Development of nonlinear optical materials promoted by density functional theory simulations

2014 ◽  
Vol 28 (27) ◽  
pp. 1430018 ◽  
Author(s):  
Xingxing Jiang ◽  
Lei Kang ◽  
Siyang Luo ◽  
Pifu Gong ◽  
Ming-Hsien Lee ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Functional Materials ◽  
Dft Method ◽  
Structural Features ◽  
Great Success ◽  
Structure Property ◽  
Functional Theory ◽  
Nlo Property

Nonlinear optical (NLO) crystals are very important optoelectronic functional materials and their developments have significantly contributed to the progress of laser science and technology for decades. In order to explore new NLO crystals with superior performances, it is greatly desirable to understand the intrinsic relationship between the macroscopic optical properties and microscopic structural features in crystals. In this paper, the applications of density functional theory (DFT) method to the elucidation of the structure-property relationship and to the exploration on novel NLO materials in the ultraviolet and infrared spectrum regions are reviewed. The great success in the linear and NLO property predictions has been achieved using the first-principles computational simulations, and the mechanism understanding obtained by various analysis tools can give substantial guidance to the search and design of new NLO crystals.

Understanding the molecular mechanism of the stereoselective conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives

2021 ◽  
Author(s):  
Agnieszka Kącka-Zych ◽  
Radomir Jasinski
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanism ◽  
Electron Density ◽  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Molecular Electron ◽  
Molecular Electron Density Theory

Conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives has been explored using Density Functional Theory (DFT) method within the context of the Molecular Electron Density Theory (MEDT) at the B97XD(PCM)/6-311G(d,p)...

Iron Chelation by thiocytosine: Investigating electronic and structural features for describing tautomerism and metal chelation processes

2021 ◽  
pp. 1-8
Author(s):  
Azadeh Jafari Rad ◽  
Maryam Abbasi ◽  
Bahareh Zohrevand
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Molecular Orbital ◽  
Density Functional ◽  
Biological Systems ◽  
Iron Chelation ◽  
Structural Features ◽  
Metal Chelation ◽  
Functional Theory

This work was performed regarding the importance of iron (Fe) chelation for biological systems. This goal was investigated by assistance of a model of thiocytosine (TC) for participating in Fe-chelation processes. First, formations of tautomeric conformations were investigated to explore existence of possible structures of TC. Next, Fe-chelation processes were examined for all four obtained tautomers of TC. The results indicated that thiol tautomers could be seen at higher stability than thio tautomers, in which one of such thiol tautomers yielded the strongest Fe-chelation process to build FeTC3 model. As a consequence, parallel to the results of original TC tautomers, Fe-chelated models were found to be achievable for meaningful chelation processes or sensing the existence of Fe in media. Examining molecular orbital features could help for sensing purposes. The results of this work were obtained by performing density functional theory (DFT) calculations proposing TC compounds suitable for Fe-chelation purposes.

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

scholarly journals Chloroquine drug and Graphene complex for treatment of COVID-19

2020 ◽  
Author(s):  
Saeedeh Mohammadi ◽  
Mohammad Esmailpour ◽  
Mina Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Dft Method ◽  
Complex State ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electrical Properties ◽  
Suitable Structure ◽  
Drug Complex

Abstract This paper is a new step in helping the treatment of coronavirus by improving the performance of chloroquine drug. For this purpose, we propose a complex of chloroquine drug with graphene nanoribbon (GNR) scheme. We compute the structural and electrical properties and absorption of chloroquine (C18H26ClN3) and GNR complex using the density functional theory (DFT) method. By creating a drug and GNR complex, the density of states of electrons increases and the energy gap decreases compared to the chloroquine. Also, using absorption calculations and spectrums such as infrared and UV-Vis spectra, we showed that GNR is a suitable structure for creating chloroquine drug complex. Our results show that the dipole moment, global softness and electrophilicity for the drug complex increases compared to the non-complex state. Our calculations can be useful for increasing performance and reducing the side effects of chloroquine, and thus can be effective in treating coronavirus.

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