Добірка наукової літератури з теми "Chimical reactivity"
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Статті в журналах з теми "Chimical reactivity"
Verrier, Charlie, Sébastien Carret, and Jean-François Poisson. "Ynol Ethers: Synthesis and Reactivity." CHIMIA International Journal for Chemistry 70, no. 1 (February 24, 2016): 93–96. http://dx.doi.org/10.2533/chimia.2016.93.
Повний текст джерелаGrimmel, Stephanie A., and Markus Reiher. "On the Predictive Power of Chemical Concepts." CHIMIA International Journal for Chemistry 75, no. 4 (April 28, 2021): 311–18. http://dx.doi.org/10.2533/chimia.2021.311.
Повний текст джерелаTogni, Antonio. "70 Years Ferrocene!" CHIMIA International Journal for Chemistry 75, no. 9 (September 15, 2021): 805–6. http://dx.doi.org/10.2533/chimia.2021.805.
Повний текст джерелаMonkcom, Emily C., Pradip Ghosh, Emma Folkertsma, Hidde A. Negenman, Martin Lutz, and Robertus J. M. Klein Gebbink. "Bioinspired Non-Heme Iron Complexes: The Evolution of Facial N, N, O Ligand Design." CHIMIA International Journal for Chemistry 74, no. 6 (June 24, 2020): 450–66. http://dx.doi.org/10.2533/chimia.2020.450.
Повний текст джерелаCatalán, Silvia, Sócrates B. Munoz, and Santos Fustero. "Unique Reactivity of Fluorinated Molecules with Transition Metals." CHIMIA International Journal for Chemistry 68, no. 6 (June 26, 2014): 382–409. http://dx.doi.org/10.2533/chimia.2014.382.
Повний текст джерелаShetaya, Waleed H., and Jen-How Huang. "Reactivity of Soil Mercury by Stable Isotope Dilution." CHIMIA International Journal for Chemistry 74, no. 1 (February 26, 2020): 58. http://dx.doi.org/10.2533/chimia.2020.58.
Повний текст джерелаNóvoa, Luis, Laura Trulli, Alejandro Parra, and Mariola Tortosa. "Copper, Boron and Vinyl Epoxides: from 1,4-Diols to Cyclopropylboronates." CHIMIA International Journal for Chemistry 74, no. 11 (November 25, 2020): 852–56. http://dx.doi.org/10.2533/chimia.2020.852.
Повний текст джерелаJorner, Kjell. "Putting Chemical Knowledge to Work in Machine Learning for Reactivity." CHIMIA 77, no. 1/2 (February 22, 2023): 22. http://dx.doi.org/10.2533/chimia.2023.22.
Повний текст джерелаMeyet, Jordan, Mark A. Newton, Jeroen A. van Bokhoven, and Christophe Copéret. "Molecular Approach to Generate Cu(II) Sites on Silica for the Selective Partial Oxidation of Methane." CHIMIA International Journal for Chemistry 74, no. 4 (April 29, 2020): 237–40. http://dx.doi.org/10.2533/chimia.2020.237.
Повний текст джерелаRobert, Emma G. L., and Jérôme Waser. "Silylium-Catalyzed Activation of Donor- Acceptor Strained Rings and Annulation with Indoles." CHIMIA 78, no. 4 (April 24, 2024): 234–37. http://dx.doi.org/10.2533/chimia.2024.234.
Повний текст джерелаДисертації з теми "Chimical reactivity"
Oltean, Mircea. "Etude théorique de la réactivité chimique : des nano-objets au suivi de l'entropie par métadynamique." Phd thesis, Grenoble, 2010. http://www.theses.fr/2010GRENV077.
Повний текст джерелаLa méthode théorique la plus utilisée pour étudier la réactivité chimique est la recherche des points stationnaires de la surface d'énergie potentielle. Mais la taille croissante des systèmes étudiés augmente la flexibilité du système et des simulations incluant l'aspect dynamique devient alors nécessaire. Dans le présent manuscrit, nous étudions diverses problématiques chimiques. Nous avons ainsi modélisé des interrupteurs et rotors moléculaires. Nous avons testé pour ces systèmes ainsi que pour l'interaction cryptophane-petites molécules, où les interactions faibles jouent un rôle important, la validité des DFT-D. D'un point de vue de la réactivité chimique, nous avons étudié une réaction de cycloaddition catalysée par un complexe de Pt (II). Finalement nous avons déterminé les grandeurs thermodynamiques et en particulier l'entropie de réactions péricycliques : une réaction intramoléculaire Dies-Alders et la réaction de Claisen. L'ensemble de ces phénomènes a été étudié par métadynamique et/ou calculs statiques. La première étude nous a permis d'évaluer les interactions, qui sont présentes dans un interrupteur et un rotor moléculaire. Sur la base de ces interactions nous avons proposé des nouveaux substituant et fait le lien entre la nature du substituant et les propriétés observées. Puis, nous avons implémenté l'approche de Grimme pour tenir compte des interactions de type London dans le logiciel Gaussian09 pour l'atome de Pt. La dernière partie du manuscrit propose deux implémentations : l'une pour le suivi des effets entropiques en utilisant l'énergie comme variable collective dans la métadynamique, l'autre concernant la méthode du bias-exchange-métadynamique
Fazzini, Silvia <1983>. "Silica-Supported Gold Nanoparticles: Synthesis, Characterization and Reactivity." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2014. http://amsdottorato.unibo.it/6499/15/Fazzini_Silvia_tesi.pdf.
Повний текст джерелаFazzini, Silvia <1983>. "Silica-Supported Gold Nanoparticles: Synthesis, Characterization and Reactivity." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2014. http://amsdottorato.unibo.it/6499/.
Повний текст джерелаCorti, Vasco <1991>. "Breaking reactivity borders: engineering stereoselective reactions with organocatalytic tools." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2019. http://amsdottorato.unibo.it/8996/1/PhD_dissertation_Vasco_Corti.pdf.
Повний текст джерелаRagone, Francesco. "A molecular dymanics view of structure and reactivity." Doctoral thesis, Universita degli studi di Salerno, 2011. http://hdl.handle.net/10556/211.
Повний текст джерелаThe eld of computer simulations has developed into a very important branch of science providing a guess at the interactions between molecules to obtain predictions of properties as accurate as required, subject to the limitations imposed by the computer power and of the chosen and feasible theory level. Quantum chemical methods are predominantly applied to isolated molecules, which corresponds to the state of an ideal gas. Most chemical processes, however, take place in condensed phase, and the interaction of a molecule with its environment: the dimension and the huge amount of degrees of freedom of the system preclude the possiblity of quantum-level calculations. In this PhD thesis di erent approaches to treat several aspects of structure and reactivity, through the use of molecular dynamics techniques have been used. In the rst part, behaviour of Ru complexes relevant as (pre)catalysts for ole n metathesis have been inves- tigated. In particular, it has shed light on a so far underestimated key feature, i.e. the exibility around the N substituent: this allows NHCs to modulate their encumbrance in the rst coordination sphere of the metal to allow the coordination even for incoming bulky substrates. Furthermore, the reduced electron density on the MO of the methylidene group, due to the presence of a acid ligand trans have been analyzed, showing that it allows for a favorable interaction with the aromatic system of the proximal mesityl group of the NHC ligand, which leads to metallacycle rst and subsequently in the formation of a tensioned cyclopropane structure that nally evolves to the experimental product via a Buchner type ring expansion. Since the presence of a transition metal and the bonds breaking/formation the quantum approach is mandatory. On the other hand, the structure description of a Metal/polymer interface have been treated with classical coarse grained molecular dynamics approach. The calculated radial density pro les allowed to get atomistic insights in the Metal/polymer interface. In both cases of non coated and coated gold nanoparticles the polystyrene chains expose the phenyl rings to the nanoparticle surface. In the case of coated nanoparticles there is some penetration of the polystyrene phenyl rings into nanoparticle coating layer. When it is present, the third organic component (8 hydroxyquinoline) is closer to the nanoparticle surface and when in contact with a coated nanoparticle shows a deeper penetration into the thiols layer. The orientation of 8 hydroxyquinoline results short range and parallel with respect to the surface of non coated gold nanoparticles. Di erent is the 8 hydroxyquinoline orientation in the case of a coated gold nanoparticle. In this case the orientation results perpendicular to the nanoparticle surface.[edited by author]
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Tamboli, Vajir Fakirsab. "An Electrospray Ionization Mass Spectrometric Study on Reactivity of Resveratrol Induced by Metal Ions." Doctoral thesis, University of Trento, 2011. http://eprints-phd.biblio.unitn.it/658/1/FINAL_VERSION_OF_THESIS.pdf.
Повний текст джерелаRuggieri, Silvia <1991>. "Synthesis, Characterization and Reactivity of New Heterometallic Rhodium Carbonyl Nanoclusters." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2019. http://amsdottorato.unibo.it/8889/1/Ruggieri_Silvia_Tesi.pdf.
Повний текст джерелаCalvaresi, Matteo <1979>. "Computational investigation of structure and reactivity in organic and bio-organic chemistry." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2008. http://amsdottorato.unibo.it/1038/1/Tesi_Calvaresi_Matteo.pdf.
Повний текст джерелаCalvaresi, Matteo <1979>. "Computational investigation of structure and reactivity in organic and bio-organic chemistry." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2008. http://amsdottorato.unibo.it/1038/.
Повний текст джерелаBasolo, L. "SYNTHESIS AND REACTIVITY OF N-CONTAINING HETEROCYCLES THROUGH CATALYTIC SYSTEMS." Doctoral thesis, Università degli Studi di Milano, 2010. http://hdl.handle.net/2434/150083.
Повний текст джерела