A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach

2017 ◽  
Vol 677 ◽  
pp. 30-34 ◽  
Author(s):  
Omar Alvarado ◽  
Ignacio Lizana ◽  
Gonzalo Jaña ◽  
Iñaki Tuñon ◽  
Eduardo Delgado
Keyword(s):  
Quantum Chemical ◽  
Dft Study ◽  
Cluster Approach ◽  
Chiral Synthesis

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

scholarly journals Revealing Monoamine Oxidase B Catalytic Mechanisms by Means of the Quantum Chemical Cluster Approach

2015 ◽  
Vol 55 (7) ◽  
pp. 1349-1360 ◽  
Author(s):  
Gerald Zapata-Torres ◽  
Angélica Fierro ◽  
German Barriga-González ◽  
J. Cristian Salgado ◽  
Cristian Celis-Barros
Keyword(s):  
Monoamine Oxidase ◽  
Quantum Chemical ◽  
Monoamine Oxidase B ◽  
Cluster Approach ◽  
Catalytic Mechanisms

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 Quantum-Chemical DFT Study of Direct and H- and C-Assisted CO Dissociation on the χ-Fe5C2 Hägg Carbide

2018 ◽  
Vol 122 (18) ◽  
pp. 9929-9938 ◽  
Author(s):  
Robin J. P. Broos ◽  
Bart Zijlstra ◽  
Ivo A. W. Filot ◽  
Emiel J. M. Hensen
Keyword(s):  
Quantum Chemical ◽  
Dft Study ◽  
Co Dissociation

The adsorption of furfural on SrTiO3 and SrCoxTi1-xO3 perovskites: A DFT study within the molecular cluster approach

2021 ◽  
Vol 1226 ◽  
pp. 129333
Author(s):  
Felipe Toledo ◽  
Ignacio Lizana ◽  
Antonio Buljan ◽  
Ximena Zarate ◽  
Gina Pecchi ◽  
...  
Keyword(s):  
Dft Study ◽  
Molecular Cluster ◽  
Cluster Approach
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