Results 201 to 210 of about 4,981 (238)

Stiffness and Raman Intensity:  a Conceptual and Computational DFT Study

The Journal of Physical Chemistry A, 2005
A DFT-based reactivity descriptor, the nuclear stiffness, is related to the Raman scattering intensity, which is experimentally accessible. The application of this new relationship obtained within certain approximations has been checked in two different sets of molecules. First, we study a favorable case, where the contribution of the anisotropy to the
Torrent-Sucarrat, Miquel, De Proft, Frank, Geerlings, Paul   +2 more
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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

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, De Proft, Frank, Solà i Puig, Miquel, Geerlings, Paul   +3 more
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A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials

Chemistry – A European Journal, 2007
AbstractConceptual DFT aims at describing the properties of molecules in interactions by using chemical reactivity descriptors. Herein, the redox behaviour of a given species, as quantified by the redox potential, is linked to DFT‐based descriptors.
Moens, Jan, Geerlings, Paul, Roos, Goedele   +2 more
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Conceptual DFT: the chemical relevance of higher response functions

Physical Chemistry Chemical Physics, 2008
In recent years conceptual density functional theory offered a perspective for the interpretation/prediction of experimental/theoretical reactivity data on the basis of a series of response functions to perturbations in the number of electrons and/or external potential.
P, Geerlings, F, De Proft
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Electrophilicity index within a conceptual DFT framework

Annual Reports Section "C" (Physical Chemistry), 2009
Conceptual density functional theory provides a method for analyzing the chemical reactivity in terms of different global reactivity descriptors including electrophilicity and their local counterparts like philicity. These concepts’ definitions and various applications that demonstrate their interpretive power are discussed.
Pratim Kumar Chattaraj, Santanab Giri
openaire   +1 more source

A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds

The Journal of Physical Chemistry A, 2020
A conceptual DFT study of the dissociation of anionic and neutral phosphonate dimers has been carried out. In addition, the dianion complexes have been studied in the presence of two solvents, water and tetrahydrofuran. The dissociation of the dianion complexes in the gas phase and in solution present a maximum along the reaction coordinate that is not
Luis Miguel Azofra, José Elguero, Ibon Alkorta   +2 more
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The linear response kernel of conceptual DFT as a measure of electron delocalisation

Chemical Physics Letters, 2010
This letter is concerned with the calculation and interpretation of the atom-condensed linear response kernel as defined within conceptual density functional theory. An easily applicable and accurate methodology following from second order perturbation theory is used to analyse a series of cyclohexane and benzene derivatives. We show that the variation
Sablon, Nick, De Proft, Frank, Geerlings, Paul   +2 more
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Blue M2: an intermediate melanoidin studied via conceptual DFT

Journal of Molecular Modeling, 2018
In this computational study, ten density functionals, viz. CAM-B3LYP, LC-ω PBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ω B97X, and ω B97XD, related to the Def2TZVP basis sets, are assessed together with the SMD solvation model for calculation of the molecular properties and structure of blue-M2 intermediate melanoidin pigment.
Juan Frau, Daniel Glossman-Mitnik
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Biological Activity and Toxicity: A Conceptual DFT Approach

2012
Quantitative structure-activity relationship (QSAR) models are generated for biological activity and toxicity in terms of global and local reactivity descriptors within a conceptual density functional theory framework. Possible anticancer activity of two new metal-borane clusters is analyzed.
Arindam Chakraborty, Sudip Pan, Pratim K. Chattaraj   +2 more
openaire   +1 more source