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3D QSAR based on conceptual DFT molecular fields: Antituberculotic activity [PDF]
Computational and Theoretical Chemistry, 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 ...
Sofie Van Damme, Patrick Bultinck
exaly +2 more sources
Conceptual DFT and Excited States
, 2022 5.1 Introduction Conceptual density functional theory (DFT) [1-3], by its explicit dependence over the first Hohenberg-Kohn theorem [4], is a ground state theory. Therefore, the very purpose of this chapter may then seem out of scope of conceptual DFT. How can one include excited states in a ground state only representation? And for which aim?
Frédéric Guegan +2 more
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Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H
Molecules, 2020 A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A-H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in ...
Norma Flores-Holguin +2 more
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Dienophilic reactivity of 2-phosphaindolizines: a conceptual DFT investigation
Beilstein Journal of Organic Chemistry, 2022 The >C=P– or –N=P– functionality in 1,3-azaphospholo[1,5- a ]pyridine, named as 2-phosphaindolizine and its 1- and 3-aza derivatives act as dienophiles and undergo Diels–Alder reactions with 1,3-dienes. However, the dienophilic reactivity is affected by the nature of the substituent groups
Nosheen Beig +2 more
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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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Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity [PDF]
, 2016 Indexación: Web of ScienceTheoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity.
Domingo, Luis R. +2 more
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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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Generic Subsequence Matching Framework: Modularity, Flexibility, Efficiency [PDF]
, 2012 Subsequence matching has appeared to be an ideal approach for solving many problems related to the fields of data mining and similarity retrieval. It has been shown that almost any data class (audio, image, biometrics, signals) is or can be represented ...
A. Guttman +9 more
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The linear response kernel of conceptual DFT as a measure of aromaticity
Physical Chemistry Chemical Physics, 2012 We continue a series of papers in which the chemical importance of the linear response kernel χ(r,r') of conceptual DFT is investigated. In previous contributions (J. Chem. Theory Comput. 2010, 6, 3671; J. Phys. Chem. Lett. 2010, 1, 1228; Chem. Phys. Lett.
Sablon, Nick +3 more
openaire +4 more sources