A Quantum Chemical Descriptor for CVD Precursor Design: Predicting Decomposition Rates of TBP and TBAs Isomers and Derivatives

2015 ◽  
Vol 21 (7-8-9) ◽  
pp. 161-165 ◽  
Author(s):  
Andreas Stegmüller ◽  
Ralf Tonner
Keyword(s):  
Quantum Chemical ◽  
Decomposition Rates ◽  
Quantum Chemical Descriptor ◽  
Chemical Descriptor

scholarly journals Development of a quantum chemical descriptor expressing aromatic/quinoidal character for designing narrow-bandgap π-conjugated polymers

2019 ◽  
Vol 10 (41) ◽  
pp. 5584-5593 ◽  
Author(s):  
Yoshihiro Hayashi ◽  
Susumu Kawauchi
Keyword(s):  
Conjugated Polymers ◽  
Quantum Chemical ◽  
Quantum Chemical Descriptor ◽  
Chemical Descriptor ◽  
Narrow Bandgap

Guidance for designing narrow-bandgap copolymers was established by developing a chemical descriptor (QSE) that considers only the monomer and linking sites.

Quantum Chemical Studies of Hole Transfer in Liquid Hexane

2017 ◽  
Vol 137 (7) ◽  
pp. 435-441
Author(s):  
Masahiro Sato ◽  
Akiko Kumada ◽  
Kunihiko Hidaka ◽  
Toshiyuki Hirano ◽  
Fumitoshi Sato
Keyword(s):  
Quantum Chemical ◽  
Hole Transfer ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

2017 ◽  
Vol 137 (11) ◽  
pp. 626-631 ◽  
Author(s):  
Yuki Fuchi ◽  
Ryota Nakasako ◽  
Masahiro Kozako ◽  
Masayuki Hikita ◽  
Nobuhito Kamei
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Thermosetting Resin
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