scholarly journals A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

scholarly journals CALCULATION OF THE ELECTRONIC STRUCTURE OF SOME EPOXY MOLECULES BY THE DFT METHOD

2021 ◽  
pp. 32-34
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
E. S. Titova ◽  
A. V. Ignatov ◽  
R. O. Boldyrev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dft Method ◽  
Chemical Calculation ◽  
Functional Theory ◽  
The Density Functional Theory

In this work, we performed a quantum-chemical calculation of some epoxy molecules: 1,2-epoxy-butene, 1,2-epoxy-2-methylpropane, 1,2 epoxyethane by the density functional theory DFT. An optimized geometric and electronic structure of these compounds is obtained. It was found that the studied epoxides belong to the class of very weak СH-acids (pKa = 28-30).

Study on the Effect of Doping on Lattice Constant and Electronic Structure of Bulk AuCu by the Density Functional Theory

2019 ◽  
Vol 11 (02) ◽  
pp. 2030001 ◽  
Author(s):  
Dung Nguyen-Trong ◽  
Cuong Nguyen-Chinh ◽  
Van Duong-Quoc
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Lattice Constant ◽  
Density Of States ◽  
Impurity Concentration ◽  
Density Functional ◽  
Unit Cell ◽  
Functional Theory ◽  
The Density Functional Theory

This paper studies the effect of GGA-PBE, GGA-PBEsol, GGA-PW91, GGA-VWN-BP, LDA-PWC, LDA-VWN parameterized exchange–correlation functionals and Cu impurity concentration on the lattice and electronic properties of bulk AuCu by the Density Functional Theory (DFT). The lattice properties are determined by the lattice constant, the unit cell volume and the total energy on unit cell. The electronic properties are determined by the band gap, the Partial Density of States (PDOS) and the total Density of States (DOS) of materials. The obtained results showed the effect of the interaction potential and the Cu impurity concentration on the lattice structure and the electronic structure of bulk AuCu.

The chemical response of main-group extended solids to formal mixed valency: the case of Li x BC

2007 ◽  
Vol 366 (1862) ◽  
pp. 55-62 ◽  
Author(s):  
A.M Fogg ◽  
G.R Darling ◽  
J.B Claridge ◽  
J Meldrum ◽  
M.J Rosseinsky
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Main Group ◽  
Experimental Measurements ◽  
Functional Theory ◽  
Mixed Valency ◽  
Extended Solids ◽  
Chemical Response

The introduction of mixed valency into extended main-group solids is discussed using the example of hole-doped LiBC, where a combination of experimental measurements and density functional theory calculations is used to understand the observed electronic properties in terms of deviation from the expected rigid-band electronic structure behaviour.

A theoretical investigation on promising acceptor groups for POM-based dyes: from electronic structure to photovoltaic conversion efficiency

2020 ◽  
Vol 8 (1) ◽  
pp. 219-227 ◽  
Author(s):  
Yu Gao ◽  
Wei Guan ◽  
Li-Kai Yan ◽  
Zhong-Min Su
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Photovoltaic Conversion Efficiency ◽  
Acceptor Group ◽  
The Density Functional Theory ◽  
Td Dft

Theoretical calculations based on the density functional theory (DFT) and time-dependent DFT (TD-DFT) were employed to screen efficient acceptor group candidates for POM-based dyes.

scholarly journals Theoretical perspective on the electronic structure and photophysical properties for a series of mixed-carbene tris-cyclometalated iridium(iii) complexes

RSC Advances ◽  
2020 ◽  
Vol 10 (31) ◽  
pp. 18519-18525
Author(s):  
Jiawei Li ◽  
Deming Han ◽  
Jing Gao ◽  
Tong Chen ◽  
Bao Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Photophysical Properties ◽  
Theoretical Perspective ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dependent Density

The electronic structure and photophysical properties of four tris-cyclometalated iridium(iii) complexes have been theoretically investigated by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

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