Results 231 to 240 of about 11,397,539 (252)

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 Omega
Mallick S.
europepmc   +1 more source

Divergent construction of Ni and Fe-Al-H assemblies.

Chem Commun (Camb)
Gipper JR, Gour K, Bhuvanesh N, Shoshani MM.   +3 more
europepmc   +1 more source

Stability and reactivity of Fe-DCA 2D metal-organic frameworks on chemically inert graphene support. [PDF]

RSC Adv
Hrůza D, Planer J, Lesovský T, Jabeen A, Čechal J, Jakub Z.   +5 more
europepmc   +1 more source

d¹ Imidate-umpolung addition to activated imines for the asymmetric synthesis of amino acid derivatives: a combined DFT and experimental study. [PDF]

RSC Adv
Quintavalla A, Savini EB, di Remigio S, Lombardo M.   +3 more
europepmc   +1 more source

Simplified theory to predict contact ion pair formation in electrolyte mixtures containing hydroxylammonium nitrate. [PDF]

PLoS One
Shaw B.
europepmc   +1 more source

The challenges of direct Claisen-Schmidt condensation in the synthesis of polyhydroxylated bischalcones: experimental results supported by DFT calculations. [PDF]

Beilstein J Org Chem
Pereira R, Nolasco MM, Silva VLM, Fernandes E.   +3 more
europepmc   +1 more source

Visible-Light-Promoted O-Glycosylation Mediated by Halogen Bonding of Selenoglycosides to the Diphenyliodonium Ion. [PDF]

Org Lett
Pradeep V, Mimi A, Descoubes M, Valenzuela EA, Lee S, Milet A, Ragains JR.   +6 more
europepmc   +1 more source

Chemical Reactivity From a Conceptual Density Functional Theory Perspective

Journal of the Indian Chemical Society, 2021
Chemical reactivity is discussed in terms of various conceptual density functional theory based global and local reactivity descriptors like electronegativity, chemical hardness and softness (and their local variants), chemical potential, polarizability,
Pratim K Chattaraj, Ranita Pal
exaly   +2 more sources

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Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents

Frontiers in Chemistry, 2022
Tatiana Gomez, Shubin Liu, Carlos Cárdenas   +2 more
exaly  

Density Functional Theory, Chemical Reactivity, and the Fukui Functions

Foundations of Chemistry, 2022
Renato Pucci, Giuseppe Angilella
exaly