Quantum chemical DFT study of the interaction between molecular oxygen and FeN4 complexes, and effect of the macrocyclic ligand

2014 ◽  
Vol 20 (3) ◽  
Author(s):  
Adilson Luís Pereira Silva ◽  
Luciano Farias de Almeida ◽  
Aldaléa Lopes Brandes Marques ◽  
Hawbertt Rocha Costa ◽  
Auro Atsushi Tanaka ◽  
...  
Keyword(s):  
Molecular Oxygen ◽  
Quantum Chemical ◽  
Macrocyclic Ligand ◽  
Dft Study

scholarly journals Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27570-27582
Author(s):  
Sabir Ali Siddique ◽  
Muhammad Arshad ◽  
Sabiha Naveed ◽  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Dye Sensitized Solar Cells ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Zinc Phthalocyanine ◽  
Dye Sensitized ◽  
Td Dft ◽  
Quantum Chemical Approach ◽  
Sensitized Solar Cells

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

scholarly journals Quantum Chemical Calculations on Locked Nucleic Acid based Modifications: A Density Functional Theory (DFT) Study

2020 ◽  
Author(s):  
Mallikarjunachari Uppuladinne ◽  
Dikshita Dowerah ◽  
Uddhavesh Sonavane ◽  
Suvendra Kumar Ray ◽  
Ramesh Deka ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Locked Nucleic Acid ◽  
Dft Study ◽  
Functional Theory

Experimental and quantum-chemical study of the mechanism of oxidation of 5-hydroxy-6-methyl-uracil by molecular oxygen in the presence of copper(II) ions

2009 ◽  
Vol 45 (4) ◽  
pp. 461-467 ◽  
Author(s):  
Yu. I. Murinov ◽  
T. R. Nugumanov ◽  
S. P. Ivanov ◽  
M. E. Kletskii ◽  
I. F. Kamaletdinov ◽  
...  
Keyword(s):  
Molecular Oxygen ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Mechanism Of Oxidation

WHY DNA ELECTRICAL PROPERTIES CHANGE ON MOLECULAR OXYGEN DOPING: A QUANTUM-CHEMICAL STUDY

2004 ◽  
Vol 18 (16) ◽  
pp. 785-790 ◽  
Author(s):  
E. B. STARIKOV
Keyword(s):  
Electrical Properties ◽  
Molecular Oxygen ◽  
Electrical Conduction ◽  
Base Pair ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chemical Mechanisms ◽  
Physico Chemical ◽  
Insight Into

A detailed semiempirical quantum-chemical study is reported on homogeneous adenosine-thymidine and guanosine-cytidine base pair steps, both pure ones and their complexes with oxygen molecules. The results of this study help gain detailed insight into physico-chemical mechanisms of electrical conduction control in DNA molecules when doping them with molecular oxygen or related molecules.

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