Results 21 to 30 of about 22,644 (262)
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, η, 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 alumina ...
Özen, Alimet Sema, Akdeniz, Zehra
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A bird's-eye view of density-functional theory [PDF]
, 2006 This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of Sao Paulo at Sao Carlos, Brazil, and at the VIII'th Summer School on Electronic Structure of the Brazilian Physical Society.
Capelle, Klaus
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Minimum Magnetizability Principle [PDF]
, 2006 A new electronic structure principle, viz. the minimum magnetizability principle (MMP) has been proposed and also has been verified through ab initio calculations, to extend the domain of applicability of the conceptual density functional theory (DFT) in
Chattaraj, Pratim Kumar +3 more
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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.
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3D QSAR based on conceptual DFT molecular fields: Antituberculotic activity [PDF]
Journal of Molecular Structure: THEOCHEM, 2010 Abstract We describe the use of conceptual DFT based quantum chemical molecular fields for three-dimensional quantitative structure–activity relations (3D QSARs) and compare this new approach with the use of the default molecular property fields. The use of the new molecular fields in 3D QSAR is investigated by an application in the field of drug ...
Van Damme, Sofie, Bultinck, Patrick
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Main Group Metal Chemistry, 2016 The quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H2L) at the B3LYP/6-31G(d,p)/LANL2DZ(Sn) level of theory without any symmetry constraint.
Pokharia Sandeep +4 more
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Perfect reconstruction QMF banks for two-dimensional applications [PDF]
, 1987 A theory is outlined whereby it is possible to design a M x N channel two-dimensional quadrature mirror filter bank which has perfect reconstruction property. Such a property ensures freedom from aliasing, amplitude distortion, and phase distortion.
Vaidyanathan, P. P.
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Molecular quantum similarity using conceptual DFT descriptors
Journal of Chemical Sciences, 2005 This paper reports a Molecular Quantum Similarity study for a set of congeneric steroid molecules, using as basic similarity descriptors electron density ρ(r), shape function σ(r), the Fukui functions f+(r) and f−(r) and local softness s+(r) and s−(r).
Patrick Bultinck, Ramon Carbó-Dorca
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Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors
Molecules, 2017 Several compounds with the known ability to perform as inhibitors of advanced glycation endproducts (AGE) have been studied with Density Functional Theory (DFT) through the use of ...
Juan Frau, Daniel Glossman-Mitnik
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A conceptual DFT approach towards analysing toxicity
Journal of Chemical Sciences, 2005 The applicability of DFT -based descriptors for the development of toxicological structure - activity relationships is assessed. Emphasis in the present study is on the quality of DFT -based descrip- tors for the development of toxicological QSARs and, more specifically, on the potential of the electrophili - city concept in predicting toxicity of ...
U. Sarkar +5 more
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