Substituent effects and photo-physical properties in polythiophene and its derivatives: A PBC-DFT study

Yu-Ma Chou; Wen-Hao Chen; Chao-Chung Liang

doi:10.1016/j.theochem.2008.10.005

Substituent effects and photo-physical properties in polythiophene and its derivatives: A PBC-DFT study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.10.005 ◽

2009 ◽

Vol 894 (1-3) ◽

pp. 117-120 ◽

Cited By ~ 17

Author(s):

Yu-Ma Chou ◽

Wen-Hao Chen ◽

Chao-Chung Liang

Keyword(s):

Physical Properties ◽

Substituent Effects ◽

Dft Study

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Physical properties of ultrasonically spray deposited Yttrium-doped SnO2 nanostructured films: supported by DFT study

Applied Physics A ◽

10.1007/s00339-021-04460-6 ◽

2021 ◽

Vol 127 (4) ◽

Author(s):

Esra Kaya ◽

Ali Uğur ◽

Arife Gencer Imer ◽

Murat Aycibin ◽

Yusuf Selim Ocak

Keyword(s):

Physical Properties ◽

Dft Study ◽

Nanostructured Films

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Spectral Properties of α and β L Rhamno-Indigo Molecules and Activities Prediction Through NBO Analysis. A DFT Study

Zeitschrift für Physikalische Chemie ◽

10.1515/zpch-2015-0709 ◽

2016 ◽

Vol 230 (5-7) ◽

Author(s):

Khadidja Adjir ◽

Majda Sekkal-Rahal ◽

Aurélien Moncomble ◽

Jean-Paul Cornard

Keyword(s):

Physical Properties ◽

Spectral Properties ◽

Nbo Analysis ◽

Dft Study ◽

Spectral Features

AbstractStructural and physical properties such as some spectral features of

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Substituent Effects on OH Bond Dissociation Enthalpies and Ionization Potentials of Catechols: A DFT Study and Its Implications in the Rational Design of Phenolic Antioxidants and Elucidation of Structure–Activity Relationships for Flavonoid Antioxidants

Chemistry - A European Journal ◽

10.1002/chem.200390052 ◽

2003 ◽

Vol 9 (2) ◽

pp. 502-508 ◽

Cited By ~ 151

Author(s):

Hong-Yu Zhang ◽

You-Min Sun ◽

Xiu-Li Wang

Keyword(s):

Rational Design ◽

Substituent Effects ◽

Ionization Potentials ◽

Dft Study ◽

Phenolic Antioxidants ◽

Bond Dissociation ◽

Structure Activity Relationships ◽

Structure Activity

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Methyl and Phenyl Substitution Effects on the Proton Affinities of Hydrides of First and Second Row Elements and Substituent Effects on the Proton Affinities of Ring Carbons in Benzene: A DFT Study

The Journal of Physical Chemistry A ◽

10.1021/jp055219k ◽

2006 ◽

Vol 110 (13) ◽

pp. 4509-4515 ◽

Cited By ~ 10

Author(s):

Pham-Cam Nam ◽

Minh Tho Nguyen ◽

Asit K. Chandra

Keyword(s):

Substituent Effects ◽

Dft Study ◽

Substitution Effects ◽

Proton Affinities

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Substituent effects on antioxidant activity of monosubstituted indole-3-carbinols: A DFT study

Vietnam Journal of Chemistry ◽

10.1002/vjch.2019000110 ◽

2019 ◽

Vol 57 (6) ◽

pp. 728-734

Author(s):

Vo Van Quan ◽

Ho Thi Phu ◽

Pham Thi Thu Thao ◽

Pham Cam Nam

Keyword(s):

Antioxidant Activity ◽

Substituent Effects ◽

Dft Study

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Competing Mechanisms, Substituent Effects, and Regioselectivities of Nickel-Catalyzed [2 + 2 + 2] Cycloaddition between Carboryne and Alkynes: A DFT Study

The Journal of Organic Chemistry ◽

10.1021/acs.joc.5b01464 ◽

2015 ◽

Vol 80 (18) ◽

pp. 9108-9117 ◽

Cited By ~ 11

Author(s):

Wei-Hua Mu ◽

Shu-Ya Xia ◽

Ji-Xiang Li ◽

De-Cai Fang ◽

Gang Wei ◽

...

Keyword(s):

Substituent Effects ◽

Dft Study

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Systematic DFT study of the impact of anionic variations on the physical properties of Cd1-xMnxX (X S, Se, Te; x = 6.25%)

Materials Research Bulletin ◽

10.1016/j.materresbull.2018.07.039 ◽

2018 ◽

Vol 107 ◽

pp. 225-235 ◽

Cited By ~ 3

Author(s):

Q. Mahmood ◽

S. Khalil ◽

M. Hassan ◽

A. Laref

Keyword(s):

Physical Properties ◽

Dft Study ◽

The Impact

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Substituent effects on13C chemical shifts of ketenimines: a GIAO/HF and DFT study

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1171 ◽

2003 ◽

Vol 41 (4) ◽

pp. 273-277 ◽

Cited By ~ 6

Author(s):

Daryoush Tahmassebi

Keyword(s):

Chemical Shifts ◽

Substituent Effects ◽

Dft Study

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Physical Properties of Phenol Compound: Semi-empirical Calculation of Substituent Effects [Part One]

American Journal of Applied Sciences ◽

10.3844/ajassp.2009.1385.1389 ◽

2009 ◽

Vol 6 (7) ◽

pp. 1385-1389 ◽

Cited By ~ 6

Author(s):

Ammar A. Ibrahim ◽

Eid A. Abdalrazaq

Keyword(s):

Physical Properties ◽

Substituent Effects ◽

Phenol Compound ◽

Semi Empirical

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DFT study with different exchange-correlation potentials of physical properties of the new synthesized alkali-metal based Heusler alloy

The European Physical Journal B ◽

10.1140/epjb/e2020-10204-5 ◽

2020 ◽

Vol 93 (11) ◽

Author(s):

Tariq Hadji ◽

Hafid Khalfoun ◽

Habib Rached ◽

Youcef Guermit ◽

Ahmed Azzouz-Rached ◽

...

Keyword(s):

Alkali Metal ◽

Physical Properties ◽

Heusler Alloy ◽

Dft Study ◽

Exchange Correlation

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