Results 11 to 20 of about 12,606 (263)
Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications [PDF]
EntropyInformation-theoretic approach (ITA) has emerged as a powerful density-based framework for interpreting molecular structure, stability, and reactivity within density functional theory (DFT). By treating the electron density as a probability distribution,
Arpita Poddar, Pratim Kumar Chattaraj
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New Dual Descriptor for Chemical Reactivity
The Journal of Physical Chemistry A, 2004 In this paper, a new dual descriptor for nucleophilicity and electrophilicity is introduced. The new index is defined in terms of the variation of hardness with respect to the external potential, and it is written as the difference between nucleophilic and electrophilic Fukui functions, thus being able to characterize both reactive behaviors.
Morell, Christophe +2 more
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Heterogeneous Intramolecular Electric Field as a Descriptor of Diels–Alder Reactivity [PDF]
The Journal of Physical Chemistry A, 2020 External electric fields have proven to be an effective tool in catalysis, on par with pressure and temperature, affecting the thermodynamics and kinetics of a reaction. However, fields in molecules are complicated heterogeneous vector objects, and there is no universal recipe for grasping the exact features of these fields that implicate reactivity.
Matthew Hennefarth +1 more
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Química Nova, 2013 Density functional theory was used to investigate the global and local reactivity of some cis-platinum(II) complexes including anticancer drugs, such as cisplatin and carboplatin.
Jesús M. López +2 more
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Conceptual DFT as a chemoinformatics tool for the study of the Taltobulin anticancer peptide
BMC Research Notes, 2019 Objective A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structure of the Taltobulin anticancer peptide.
Norma Flores-Holguín +2 more
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Molecules, 2019 This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT,
Juan Frau +2 more
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Advanced Science, 2022 At present, alloys have broad application prospects in heterogeneous catalysis, due to their various catalytic active sites produced by their vast element combinations and complex geometric structures.
Ze Yang, Wang Gao
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Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective [PDF]
Journal of the Serbian Chemical Society, 2022 Glycerol (G) is the major co-product in the transesterification process of biodiesel. As clean energy demand increases, the production of G also increases and new ways of re-using it are needed.
Diaz-Ballote Luis +4 more
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On the influence of dynamical effects on reactivity descriptors [PDF]
Chemical Physics Letters, 2019 Abstract In this paper, we investigate the role of structural dynamical effects on reactivity properties of selected Michael acceptors. To this aim, quantum molecular dynamics simulations were performed. Conceptual density functional theory descriptors were then evaluated on selected snapshots, providing statistical indicators suitable to assess the ...
Hoffmann, Guillaume +2 more
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Heliyon, 2022 We are reporting theoretical concepts and biological activity of benomyl using different techniques. The molecular orbital contributions are studied by using Total Density of States (TDOS) analysis.
G.P. Sheeja Mol +2 more
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