Results 1 to 10 of about 598,469 (201)

Interactive Chemical Reactivity Exploration [PDF]

ChemPhysChem, 2014
Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might
Alain C Vaucher, Stéphane Redon, Markus Reiher   +2 more
exaly   +9 more sources

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

Frontiers in Chemistry, 2022
In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory.
Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E. A. Chapman, Shubin Liu, Christophe Morell, Tatiana Gómez, Carlos Cárdenas, Carlos Cárdenas, Paul W. Ayers   +9 more
doaj   +3 more sources

The Chemical Reactivity of Membrane Lipids. [PDF]

Chem Rev
It is well-known that aqueous dispersions of phospholipids spontaneously assemble into bilayer structures. These structures have numerous applications across chemistry and materials science and form the fundamental structural unit of the biological membrane.
Duché G, Sanderson JM.
europepmc   +3 more sources

Extracting Value from Marine and Microbial Natural Product Artifacts and Chemical Reactivity [PDF]

Marine Drugs
Natural products are and continue to be a remarkable resource, rich in structural diversity, and endowed with valuable chemical and biological properties that have advanced both science and society.
Mark S. Butler, Robert J. Capon
doaj   +2 more sources

Describing Chemical Reactivity with Frontier Molecular Orbitalets [PDF]

Jacs Au, 2022
Jincheng Yu, Neil Qiang Su, Weitao Yang   +2 more
exaly   +2 more sources

Editorial: Chemical reactivity and solution structure [PDF]

Frontiers in Chemistry, 2023
Leonid O. Kononov, Koichi Fukase, Nikolai F. Bunkin   +2 more
doaj   +2 more sources

Supramolecular approaches to mediate chemical reactivity [PDF]

Beilstein Journal of Organic Chemistry, 2022
Pablo Ballester, Qi-Qiang Wang, Carmine Gaeta   +2 more
doaj   +2 more sources

Hydrophobic interactions and chemical reactivity [PDF]

Organic & Biomolecular Chemistry, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
Otto, Sijbren, Engberts, Jan B.F.N.
openaire   +3 more sources

Diiron Aminocarbyne Complexes with NCE⁻ Ligands (E = O, S, Se)

Molecules, 2023
Diiron μ-aminocarbyne complexes [Fe2Cp2(NCMe)(CO)(μ-CO){μ-CN(Me)(R)}]CF3SO3 (R = Xyl, [1aNCMe]CF3SO3; R = Me, [1bNCMe]CF3SO3; R = Cy, [1cNCMe]CF3SO3; R = CH2Ph, [1dNCMe]CF3SO3), freshly prepared from tricarbonyl precursors [1a–d]CF3SO3, reacted with ...
Giulio Bresciani, Stefano Zacchini, Guido Pampaloni, Marco Bortoluzzi, Fabio Marchetti   +4 more
doaj   +1 more source

Thermodynamic and reactivity descriptors Studies on the interaction of Flutamide anticancer drug with nucleobases: A computational view [PDF]

Chemical Review and Letters, 2021
< p>In this work, the interaction between Flutamide (FLU) anticancer drug with nucleobases such as cytosine, thymine, uracil, and adenine was studied by density functional theory (DFT) methods from a thermodynamic point of view. The Gibbs free energy (ΔG)
Maedeh Kamel, Kamal Mohammadifard
doaj   +1 more source