Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

2017 ◽  
Vol 19 (3) ◽  
pp. 1896-1908 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Jahanshahi ◽  
M. Darvish Ganji ◽  
M. H. Kiani
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Amino Acid ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Studies ◽  
Functional Theory ◽  
Zwitterionic Form ◽  
Hexagonal Sheets

In the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of density functional theory (DFT) calculations.

scholarly journals Experimental and Computational Studies Unraveling the Peculiarity of Enolizable Oxoesters in the Organocatalyzed Mannich-Type Addition to Cyclic N-Acyl Iminium Ions

Molecules ◽  
2020 ◽  
Vol 25 (8) ◽  
pp. 1903
Author(s):  
Andrea Menichetti ◽  
Sebastiano Di Pietro ◽  
Valeria Di Bussolo ◽  
Lucilla Favero ◽  
Mauro Pineschi
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Studies ◽  
Significant Drop ◽  
Functional Theory ◽  
Aliphatic Aldehydes ◽  
Facial Selectivity ◽  
Iminium Ions

γ− and δ-Oxoesters are easily available starting materials that have been sparingly used in some organocatalyzed reactions proceeding with a high enantioselectivity. In our experimentation we found that the use of these compounds as the enolizable (nucleophilic) component in organocatalyzed Mannich-type reactions using in situ-generated cyclic N-acyl iminium ions gave low diastereoselectivity and low to moderate values of enantioselectivity. This significant drop of facial selectivity with respect to simple aliphatic aldehydes has been rationalized by means of density functional theory (DFT) calculations.

Theoretical investigation of properties of boron nitride nanocages and nanotubes as high-performance anode materials for lithium-ion batteries

2017 ◽  
Vol 95 (6) ◽  
pp. 687-690 ◽  
Author(s):  
Meysam Najafi
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Lithium Ion Batteries ◽  
Adsorption Energy ◽  
Anode Materials ◽  
High Performance ◽  
Density Functional ◽  
Lithium Ion ◽  
Functional Theory

In this paper, applications of B30N30, B36N36, BNNT(8, 0), and BNNT(10, 0) as anode materials for lithium-ion batteries were investigated by density functional theory (DFT) calculations. Results show that the average values of voltage cell (Vcell) and adsorption energy (Ead) of BNNT(8, 0) and BNNT(10, 0) were higher than B30N30 and B36N36 by approximately 0.405 V and 5.25 kcal/mol, respectively. The F functionalization of studied nanostructures as a strategy to improve the performance of these systems as anode materials of lithium-ion batteries was investigated. Results show that the F functionalization of studied nanostructures increases the average values of Vcell and Ead by approximately 0.182 V and 8.89 kcal/mol, respectively. Obtained results propose that F functionalized B36N36 and BNNT(10, 0) have larger Vcell and Ead values, and therefore, these nanostructures have a higher potential as anode materials for the lithium-ion battery.

Investigation of Mo Defects in 4H-SiC by Means of Density Functional Theory

2016 ◽  
Vol 858 ◽  
pp. 261-264 ◽  
Author(s):  
András Csóré ◽  
Andreas Gällström ◽  
Erik Janzén ◽  
Ádám Gali
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Near Infrared ◽  
Functional Theory ◽  
Suitable Candidate ◽  
Microscopic Models

We investigated Molybdenum (Mo) defects in 4H silicon carbide (SiC). This system can be suitable candidate for in vivo biomarker applications since it shows photoluminescence (PL) in the near-infrared (NIR) region. In order to reveal the origin of this Mo-related PL center we carried out ab initio density functional theory (DFT) calculations on two microscopic models.

A first-principles study on alkaline earth metal atom substituted monolayer boron nitride (BN)

2017 ◽  
Vol 5 (32) ◽  
pp. 8112-8127 ◽  
Author(s):  
Rafique Muhammad ◽  
Yong Shuai ◽  
He-Ping Tan
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Boron Nitride ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Functional Theory

This paper presents first-principles density functional theory (DFT) calculations for the structural, electronic, magnetic and optical properties of monolayer boron nitride (BN) doped with different alkaline earth metal (AEM) atoms.

Density Functional Theory Study of Antioxidant Adsorption onto Single- Wall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

2019 ◽  
Vol 22 (7) ◽  
pp. 470-482
Author(s):  
Samereh Ghazanfary ◽  
Fatemeh Oroojalian ◽  
Rezvan Yazdian-Robati ◽  
Mehdi Dadmehr ◽  
Amirhossein Sahebkar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Vitamin C ◽  
Electric Field ◽  
External Electric Field ◽  
Lipoic Acid ◽  
Density Functional ◽  
Cell Interaction ◽  
Boron Nitride Nanotubes ◽  
Functional Theory

Background: Boron Nitride Nanotubes (BNNTs) have recently emerged as an interesting field of study, because they could be used for the realization of developed, integrated and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and cell targeting. Aim and Objective: With a purpose of increasing the field of BNNT for drug delivery, a theoretical investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants using (9, 0) zigzag BNNTs is shown using density functional theory. Methods: The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/ DNP (fine) level of theory. Results: In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy values in the presence of external electric field are considerably increased. Conclusion: The external electric field is an appropriate technique for adsorbing and storing antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a proper method for controlling release rate of drugs.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

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