المؤلفون: Bikash Mandal (3384938), Barry D. Dunietz (1287738)

مصطلحات موضوعية: Biophysics, Biochemistry, Evolutionary Biology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, polarization consistent framework, mechanical fermi ’, reverse intersystem crossing, increased tadf efficiency, risc fgr rates, intersystem crossing, risc rates, risc ), calculate rates, tert <, tadf emitters, substituted dimethylacridine, strongly affected, solvent dielectric, recently found, perform well, molecular level, meta isomers, grossly underestimated, golden rule, dielectric environment, dielectric constant, consider isomers, bn ), benzonitrile functionalized

Time: 044021

Relation: https://figshare.com/articles/journal_contribution/Effects_of_Solvent_Dielectric_on_Thermally_Activated_Delayed_Fluorescence_A_Predictive_Computational_Polarization_Consistent_Approach/21777568

الاتاحة: https://doi.org/10.1021/acs.jpca.2c08154.s001

المؤلفون: Jacob Tinnin (11960084), Srijana Bhandari (4242769), Pengzhi Zhang (9444769), Eitan Geva (1342029), Barry D. Dunietz (1287738), Xiang Sun (553464), Margaret S. Cheung (211856)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Cancer, Biological Sciences not elsewhere classified, Information Systems not elsewhere classified, still disappointing compared, overcome significant challenges, offers vast advantages, fastest charge transfer, combines recent advances, underlying electronic structure, 70 , interfacial molecular structure, electronic structure, interfacial pairs, wide range, solution processability, rate theory, molecular morphology, molecular dynamics, modular workflow, level morphology, inorganic counterparts, four types, cost manufacturing, better understanding

Relation: https://figshare.com/articles/journal_contribution/Correlating_Interfacial_Charge_Transfer_Rates_with_Interfacial_Molecular_Structure_in_the_Tetraphenyldibenzoperiflanthene_C_sub_70_sub_Organic_Photovoltaic_System/18623651

الاتاحة: https://doi.org/10.1021/acs.jpclett.1c03618.s001

المؤلفون: Chandrima Chakravarty (3384935), Huseyin Aksu (7496237), Buddhadev Maiti (2083231), Barry D. Dunietz (1287738)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Space Science, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, thin films using, shifted spectral feature, polarizable continuum model, frontier orbital ’, condensed phase <, 6 – 4, dependent dft calculations, 60 , study computationally, pcm ), molecular system, lying peak, ionization potential, framework combining, excitonic state, energy levels, electronic spectra, electron affinity, consequently leads, 7 ev

Relation: https://figshare.com/articles/journal_contribution/Electronic_Spectra_of_C_sub_60_sub_Films_Using_Screened_Range_Separated_Hybrid_Functionals/16499530

الاتاحة: https://doi.org/10.1021/acs.jpca.1c04908.s001

المؤلفون: Srijana Bhandari (4242769), Sunandan Sarkar (1427182), Alexander Schubert (408238), Atsushi Yamada (282892), Jameson Payne (10952836), Marcin Ptaszek (1308246), Eitan Geva (1342029), Barry D. Dunietz (1287738)

مصطلحات موضوعية: Biophysics, Biotechnology, Evolutionary Biology, Mathematical Sciences not elsewhere classified, hydrogenation, SRSH, rate theory, saturation level, ISC rate, First-Principles Analysis, trend, tetrapyrrolic macrocycles, BC result, triplet states, photophysical properties, polarization-consistent description, CH, fluorescence rate, FGR theory, detachment densities, PCM, polarizable continuum model, SOC, novel framework, DFT calculations, RSH, first-principles time-dependent density

Relation: https://figshare.com/articles/journal_contribution/Intersystem_Crossing_in_Tetrapyrrolic_Macrocycles_A_First-Principles_Analysis/14762380

الاتاحة: https://doi.org/10.1021/acs.jpcc.1c03696.s001