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First-principles description of intra-chain exciton migration in an oligo(para-phenylene vinylene) chain. II. ML-MCTDH simulations of exciton dynamics at a torsional defect.
Binder R, Burghardt I. Binder R, et al. J Chem Phys. 2020 May 29;152(20):204120. doi: 10.1063/5.0004511. J Chem Phys. 2020. PMID: 32486673
The first-principles parameterized Frenkel-Holstein Hamiltonian developed in Paper I [R. Binder et al., J. Chem. Phys. 152, 204119 (2020)] is employed to carry out full quantum-dynamical simulations of an elementary exciton migration event in an oligo-(para-phenylen …
The first-principles parameterized Frenkel-Holstein Hamiltonian developed in Paper I [R. Binder et al., J. Chem. Phys. 152, 20 …
First-principles description of intra-chain exciton migration in an oligo(para-phenylene vinylene) chain. I. Generalized Frenkel-Holstein Hamiltonian.
Binder R, Bonfanti M, Lauvergnat D, Burghardt I. Binder R, et al. J Chem Phys. 2020 May 29;152(20):204119. doi: 10.1063/5.0004510. J Chem Phys. 2020. PMID: 32486686
Based on these findings, we employ the analytic mapping procedure of Binder et al. [J. Chem. Phys. 141, 014101 (2014)] to translate one-dimensional (1D) and two-dimensional (2D) potential energy surface (PES) scans to a fully anharmonic, generalized Frenkel-Holstein (FH) H …
Based on these findings, we employ the analytic mapping procedure of Binder et al. [J. Chem. Phys. 141, 014101 (2014)] to translate o …
Quantum dynamical simulations of intra-chain exciton diffusion in an oligo (para-phenylene vinylene) chain at finite temperature.
Di Maiolo F, Brey D, Binder R, Burghardt I. Di Maiolo F, et al. Among authors: binder r. J Chem Phys. 2020 Nov 14;153(18):184107. doi: 10.1063/5.0027588. J Chem Phys. 2020. PMID: 33187420
We report on quantum dynamical simulations of exciton diffusion in an oligo(para-phenylene vinylene) chain segment with 20 repeat units (OPV-20) at finite temperature, complementary to our recent study of the same system at T = 0 K [R. Binder and I. Burghardt, J. Ch …
We report on quantum dynamical simulations of exciton diffusion in an oligo(para-phenylene vinylene) chain segment with 20 repeat units (OPV …
First-Principles Quantum and Quantum-Classical Simulations of Exciton Diffusion in Semiconducting Polymer Chains at Finite Temperature.
Hegger R, Binder R, Burghardt I. Hegger R, et al. Among authors: binder r. J Chem Theory Comput. 2020 Sep 8;16(9):5441-5455. doi: 10.1021/acs.jctc.0c00351. Epub 2020 Aug 20. J Chem Theory Comput. 2020. PMID: 32786907
We report on first-principles quantum-dynamical and quantum-classical simulations of photoinduced exciton dynamics in oligothiophene chain segments, representative of intrachain exciton migration in the poly(3-hexylthiophene) (P3HT) polymer. Following up on our recent study (B …
We report on first-principles quantum-dynamical and quantum-classical simulations of photoinduced exciton dynamics in oligothiophene chain s …
590 results