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
Bosson, Mael +4 more
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Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents [PDF]
Frontiers in Chemistry, 2022 Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner.
Ramón Alain Miranda-Quintana +9 more
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Extracting Value from Marine and Microbial Natural Product Artifacts and Chemical Reactivity [PDF]
Marine DrugsNatural 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
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Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles [PDF]
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 +9 more
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Editorial: Chemical reactivity and solution structure [PDF]
Frontiers in Chemistry, 2023 Leonid O. Kononov +2 more
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Supramolecular approaches to mediate chemical reactivity [PDF]
Beilstein Journal of Organic Chemistry, 2022 Pablo Ballester +2 more
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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 +4 more
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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
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Carbon Recycling Through CO2-Conversion for Stepping Toward a Cyclic-C Economy. A Perspective
Frontiers in Energy Research, 2020 The conversion of CO2 into added value chemicals, materials and fuels is a case of transition from the linear to the cyclic-C economy, a necessary change for stopping the putative negative effect of CO2 on climate and the environment.
Michele Aresta +2 more
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Frontiers in Chemistry, 2022 Hydrogel biomaterials in combination with living cells are applied in cell biology, tissue engineering and regenerative medicine. In particular, poly(acrylamide) (PAM) hydrogels are frequently used in cell biology laboratories as soft substrates for 2D ...
Alexis Wolfel +2 more
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