Synthesis of industrial by-product based polymeric additive for use of non-coking coal in metallurgical coke making and a combined density functional theory assessment of molecular mechanism in fluidity development

Soft Matter ◽  
2021 ◽  
Author(s):  
Soumitra Ghorai ◽  
Kaushik Sen ◽  
Debjani Nag ◽  
Pratik Swarup Dash
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanism ◽  
Density Functional ◽  
Industrial Sector ◽  
Research Area ◽  
Metallurgical Coke ◽  
Polymeric Additive ◽  
Functional Theory ◽  
Coking Coal

Recently, utilization of inferior grade coal for production of fuel based material i.e. metallurgical coke is an exciting research area in industrial sector because of the limited reserve of prime...

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)...

scholarly journals Molecular mechanism of lytic polysaccharide monooxygenases

2018 ◽  
Vol 9 (15) ◽  
pp. 3866-3880 ◽  
Author(s):  
Erik Donovan Hedegård ◽  
Ulf Ryde
Keyword(s):  
Density Functional Theory ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Molecular Mechanism ◽  
Density Functional ◽  
Functional Theory ◽  
Lytic Polysaccharide Monooxygenases ◽  
Polysaccharide Monooxygenases

The lytic polysaccharide monooxygenases (LPMOs) are copper metalloenzymes that can enhance polysaccharide depolymerization through an oxidative mechanism and hence boost generation of biofuel from e.g. cellulose. By employing density functional theory in a combination of quantum mechanics and molecular mechanics (QM/MM), we report a complete description of the molecular mechanism of LPMOs.

The molecular mechanism of palladium-catalysed cyanoesterification of methyl cyanoformate onto norbornene

2016 ◽  
Vol 45 (18) ◽  
pp. 7786-7793 ◽  
Author(s):  
Takuya Ishitsuka ◽  
Yasuhiro Okuda ◽  
Robert K. Szilagyi ◽  
Seiji Mori ◽  
Yasushi Nishihara
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Surface Investigation ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Molecular Mechanism ◽  
Density Functional ◽  
Energy Surface ◽  
Functional Theory

Density functional theory-based potential energy surface investigation revealed that the reaction mechanism of palladium-catalysed cyanoesterification onto norbornene (NBE) proceeds through exclusive exo-coordination, regioselective olefin insertion first into the Pd–COOR bond, and reduction elimination to form the subsituted NBE.

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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