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In Silico Structure-Reactivity Analysis of Lignin-Derived Phenolics: O-H Bond Dissociation Enthalpies, Spin Delocalization, and a Propagator/Terminator Framework for Antifungal-Relevant Activity. [PDF]
ACS OmegaMallick S.
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Coordination Chemistry of Single-Atom Catalysts in Expediating Kinetics for Advanced Lithium-Sulfur Batteries. [PDF]
Adv Sci (Weinh)Chen P +7 more
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Design, Synthesis, and Dft Analysis of Benzaldehyde-Based Ethynyl-Functionalized Donor-Acceptor Dicyanomethyl Derivatives. [PDF]
ACS OmegaCalis Karatekin H.
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Tetrahedron, 2017
Abstract The key role of the Global Electron Density Transfer (GEDT) in polar cycloaddition reactions is analysed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the MPWB1K/6-311G(d) computational level. A comparative MEDT study of the non-polar Diels-Alder reaction between cyclopentadiene (Cp)
Luis R. Domingo +2 more
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Abstract The key role of the Global Electron Density Transfer (GEDT) in polar cycloaddition reactions is analysed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the MPWB1K/6-311G(d) computational level. A comparative MEDT study of the non-polar Diels-Alder reaction between cyclopentadiene (Cp)
Luis R. Domingo +2 more
openaire +3 more sources
Journal of Molecular Modeling
Lewis acid catalysis plays a central role in controlling the reactivity and selectivity of pericyclic reactions by polarizing the reacting fragments and stabilizing the corresponding transition states. In this work, the endo reaction pathway is examined in the absence of catalysis and in the presence of the Lewis acids BF3 and AlCl3 to clarify how ...
Lalhruaitluangi Vanchhawng +5 more
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Lewis acid catalysis plays a central role in controlling the reactivity and selectivity of pericyclic reactions by polarizing the reacting fragments and stabilizing the corresponding transition states. In this work, the endo reaction pathway is examined in the absence of catalysis and in the presence of the Lewis acids BF3 and AlCl3 to clarify how ...
Lalhruaitluangi Vanchhawng +5 more
openaire +2 more sources
Multi-Electron Transfer Electrode Materials for High-Energy-Density Flow Batteries
Next Energy, 2023Changkun Zhang, Xianfeng Li
exaly
Global Patterns in Excess Body Weight and the Associated Cancer Burden
Ca-A Cancer Journal for Clinicians, 2019Ahmedin Jemal +2 more
exaly