Results 11 to 20 of about 17,415,045 (319)
The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character [PDF]
Physical Chemistry Chemical Physics, 2011 The Fukui matrix is introduced as the derivative of the one-electron reduced density matrix with respect to a change in the number of electrons under constant external potential. The Fukui matrix extends the Fukui function concept: the diagonal of the Fukui matrix is the Fukui function.
Bultinck, Patrick +3 more
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On the condensed Fukui function
The Journal of Chemical Physics, 2000 A critical comparison among recently proposed methods for evaluating the condensed Fukui function neglecting relaxation effects is presented. The sign of the condensed Fukui function is discussed and arguments for a positive definite condensed Fukui function are given.
Fuentealba, P, Pérez, P, Contreras, R
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Topological Analysis of the Fukui Function [PDF]
Journal of Chemical Theory and Computation, 2010 In this work an alternative to the analysis of the Fukui function will be presented and compared with the traditional condensed function. The topological analysis allows us to define basins corresponding to different regions of the space, and the numerical integration of the density over those volumes gives a number amenable of a chemical ...
Fuentealba Rosas, Patricio +2 more
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Comparison among Four Different Ways to Condense the Fukui Function [PDF]
The Journal of Physical Chemistry A, 2005 Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed Fukui function, and the other one is the most traditional Fukui function using Mulliken population analysis.
Tiznado Vásquez, William +3 more
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Chemical reactivity of quinmerac herbicide through the fukui function
Acta Chimica Slovenica, 2014 In the present work we have calculated DFT reactivity descriptors for quinmerac (7-chloro-3-methylquinoline-8-carboxylic acid) at the MP2/6-311++G(d,p)//B3LYP/6-311++G(2d,2p) level of theory to analyze its reactivity.
Luis Humberto Mendoza-Huizar
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Frontiers in Neural Circuits, 2022 The olfactory tubercle (OT) is a striatal region that receives olfactory inputs. mRNAs of prodynorphin (Pdyn) and preproenkephalin (Penk), precursors of dynorphins and enkephalins, respectively, are strongly expressed in the striatum. Both produce opioid
Ayako Maegawa +9 more
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Neural Circuitry for Stress Information of Environmental and Internal Odor Worlds
Frontiers in Behavioral Neuroscience, 2022 In mammals, odor information detected in the olfactory epithelium is converted to a topographic map of activated glomeruli in the olfactory bulb. Odor signals are then conveyed by projection neurons to the olfactory cortex for decision making.
Kensaku Mori, Hitoshi Sakano
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Processing of Odor Information During the Respiratory Cycle in Mice
Frontiers in Neural Circuits, 2022 In the mouse olfactory system, odor signals detected in the olfactory epithelium are converted to a topographic map of activated glomeruli in the olfactory bulb.
Kensaku Mori, Hitoshi Sakano
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Journal of Mathematical Chemistry, 2023 The reason why the local softness (LS) and the local hyper-softness (LHS) allow comparisons of local reactivities among molecular systems of similar or different sizes is analyzed.
Jorge I. Martínez-Araya
semanticscholar +1 more source
A computational study of the chemical reactivity of isoxaflutole herbicide and its active metabolite using global and local descriptors [PDF]
Journal of the Serbian Chemical Society, 2020 In this work, the chemical reactivity of isoxaflutole (ISOX) and diketonitrile (DKN) was analyzed at the X/6-311++G(2d,2p) (where X = = B3LYP, M06, M06L and ωB97XD) level of theory, in the gas and aqueous phases. The results indicate that DKN, the active
Mendoza-Huizar Luis H. +2 more
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