Results 21 to 30 of about 5,516,918 (194)
Density functional theory, chemical reactivity, and the Fukui functions [PDF]
Foundations of Chemistry, 2022 Abstract We review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, we will introduce electronegativity and the theory of hard and soft acids and bases.
R. Pucci, G. G. N. Angilella
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Extracting partition function zeros from Fukui-Todo simulations [PDF]
, 2021 The Fukui-Todo algorithm is an important element of the array of simulational approaches to tackling critical phenomena in statistical physics. The partition-function-zero approach is of fundamental importance to understand such phenomena and a precise ...
Kenna, Ralph +7 more
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Sema7A/PlxnCl signaling triggers activity-dependent olfactory synapse formation
Nature Communications, 2018 The molecular mechanisms underlying synapse formation in the olfactory bulb are not fully understood. Here the authors demonstrate that semaphorin 7A on olfactory sensory neurons, and its receptor plexin C1 expressed on mitral and tufted cells, is ...
Nobuko Inoue +4 more
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Using underwater video to evaluate the performance of the Fukui trap as a mitigation tool for the invasive European green crab (Carcinus maenas) in Newfoundland, Canada [PDF]
PeerJ, 2018 The European green crab (Carcinus maenas) is a destructive marine invader that was first discovered in Newfoundland waters in 2007 and has since become established in nearshore ecosystems on the south and west coast of the island.
Jonathan A. Bergshoeff +4 more
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Frontiers in Behavioral Neuroscience, 2019 Olfaction induces adaptive motivated behaviors. Odors associated with food induce attractive behavior, whereas those associated with dangers induce aversive behavior.
Koshi Murata +10 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.
Nosheen Beig +2 more
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Analysis of chemical reactivity of aminocyclopyrachlor herbicide through the Fukui function [PDF]
Journal of the Serbian Chemical Society, 2015 We have calculated global and local DFT reactivity descriptors for aminocyclopyrachlor herbicide at the MP2/6-311++G (2d,2p) level of theory in the aqueous phase.
Mendoza-Huizar Luis Humberto
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Chemical Physics Impact, 2023 Stability of (CeO2)n0,±1(n=1-3) clusters and adsorption of CO and H2O as well as co-adsorption of CO/H2O species on the same clusters are studied using M06L/def2TZVPP level of theory. We have considered this study as this fundamental investigation may be
Partha Pratim Churi +6 more
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Nature Communications, 2017 Neuropilin 2 (Nrp2) is expressed by a subset of mitral cells in the postero-ventral olfactory bulb in mice. Here the authors show that Nrp2 is sufficient to instruct mitral cell targeting to the anterior part of medial amygdala that modulates olfactory ...
Kasumi Inokuchi +8 more
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A DFT study of the chemical reactivity of thiobencarb and its oxidized derivatives in aqueous phase [PDF]
Journal of the Serbian Chemical Society, 2018 In the present work, the global and local reactivity of S-(4-chlorobenzyl)- N,N-diethylthiocarbamate (TB) and its oxidized derivatives (sulfone (TBSu) and sulfoxide (TBS) were analyzed. In addition, the chemical reactivities of the dechlorinated forms of
Mendoza-Huizar Luis Humberto
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