scholarly journals Density functional theory based electron transport study of coherent tunneling through cyclic molecules containing Ru and Os as redox active centers

2019 ◽  
Vol 99 (11) ◽  
Author(s):  
Xin Zhao ◽  
Robert Stadler
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Density Functional ◽  
Active Centers ◽  
Functional Theory ◽  
Transport Study ◽  
Redox Active ◽  
Cyclic Molecules ◽  
Coherent Tunneling

Strain modulation on spin transport properties of PTB junction with MoC2 electrodes

2021 ◽  
Author(s):  
Yaoxing Sun ◽  
Bei Zhang ◽  
shidong zhang ◽  
Dan Zhang ◽  
Jiwei Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Functional Theory ◽  
Spintronic Devices ◽  
Spin Polarized ◽  
Electron Transport Properties ◽  
Strain Modulation

Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

scholarly journals Mitigating oxygen release in anionic-redox-active cathode materials by cationic substitution through rational design

2018 ◽  
Vol 6 (47) ◽  
pp. 24651-24659 ◽  
Author(s):  
Thomas A. Wynn ◽  
Chengcheng Fang ◽  
Minghao Zhang ◽  
Haodong Liu ◽  
Daniel M. Davies ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Materials ◽  
Density Functional ◽  
Rational Design ◽  
Oxygen Release ◽  
Functional Theory ◽  
Layered Oxide ◽  
Substitutional Doping ◽  
Redox Active ◽  
Cationic Substitution

Density functional theory is coupled with experiment to explore the ability of substitutional doping to improve oxygen stability in Li-rich layered oxide bulk.

scholarly journals SYNTHESIS, ANTIMICROBIAL EVALUATION, DENSITY FUNCTIONAL THEORY, AND DOCKING STUDIES OF SOME NEW 2-MERCAPTO PYRIMIDINE SCHIFF BASES

2019 ◽  
pp. 496-502 ◽  
Author(s):  
SAHAR B. AL-JUBOORI ◽  
AMMAR A. RAZZAK MAHMOOD
Keyword(s):  
Density Functional Theory ◽  
Antibacterial Activity ◽  
Antifungal Activity ◽  
Molecular Orbital ◽  
Density Functional ◽  
Resonance Spectroscopy ◽  
Pyrimidine Derivatives ◽  
Active Centers ◽  
Functional Theory ◽  
Aspergillus Fumigates

Objective: Pyrimidine derivatives are reported to possess antibacterial, antifungal, anticancer, and anticonvulsant activities. Encouraged by this remarks, we decided to synthesize novel compounds of new 2-macraptopyrimidine linked to Schiffs̕ bases. Methods: The present work involves the synthesis of new 2-mercaptopyrimidine linked to Schiffs̕ bases. The starting, 2-mercaptopyrimidine, compound (1) reacted with thiourea to afford the corresponding 1-(pyrimidin-2-yl) thiourea (2). Then compound (2) was used as the key intermediate to prepare the -1-(2-hydroxy benzylidene)-3-(pyrimidin-2-yl) thiourea (3), and (1-benzylidine)-3-(pyrimidin-2-yl) thiourea (4), through the reaction with 2-hydroxybenzaldehyde, and benzaldehyde, respectively. Results: All the synthesized compounds were characterized by Fourier-transform infrared and1H-nuclear magnetic resonance spectroscopy. The synthesized derivatives were screened for their in vitro, antibacterial activity against two Gram-positive bacteria: Bacillus subtilis and Staphylococcus aureus and four Gram-negative bacteria: Klebsiella pneumoniae, Escherichia coli, and Salmonella typhi, and the results showed that most of them have good antibacterial activity. While their antifungal activity against three fungi species (Aspergillus fumigates, Aspergillus niger, Aspergillus terrus and Rhizopus) revealed that compounds (2-4) displayed the most potent antifungal activity. Density functional theory (DFT) calculations for the synthesized 2-mercapto pyrimidine derivatives were conducted, using a molecular structure with optimized geometry. Highest occupied molecular orbital/lowest unoccupied molecular orbital energies and structures are demonstrated. Conclusion: The antimicrobial activity indicates that compounds (3) and (4) are the most active than the compounds (1) and (2). Molecular docking revealed that compounds (3) and (4), with bulky phenyl groups are essential to blocking the active centers of glucose -6-phosphate synthase in the bacteria and fungi.

Redox-Active Heteroacene Chromophores Derived from a Non-Linear Aromatic Diimide

2019 ◽  
Author(s):  
Stella Luo ◽  
Kellie Stellmach ◽  
Stella Ikuzwe ◽  
Dennis Cao
Keyword(s):  
Density Functional Theory ◽  
Nucleophilic Substitution ◽  
Building Block ◽  
Density Functional ◽  
Organic Materials ◽  
Density Functional Theory Calculations ◽  
Differential Pulse ◽  
Fine Tuning ◽  
Functional Theory ◽  
Redox Active

<div>This work describes a three-step chromatography-free protocol for the synthesis of a novel organic materials</div><div>building block, dichlorinated mellophanic diimide (MDI), that is shown to undergo nucleophilic substitution</div><div>with a variety of ortho disubstituted benzenes to yield a series of chromophores. Furthermore, 1,2,4,5-</div><div>tetrasubstituted benzenes can be used to synthesize tetraimide heteropentacene derivatives endcapped by</div><div>MDI motifs. The fine-tuning effects of heteroatom identity were investigated by UV-Vis and fluorescence</div><div>spectroscopy, cyclic and differential pulse voltammetries, and density functional theory calculations. Oxidation</div><div>of diamino MDI derivatives yields di- and tetraimide functionalized azaacenes with significantly lowered LUMO</div><div>levels (down to –4.49 eV), narrowed bandgaps (down to 1.81 eV), and high molar absorptivities (up to 84,000</div><div>M<sup>–1</sup> cm<sup>–1</sup>).</div>

Optical fingerprints and electron transport properties of DNA bases adsorbed on monolayer MoS2

RSC Advances ◽  
2016 ◽  
Vol 6 (65) ◽  
pp. 60223-60230 ◽  
Author(s):  
Munish Sharma ◽  
Ashok Kumar ◽  
P. K. Ahluwalia
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Dna Bases ◽  
Monolayer Mos2 ◽  
Functional Theory ◽  
Electron Transport Properties

Electronic, optical and transport properties of DNA nucleobase adsorbed on monolayer MoS2 has been investigated using density functional theory.

Sign in / Sign up

Export Citation Format

Share Document