Results 31 to 40 of about 487,810 (325)
Valence atom with bohmian quantum potential: the golden ratio approach
Chemistry Central Journal, 2012 Background The alternative quantum mechanical description of total energy given by Bohmian theory was merged with the concept of the golden ratio and its appearance as the Heisenberg imbalance to provide a new density-based description of the valence ...
Putz Mihai V
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Control of oxidation and spin state in a single-molecule junction [PDF]
, 2018 The oxidation and spin state of a metal–organic molecule determine its chemical reactivity and magnetic properties. Here, we demonstrate the reversible control of the oxidation and spin state in a single Fe porphyrin molecule in the force field of the ...
Braun, Lukas +6 more
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, 2018 This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the Solvation Model based on Density (SMD) for the computation of the structure, molecular properties and ...
J. Frau +2 more
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Frontiers in Chemistry, 2020 Noble gas can be no noble in certain situations from the perspective of structure, bonding, and reactivity. These situations could be extreme experimental conditions or others.
Meng Li +6 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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Theoretical study of chemical reactivity descriptors of some repurposed drugs for COVID-19
MRS Advances, 2023 This study focuses on computational studies of chemical reactivity descriptors of some proposed drugs for COVID-19. Density functional theory calculations were used to optimize the structure and investigate the frontier orbitals and the chemical ...
R. Morad, M. Akbari, M. Maaza
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A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell molecules [PDF]
, 2016 Indexación: Wiley Online Library. Online Version of Record published before inclusion in an issue http://onlinelibrary.wiley.com/doi/10.1002/jcc.24453/fullBy means of the conceptual density functional theory, the so-called dual descriptor (DD) has been ...
Martínez-Araya, Jorge I.
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Journal of Chemistry, 2018 This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity
Juan Frau, Daniel Glossman-Mitnik
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A new insight into the oxidative mechanism of caffeine and related methylxanthines in aprotic medium: May caffeine be really considered as an antioxidant? [PDF]
, 2018 Background: Antioxidant properties have been recently suggested for caffeine that seems showing protective effects against damages caused by oxidative stress. In particular, a HO% scavenging activity has been ascribed to caffeine. Even if the oxidation
Curulli, Antonella +3 more
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International Journal of Molecular Sciences, 2020 In this work, three computational methods (Hatree-Fock (HF), Møller–Plesset 2 (MP2), and Density Functional Theory (DFT)) using a variety of basis sets are used to determine the atomic and molecular properties of dihydrothiouracil-based ...
Mohamed Elsayed Elshakre +3 more
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