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Conceptual DFT: chemistry from the linear response function
Chemical Society Reviews, 2014Within the context of reactivity descriptors known in conceptual DFT, the linear response function (χ(r,r')) remained nearly unexploited. Although well known, in its time dependent form, in the solid state physics and time-dependent DFT communities the study of the "chemistry" present in the kernel was, until recently, relatively unexplored.
Geerlings, Paul +3 more
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Electrophilicity index within a conceptual DFT framework
Annual Reports Section "C" (Physical Chemistry), 2009Conceptual 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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Blue M2: an intermediate melanoidin studied via conceptual DFT
Journal of Molecular Modeling, 2018In 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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Conceptual DFT: the chemical relevance of higher response functions
Physical Chemistry Chemical Physics, 2008In 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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Stiffness and Raman Intensity: a Conceptual and Computational DFT Study
The Journal of Physical Chemistry A, 2005A 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 +2 more
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Low-field 3-DFT MRI: Conceptual, Analytical And Experimental Aspects
1990 IEEE Nuclear Science Symposium Conference Record, 1991Three-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 +5 more
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Structural variation facilitate alkylation: A conceptual DFT study
Computational and Theoretical Chemistry, 2012In 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 +3 more
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Conceptual DFT based electronic structure principles in a dynamical context
Journal of the Indian Chemical Society, 2021Abstract Within the context of quantum fluid density functional theory diverse processes simulating a chemical reaction like interaction of an atom or a molecule with an externally applied electric or magnetic field or its collision with a proton have been analyzed in a dynamical situation.
Utpal Sarkar, Pratim Kumar Chattaraj
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