Results 201 to 210 of about 23,049 (233)

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
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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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Structural variation facilitate alkylation: A conceptual DFT study

Computational and Theoretical Chemistry, 2012
In this paper, the variation of the DFT-based reactivity descriptors, such as chemical potential, chemical hardness, electrophilicity, Fukui function and local electrophilicity, for a family of anticancer drug intermediate have been analyzed. Based on our findings, we suggest that structural variation in the drug intermediate assist alkylation of DNA ...
Babul Neog, Nabajit Sarmah, Rahul Kar, Pradip Kr. Bhattacharyya   +3 more
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On the link between the reaction force constant and conceptual DFT

Journal of Molecular Modeling
The reaction force constant ( κ ), introduced by Professor Alejandro Toro-Labbé, plays a pivotal role in characterizing the reaction pathway by assessing the curvature of the potential energy profile along the intrinsic reaction coordinate. This study establishes a novel link between κ and the reactivity descriptors of conceptual density functional ...
Carlos, Cárdenas, Paul W, Ayers, Debajit, Chakraborty, Tatiana, Gómez, Andrea, Echeverri, Francisco, Munoz, Patricio, Fuentealba   +6 more
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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
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ChemInform Abstract: Conceptual and Computational DFT in the Study of Aromaticity

ChemInform, 2001
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Frank De Proft, Paul Geerlings
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Low-field 3-DFT MRI: Conceptual, Analytical And Experimental Aspects

1990 IEEE Nuclear Science Symposium Conference Record, 1991
Three-dimensional Fourier transform (3-DFT) magnetic resonance imaging (MRI) offers advantages in terms of signal-to-noise (S/N) per unit of time for the case where a large number of slices is desired. This advantage is enhanced when the relaxation time, T(1 ), is short.
D M, Kramer, L, Kaufman, P, Rothschild, J, Hale, J, Wummer, K K, Hake   +5 more
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Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions

Physical Chemistry Chemical Physics, 2015
We present an atomic decomposition of the molecular energy, reaction force and reaction flux, which is based on Bader's atoms-in-molecules theory.
Inostroza-Rivera, R., Yahia-Ouahmed, Meziane, Tognetti, Vincent, Joubert, Laurent, Herrera, B., Toro-Labbé, A.   +5 more
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