Dielectric screening meets optimally tuned density functionals
A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
Tuning range-separated DFT functionals for modeling the peak absorption of MEH-PPV polymer in various solvents
C Halsey-Moore, P Jena, JT McLeskey Jr - Computational and Theoretical …, 2019 - Elsevier
Abstract Density Functional Theory (DFT) and time-dependent Density Functional Theory
(TD-DFT) are powerful tools for modeling orbital energy in conjugated molecules. Range …
(TD-DFT) are powerful tools for modeling orbital energy in conjugated molecules. Range …
Insights into the photobehavior of fluorescent oxazinone, quinazoline, and difluoroboron derivatives: molecular design based on the structure–property relationships
Systematic comparisons among the oxazinone, quinazoline, and difluoroboron series on
optical absorption and fluorescence emission properties have been made. Weaker electron …
optical absorption and fluorescence emission properties have been made. Weaker electron …
Uv–visible lysine–glutamate dimer excitations in protein charge transfer spectra: Tddft descriptions using an optimally tuned cam-b3lyp functional
I Mandal, S Manna, R Venkatramani - The Journal of Physical …, 2019 - ACS Publications
Recent reports of distinctive UV–vis absorption profiles for monomeric proteins rich in
charged amino acids that span 250–800 nm have opened up a new label-free optical …
charged amino acids that span 250–800 nm have opened up a new label-free optical …
[HTML][HTML] Electronic couplings and rates of excited state charge transfer processes at poly (thiophene-co-quinoxaline)–PC 71 BM interfaces: two-versus multi-state …
Electronic coupling between adjacent molecules is one of the key parameters determining
the charge transfer (CT) rates in bulk heterojunction (BHJ) polymer solar cells (PSCs). We …
the charge transfer (CT) rates in bulk heterojunction (BHJ) polymer solar cells (PSCs). We …
Indophenine Reaction as a Method for Synthesizing Conjugated Polymers with Sub-1 eV Optical Bandgaps
J Faleiro Berbigier, RM D'Souza… - ACS Applied Polymer …, 2023 - ACS Publications
Traditionally, conjugated polymer syntheses have relied heavily on metal-catalyzed cross-
coupling reactions. These cross-couplings require appropriately functionalized monomers …
coupling reactions. These cross-couplings require appropriately functionalized monomers …
[HTML][HTML] Charge transfer characteristics of fullerene-free polymer solar cells via multi-state electronic coupling treatment
T Kastinen, TI Hukka - Sustainable Energy & Fuels, 2020 - pubs.rsc.org
Recently, non-fullerene (NF) polymer solar cells (PSCs), where new electron acceptor (eA)
materials are blended with a donor–acceptor (D–A) copolymer as an electron donor (eD) …
materials are blended with a donor–acceptor (D–A) copolymer as an electron donor (eD) …
Modeling the peak absorption of MEH-PPV in various solvents using Density Functional Theory
CH Moore - 2019 - scholarscompass.vcu.edu
Abstract Density Functional Theory (DFT) and time-dependent Density Functional Theory
(TD-DFT) are powerful tools for modeling orbital energy in conjugated molecules and have …
(TD-DFT) are powerful tools for modeling orbital energy in conjugated molecules and have …