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scholarly journals Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies

2021 ◽  
Vol 09 (01) ◽  
pp. 37-63
Author(s):  
Fritzgerald Kogge Bine ◽  
Stanley Numbonui Tasheh ◽  
Nyiang Kennet Nkungli
Keyword(s):  
Corrosion Inhibition ◽  
Conceptual Dft ◽  
Acid Media ◽  
Td Dft

scholarly journals Comparative Theoretical Studies of the Reactivity and Stability of Selected Groups of Isomers with Carbon-Oxygen and Carbon-Nitrogen Bonds

2021 ◽  
Vol 09 (02) ◽  
pp. 120-130
Author(s):  
Issofa Patouossa ◽  
Eric N. Njabon ◽  
Alphonse Emadak ◽  
Naomi Zshika
Keyword(s):  
Theoretical Studies ◽  
Nitrogen Bonds

scholarly journals Application of the Screened Hydrogenic Model to Light Atoms

2021 ◽  
Vol 09 (03) ◽  
pp. 131-143
Author(s):  
Robert W. Smithwick
Keyword(s):  
Light Atoms ◽  
Hydrogenic Model

scholarly journals Theoretical Studies of Photodynamic Therapy Properties of Azopyridine <i>δ</i>-OsCl<sub>2</sub>(Azpy)<sub>2</sub> Complex as a Photosensitizer by a TDDFT Method

2021 ◽  
Vol 09 (01) ◽  
pp. 64-84
Author(s):  
Wawohinlin Patrice Ouattara ◽  
Kafoumba Bamba ◽  
Affi Sopi Thomas ◽  
Fatogoma Diarrassouba ◽  
Lamoussa Ouattara ◽  
...  
Keyword(s):  
Photodynamic Therapy ◽  
Theoretical Studies ◽  
Tddft Method

scholarly journals DFT Study of Dimerization Sites in Imidazo[1,2-a]pyridinyl-chalcone Series

2021 ◽  
Vol 09 (01) ◽  
pp. 1-17
Author(s):  
Bibata Konate ◽  
Sopi Thomas Affi ◽  
Nahossé Ziao
Keyword(s):  
Dft Study

scholarly journals Hydrogen Bonds Sites of Amylose or Amylopectin from Starch at the ONION Level (B3LYP/6-311++G [d, p]: AM1)

2021 ◽  
Vol 09 (01) ◽  
pp. 85-96
Author(s):  
Ablé Anoh Valentin ◽  
N’Guessan Boka Robert ◽  
Bamba El Hadji Sawaliho
Keyword(s):  
Hydrogen Bonds

scholarly journals A Proposed Stereochemical Mechanism for the Improved Preparation of Maleic Anhydride Cycloadduct of CLA

2021 ◽  
Vol 09 (03) ◽  
pp. 144-160
Author(s):  
Jieyu He ◽  
Jiashu Liao ◽  
Junyan Qu
Keyword(s):  
Maleic Anhydride

scholarly journals Investigation of the Antioxidant and UV Absorption Properties of 2-(2’-hydroxy-5’-methylphenyl)-benzotriazole and Its Ortho-Substituted Derivatives via DFT/TD-DFT

2021 ◽  
Vol 09 (03) ◽  
pp. 161-196
Author(s):  
Numbonui Stanley Tasheh ◽  
Aymard Didier Tamafo Fouegue ◽  
Julius Numbonui Ghogomu
Keyword(s):  
Uv Absorption ◽  
Absorption Properties ◽  
Td Dft

scholarly journals Theoretical Determination of Influence of the Metallic State of Oxidation toward Cytotoxic Activity: Case of Ruthenium Complexes

2021 ◽  
Vol 09 (02) ◽  
pp. 97-119
Author(s):  
Bamba Kafoumba ◽  
Ouattara Wawohinlin Patrice ◽  
Diarrassouba Fatogoma ◽  
Lamoussa Ouattara ◽  
Massapihanhoro Pierre Ouattara ◽  
...  
Keyword(s):  
Cytotoxic Activity ◽  
Ruthenium Complexes ◽  
Metallic State ◽  
Theoretical Determination
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