Density Functional Theory (DFT) modelling of C60 and N@C60

10.5580/1034 ◽  
2009 ◽  
Vol 3 (1) ◽  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Dft Modelling

scholarly journals DFT Modelling of Tripeptides (Lysine-Tryptophan-Lysine) Interacting with Single Walled Carbon Nanotubes

2010 ◽  
Vol 7 (3) ◽  
pp. 870-874 ◽  
Author(s):  
Navaratnarajah Kuganathan
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Single Walled Carbon Nanotubes ◽  
Binding Energies ◽  
Functional Theory ◽  
Model Calculations ◽  
Walled Carbon Nanotubes ◽  
Dft Modelling ◽  
Covalent Nature

Model calculations are performed to predict the nature of interaction between SWNT and a tripeptide (Lys-Trp-Lys) and to calculate the binding energies and charge transfer between these two species using density functional theory. DFT calculations indicate that the interaction is of a non covalent nature. Minimal charge transfer is observed between SWNT and Lys-Trp-Lys.

scholarly journals A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP2

2016 ◽  
Vol 18 (31) ◽  
pp. 21296-21304 ◽  
Author(s):  
P. J. Knijn ◽  
P. J. M. van Bentum ◽  
C. M. Fang ◽  
G. J. Bauhuis ◽  
G. A. de Wijs ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Density Functional ◽  
Nmr Spectra ◽  
Functional Theory ◽  
Dft Modelling ◽  
Nuclear Magnetic

NMR spectra of InGaP2, dependent on coordination and disorder. Experimental (left) and DFT modelling (right).

scholarly journals DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges

2020 ◽  
Vol 22 (19) ◽  
pp. 10412-10425 ◽  
Author(s):  
Kevin Leung
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Lithium Batteries ◽  
Material Properties ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Functional Theory ◽  
Storage Devices ◽  
Dft Modelling

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades.

scholarly journals Synthesis and Characterization of a New Organocatalytic Biosourced Surfactant

2021 ◽  
Vol 2 (2) ◽  
pp. 335-342
Author(s):  
Clément Giry ◽  
David Bertrand ◽  
Alexandre Pierret ◽  
Emeline Vedrenne ◽  
Corinne Lacaze-Dufaure ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Light Scattering ◽  
Dynamic Light Scattering ◽  
Green Chemistry ◽  
Density Functional ◽  
Molecular Organization ◽  
Synthesis And Characterization ◽  
Functional Theory ◽  
Dft Modelling

This article describes the synthesis of a new bio-based organocatalytic surfactant. The nine steps of the synthesis were optimized, fully respecting the principles of green chemistry. The surfactant aspect was then evaluated with the use of tensiometric studies. The molecular organization of the surfactant in vesicles in an aqueous medium was characterized by Dynamic Light Scattering (DLS) and confirmed using Density Functional Theory (DFT) modelling.

scholarly journals Synthesis and Conformational Analysis of Naphthoxazine-Fused Phenanthrene Derivatives

Molecules ◽  
2020 ◽  
Vol 25 (11) ◽  
pp. 2524 ◽  
Author(s):  
Khadija Belasri ◽  
Leila Topal ◽  
Matthias Heydenreich ◽  
Andreas Koch ◽  
Erich Kleinpeter ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Conformational Analysis ◽  
Density Functional ◽  
Mannich Bases ◽  
Ring Closure ◽  
Quinone Methides ◽  
Functional Theory ◽  
Conformational Studies ◽  
Nmr Structures ◽  
Dft Modelling

The synthesis of new phenanthr[9,10-e][1,3]oxazines was achieved by the direct coupling of 9-phenanthrol with cyclic imines in the modified aza-Friedel–Crafts reaction followed by the ring closure of the resulting bifunctional aminophenanthrols with formaldehyde. Aminophenanthrol-type Mannich bases were synthesised and transformed to phenanthr[9,10-e][1,3]oxazines via [4 + 2] cycloaddition. Detailed NMR structural analyses of the new polyheterocycles as well as conformational studies including Density Functional Theory (DFT) modelling were performed. The relative stability of ortho-quinone methides (o-QMs) was calculated, the geometries obtained were compared with the experimentally determined NMR structures, and thereby, the regioselectivity of the reactions has been assigned.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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