational and Theoretical Chemistry
                Computational and Theoretical Chemistry
                Elsevier BV
                2210271X
                September 2020
                September 2020
                : 1186
                : 112908
                Article
                10.1016/j.comptc.2020.112908
                e7b6f79e-be66-4eba-a620-9c9407fc78d2
                © 2020

                https://www.elsevier.com/tdm/userlicense/1.0/

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