Theoretical exploration of optoelectronic performance of PM6: Y6 series-based organic solar cells
Organic solar cells (OSCs) have become a research focus due to their broad applications. In
this work, the UV-Vis absorption spectra of the acceptor Y6, N3 and N4 as well as the donor …
this work, the UV-Vis absorption spectra of the acceptor Y6, N3 and N4 as well as the donor …
Conceptual DFT study of the local chemical reactivity of the colored BISARG melanoidin and its protonated derivative
J Frau, D Glossman-Mitnik - Frontiers in Chemistry, 2018 - frontiersin.org
This computational study assessed eight fixed RSH (range-separated hybrid) density
functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and …
functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and …
Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins
J Frau, D Glossman-Mitnik - Theoretical Chemistry Accounts, 2018 - Springer
This computational study assessed 11 density functionals related to Def2TZVP basis sets,
namely CAM-B3LYP, LC-ω ω PBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ω ω B97, ω …
namely CAM-B3LYP, LC-ω ω PBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ω ω B97, ω …
Molecular reactivity and absorption properties of melanoidin blue-G1 through conceptual DFT
J Frau, D Glossman-Mitnik - Molecules, 2018 - mdpi.com
This computational study presents the assessment of eleven density functionals that include
CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and …
CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and …
Comparison of DFT functionals for prediction of band gap of conjugated polymers and effect of HF exchange term percentage and basis set on the performance
H Arı, Z Büyükmumcu - Computational Materials Science, 2017 - Elsevier
The band gap of conjugated polymers is a decisive parameter for their usage in various
applications. That is why, the accurate prediction of band gap values is critical in theoretical …
applications. That is why, the accurate prediction of band gap values is critical in theoretical …
Computational study of the chemical reactivity of the Blue-M1 intermediate melanoidin
J Frau, D Glossman-Mitnik - Computational and Theoretical Chemistry, 2018 - Elsevier
This study assessed eight density functionals that include CAM-B3LYP, LC-ω PBE, M11,
MN12SX, N12SX, ω B97, ω B97X, and ω B97XD related to the Def2TZVP basis sets …
MN12SX, N12SX, ω B97, ω B97X, and ω B97XD related to the Def2TZVP basis sets …
Chemical reactivity theory applied to the calculation of the local reactivity descriptors of a colored maillard reaction product
J Frau, D Glossman-Mitnik - Chemical Science …, 2018 - science.oadigitallibraries.com
This computational study assessed ten density functionals that include CAM-B3LYP, LC-
ωPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ωB97X, and ωB97XD related to the …
ωPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ωB97X, and ωB97XD related to the …
Blue M2: An intermediate melanoidin studied via conceptual DFT
J Frau, D Glossman-Mitnik - Journal of Molecular Modeling, 2018 - Springer
In this computational study, ten density functionals, viz. CAM-B3LYP, LC-ω PBE, M11, M11L,
MN12L, MN12SX, N12, N12SX, ω B97X, and ω B97XD, related to the Def2TZVP basis sets …
MN12L, MN12SX, N12, N12SX, ω B97X, and ω B97XD, related to the Def2TZVP basis sets …
Simultaneous determination of structures, vibrations, and frontier orbital energies from a self-consistent range-separated hybrid functional
I Tamblyn, S Refaely-Abramson… - The Journal of …, 2014 - ACS Publications
A self-consistent optimally tuned range-separated hybrid density functional (scOT-RSH)
approach is developed. It can simultaneously predict accurate geometries, vibrational …
approach is developed. It can simultaneously predict accurate geometries, vibrational …
Torsional barriers to rotation and planarization in heterocyclic oligomers of value in organic electronics
In order to understand the conformational behavior of organic components in organic
electronic devices, we have computed the torsional potentials for a library of thiophene …
electronic devices, we have computed the torsional potentials for a library of thiophene …