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4 articles related to "Density Functional Dft Calculations"

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Articles

Original Research

Published on 13 Jul 2022

Mechanistic Kinetic Analysis of Fast Pyrolysis of Vanillin to Primary Phenols

in Bioenergy and Biofuels

Attada Yerrayya
Upendra Natarajan
Ravikrishnan Vinu

Frontiers in Energy Research

doi 10.3389/fenrg.2022.907505

2,623 views
3 citations

Original Research

Published on 15 Feb 2022

Molecular Structural, Hydrogen Bonding Interactions, and Chemical Reactivity Studies of Ezetimibe-L-Proline Cocrystal Using Spectroscopic and Quantum Chemical Approach

in Theoretical and Computational Chemistry

Preeti Prajapati
Jaya Pandey
Poonam Tandon
Kirti Sinha
Manishkumar R. Shimpi

Frontiers in Chemistry

doi 10.3389/fchem.2022.848014

7,780 views
20 citations

Original Research

Published on 17 Apr 2023

Density functional modeling of the binding energies between aluminosilicate oligomers and different metal cations

in Structural Materials

Kai Gong
Kengran Yang
Claire E. White

Frontiers in Materials

doi 10.3389/fmats.2023.1089216

6,543 views
17 citations

Original Research

Published on 30 Oct 2018

Does Substrate Positioning Affect the Selectivity and Reactivity in the Hectochlorin Biosynthesis Halogenase?

in Theoretical and Computational Chemistry

Amy Timmins
Nicholas J. Fowler
Jim Warwicker
Grit D. Straganz
Sam P. de Visser

Frontiers in Chemistry

doi 10.3389/fchem.2018.00513

6,722 views
47 citations