Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide [PDF]
Frontiers in Chemistry, 2022 Francisco J Meléndez +2 more
exaly +2 more sources
Data-Derived Conceptual DFT Nucleophilicity Index. [PDF]
J Phys Chem AThe accurate characterisation of nucleophilicity has attracted the attention of research groups worldwide for many years. So far, no universally applicable descriptor that correlates closely with experimental observations has been established. In this study, the behaviour of the two conceptual DFT nucleophilicity indices is examined for a broad set of ...
Fliszkiewicz B, Suska H, Popiel S.
europepmc +2 more sources
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
doaj +2 more sources
Extending conceptual DFT to include external variables: the influence of magnetic fields. [PDF]
Chem Sci, 2022 An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant reactivity.
Francotte R +4 more
europepmc +6 more sources
On the Predictive Power of Chemical Concepts
CHIMIA, 2021 Many chemical concepts can be well defined in the context of quantum chemical theories. Examples are the electronegativity scale of Mulliken and Jaffé and the hard and soft acids and bases concept of Pearson.
Stephanie A. Grimmel, Markus Reiher
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Orbital: The Electronic Journal of Chemistry, 2021 In the present work, a combined approach based on conceptual-DFT formalism and molecular docking simulations were performed to investigate the chemical reactivity of six Benzodiazepine analogs. Chemical reactivity descriptors derived from the conceptual
Rachida Djebaili +6 more
doaj +3 more sources
A conceptual DFT study of the molecular properties of glycating carbonyl compounds. [PDF]
Chem Cent J, 2017 Several glycating carbonyl compounds have been studied by resorting to the latest Minnesota family of density functional with the objective of determinating their molecular properties. In particular, the chemical reactivity descriptors that arise from conceptual density functional theory and chemical reactivity theory have been calculated through a ...
Frau J, Glossman-Mitnik D.
europepmc +6 more sources
Conceptual DFT Descriptors of Amino Acids With Potential Corrosion Inhibition Properties Calculated With the Latest Minnesota Density Functionals [PDF]
Frontiers in Chemistry, 2017 Daniel Glossman-Mitnik, Juan Frau
exaly +2 more sources
Dissolution of Alumina in Cryolite Melts: A Conceptual DFT Study
Turkish Journal of Physics, 2022 Interactions between alumina and cryolite clusters were investigated using chemical reactivity descriptors based on Conceptual DFT such as global hardness, $\eta$, global softness, $S$, fukui functions, $f$, and local softness, $s$. Hard and Soft Acids and Bases (HSAB) Principle was applied for identifying clusters that are most likely to interact with
Özen, Alimet Sema, Akdeniz, Zehra
openaire +2 more sources
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
Pharmaceuticals, 2022 The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness ...
Paul Geerlings
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