scholarly journals Self-assembly of a new cobalt complex, (C6H14N2)3[CoCl4]Cl : Synthesis, empirical and DFT calculations

2021 ◽  
pp. 101807
Author(s):  
Mariem Tahenti ◽  
Noureddine Issaoui ◽  
Thierry Roisnel ◽  
Houda Marouani ◽  
Omar Al-Dossary ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Self Assembly ◽  
Cobalt Complex

scholarly journals The Energetics of Hut-Cluster Self-Assembly in Ge/Si(001) from Linear-Scaling DFT Calculations

2008 ◽  
Vol 77 (12) ◽  
pp. 123706 ◽  
Author(s):  
Tsuyoshi Miyazaki ◽  
David R. Bowler ◽  
Michael J. Gillan ◽  
Takahisa Ohno
Keyword(s):  
Dft Calculations ◽  
Self Assembly ◽  
Linear Scaling

Probing energy losses from dye desorption in cobalt complex-based dye-sensitized solar cells

2018 ◽  
Vol 20 (9) ◽  
pp. 6698-6707 ◽  
Author(s):  
Yan Zhang ◽  
Yungen Wu ◽  
Zhe Sun ◽  
Yanan Kang ◽  
Tianyang Chen ◽  
...  
Keyword(s):  
Solar Cells ◽  
Self Assembly ◽  
Cobalt Complex ◽  
Dye Sensitized Solar Cells ◽  
Energy Losses ◽  
Dye Sensitized ◽  
Charge Loss ◽  
Sensitized Solar Cells

Self-assembly of sensitizers at TiO2 surfaces is crucial to reduce charge loss in cobalt complex-based DSSCs.

Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a molecular modeling study

2020 ◽  
Vol 22 (13) ◽  
pp. 6942-6952 ◽  
Author(s):  
Laura Le Bras ◽  
Roxanne Berthin ◽  
Ismaïl Hamdi ◽  
Maroua Louati ◽  
Stéphane Aloïse ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Dft Calculations ◽  
Self Assembly ◽  
Supramolecular Assemblies ◽  
Molecular Modeling Study ◽  
Td Dft ◽  
Modeling Study

The behaviour of light-responsive supramolecular assemblies is rationalized with the help of molecular dynamics and TD-DFT calculations.

Structural and electronic properties of barbituric acid and melamine-containing ribonucleosides as plausible components of prebiotic RNA: implications for prebiotic self-assembly

2017 ◽  
Vol 19 (45) ◽  
pp. 30762-30771 ◽  
Author(s):  
Sarabjeet Kaur ◽  
Purshotam Sharma ◽  
Stacey D. Wetmore
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Self Assembly ◽  
Barbituric Acid ◽  
Structural And Electronic Properties

DFT calculations are employed to assess the fitness of barbituric acid and melamine to act as components of prebiotic RNA.

Electrostatic self-assembly of a AgI/Bi2Ga4O9 p–n junction photocatalyst for boosting superoxide radical generation

2020 ◽  
Vol 8 (7) ◽  
pp. 4083-4090 ◽  
Author(s):  
Jin Liu ◽  
Xingcai Zhang ◽  
Qian Zhong ◽  
Jun Li ◽  
Hongzhang Wu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Self Assembly ◽  
Superoxide Radical ◽  
Superoxide Radicals ◽  
Radical Generation

A novel AgI/Bi2Ga4O9 p–n junction photocatalyst was synthesized by an electrostatic self-assembly approach. Characterization and DFT calculations show that the formation of the p–n junction greatly boosts the generation of superoxide radicals.

Self-assembly of 2-hydroxy-tri-tert-butylphthalocyaninato zinc into J-type dimer: UV-vis, DFT and spectropotentiometric study

2014 ◽  
Vol 18 (01n02) ◽  
pp. 155-161 ◽  
Author(s):  
Alexander Yu. Tolbin ◽  
Victor E. Pushkarev ◽  
Vladimir B. Sheinin ◽  
Sergey A. Shabunin ◽  
Larisa G. Tomilova
Keyword(s):  
Dft Calculations ◽  
Self Assembly ◽  
Zinc Acetate ◽  
Intramolecular Interactions ◽  
Dimeric Complex ◽  
Tert Butyl ◽  
Vis Spectroscopy ◽  
Selective Formation

The role of the base nature during complexation of 2-hydroxy-9(10),16(17),23(24)-tri-tert-butyl-29H,31H-phthalocyanine ligand (1) with zinc acetate was studied by the UV-vis spectroscopy and DFT calculations. The latter allowed us to explain the selective formation of double-coordinated J-type dimer in the presence of lithium methoxide. Spectropotentiometry was used to study the nucleophilic properties of the dimeric complex in comparison with the corresponding monomer and has demonstrated the strong intramolecular interactions of macrocycles.

Solvothermal Self Assembly of Three Lanthanide(III)-Succinates: Crystal Structure, Topological Analysis and DFT calculations on Water Channel

2021 ◽  
pp. 131094
Author(s):  
Nargis Akhter Ashashi ◽  
Manesh Kumar ◽  
Zaib ul Nisa ◽  
Antonio Frontera ◽  
Subash Chandra Sahoo ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Self Assembly ◽  
Topological Analysis ◽  
Water Channel

scholarly journals Catalytic dioxygen reduction mediated by a tetranuclear cobalt complex supported on a stannoxane core

2020 ◽  
Vol 49 (18) ◽  
pp. 6065-6073
Author(s):  
Anirban Chandra ◽  
Stefan Mebs ◽  
Subrata Kundu ◽  
Uwe Kuhlmann ◽  
Peter Hildebrandt ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Cobalt Complex ◽  
Spectroscopic Characterization ◽  
Dioxygen Reduction

The synthesis, spectroscopic characterization and DFT calculations of a tetranuclear cobalt complex supported on a stannoxane core, and its catalytic O2-reduction ability are reported.

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