Bibliografie tematiche / Ligand field theory

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Letteratura scientifica selezionata sul tema "Ligand field theory"

Autore: Grafiati
Pubblicato: 4 giugno 2021
Ultima modifica: 28 luglio 2024

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Articoli di riviste sul tema "Ligand field theory"

1

Ballhausen, C. J. "Crystal and ligand field theory." International Journal of Quantum Chemistry 5, S5 (June 18, 2009): 373–77. http://dx.doi.org/10.1002/qua.560050844.

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Daul, Claude A. "Ligand Field Theory: An ever-modern theory." Journal of Physics: Conference Series 428 (April 5, 2013): 012023. http://dx.doi.org/10.1088/1742-6596/428/1/012023.

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Tatarchuk, T. R., H. O. Sirenko, and U. L. Kush. "The Solution of Applied Problems of Complex Compounds with the d-Elements Central Atoms Surrounded by Octahedral Ligand Based on the Theory of Crystal Field." Фізика і хімія твердого тіла 16, no. 1 (March 15, 2015): 145–54. http://dx.doi.org/10.15330/pcss.16.1.145-154.

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The crystal field theory as applied to complex compounds of d-elements surrounded by octahedral ligans was described. Ligand field causes the splitting of d-orbitals, which is characterized by the energy splitting Δo. The spectrochemical series of ligands and examples of high-spin and low-spin complex compounds depending on the degree of force field were presented. Deformation of octahedral complexes by the Jahn-Teller effect was described. It shows the calculation of gains power as a result of complex formation, called the crystal field stabilization energy (CFSE) depending on the electronic
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Sastri, V. S., J. R. Perumareddi, M. Lashgari, and M. Elboujdaini. "Application of Ligand Field Theory in Corrosion Inhibition." CORROSION 64, no. 4 (April 2008): 283–88. http://dx.doi.org/10.5006/1.3278472.

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Kutzelnigg, Werner. "Hans Bethe (1906-2005) and Ligand Field Theory." Angewandte Chemie International Edition 44, no. 25 (June 20, 2005): 3800–3801. http://dx.doi.org/10.1002/anie.200501634.

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Johnson, Brian J., and Kate J. Graham. "A Guided Inquiry Activity for Teaching Ligand Field Theory." Journal of Chemical Education 92, no. 8 (June 17, 2015): 1369–72. http://dx.doi.org/10.1021/acs.jchemed.5b00019.

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Sambe, Hideo, та Ronald H. Felton. "Connection between the Xα method and ligand field theory". International Journal of Quantum Chemistry 10, S10 (18 червня 2009): 155–58. http://dx.doi.org/10.1002/qua.560100816.

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Schäffer, Claus E., and Jesper Bendix. "Kohn–Sham DFT and ligand-field theory — Is there a synergy?" Canadian Journal of Chemistry 87, no. 10 (October 2009): 1302–12. http://dx.doi.org/10.1139/v09-061.

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In forming electronic states of the partially filled shell of transition-metal atomic and molecular systems, real, symmetry-based, fixed, Kohn–Sham eigenorbitals can be used to bridge KS-states with strong-field, ligand-field states. Thereby, DFT computations, restrained by the use of these frozen orbitals of the so-called average-of-configuration type, allow a central-field modeling of the partially filled shell whose Hamiltonian matrix consists of mutually orthogonal diagonal and non-diagonal parts, of which only the former can be computed. Mutually orthogonal operators of ligand-field theor
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Lang, Lucas, Mihail Atanasov, and Frank Neese. "Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory." Journal of Physical Chemistry A 124, no. 5 (January 24, 2020): 1025–37. http://dx.doi.org/10.1021/acs.jpca.9b11227.

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Wissing, K., and J. Degen. "Dynamic ligand-field theory for square planar transition metal complexes." Journal of Molecular Structure: THEOCHEM 431, no. 1-2 (April 1998): 97–107. http://dx.doi.org/10.1016/s0166-1280(97)00433-8.

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Tesi sul tema "Ligand field theory"

1

Brown, C. A. "Ligand field spectral intensities." Thesis, University of Cambridge, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.377247.

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Duer, Melinda J. "The parametric probes of ligand field theory." Thesis, University of Cambridge, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.304165.

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Jupp, Kathleen M. "Dynamically sourced intensity in octahedral nickel(II) complexes." Thesis, University of Cambridge, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.241013.

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Essex, Sarah Jane. "Spectral intensities in planar copper(II) complexes." Thesis, University of Cambridge, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239622.

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Lin, Qinghong Chemistry Faculty of Science UNSW. "Chiral phosphine synthesis by the application of directed metallation." Awarded by:University of New South Wales. School of Chemistry, 1999. http://handle.unsw.edu.au/1959.4/19347.

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The ortho metallation of some aromatic ring systems has been investigated in regard to the influence of several types of phosphorus-centred directing groups upon the reactivity, regioselectivity, and utility in later synthetic elaboration. The metallation step allows derivatisation in several useful ways, offering several routes to the synthesis of novel chiral ditertiary phosphines. Thus, an ortho lithiation of N,N,N',N'-tetramethyl-P-phenylphosphonic diamide (10) led to the interesting primary phosphine, 2-(diphenylphosphino)phenylphosphine (14), after elaboration of the phosphonic diamide d
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Maurice, Rémi. "Zero-field anisotropic spin hamiltonians in first-Row transition metal complexes : theory, models and applications." Doctoral thesis, Universitat Rovira i Virgili, 2011. http://hdl.handle.net/10803/37363.

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Aquest treball presenta l’estudi teòric de l’anisotropia magnètica en complexos de metalls de transició, combinant esquemes de càlcul multiconfiguracionals relativistes amb derivacions analítiques basades en la teoria del camp del lligand, el que permet racionalitzar a través de conceptes senzills els resultats quantitatius obtinguts i interpretar les propietats estudiades. Es desenvolupa primer una metodologia per extreure els paràmetres d’anisotropia en complexos mononuclears de metalls de transició. El mètode es basa en assignar els resultats d’un càlcul ab initio d’alt nivell a un Hamilto
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7

Botelho, Moema de Barros e. Silva. "Síntese e caracterização de materiais híbridos luminescentes obtidos via sol-gel." Universidade de São Paulo, 2013. http://www.teses.usp.br/teses/disponiveis/76/76132/tde-22052013-111334/.

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Este trabalho dedica-se ao estudo de sistemas luminescentes do tipo hóspede-hopedeiro altamente emissivos. A preparação desses materiais se deu a partir da incorporação de complexos organometálicos (Eu3+ e Ir3+) em matrizes mesoporosas inorgânicas e orgâno-modificadas preparadas via sol-gel. Um complexo de európio foi imobilizado por impregnação úmida nos mesoporos de xerogéis e de materiais derivados da peneira molecular MCM-41, enquanto um complexo-surfactante de irídio foi inserido nos canais do MCM-41 como agente diretor da estrutura durante o processo de síntese. Previamente à incorporaçã
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VAN, QUYNH ALEXANDRA. "Résonance magnétique nucléaire dans la phase mixte des composés organiques de la famille k-(BEDT-TTF)2CuX." Université Joseph Fourier (Grenoble), 1998. http://www.theses.fr/1998GRE10107.

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Nous presentons un ensemble de spectres obtenus par resonance magnetique nucleaire (rmn) du proton dans la phase supraconductrice de deux supraconducteurs organiques de structure voisine : -(bedt-ttf)#2cu(ncs)#2 et -(bedt-ttf)#2cun(cn)#2br. Dans le compose -(bedt-ttf)#2cu(ncs)#2 pour un champ applique perpendiculairement aux couches conductrices nous obtenons, dans la phase mixte, des formes de raie inattendues, tres differentes de celles prevues pour un reseau de vortex abrikosov triangulaire. En particulier, au-dessous d'une temperature t* qui depend de l'intensite du champ, nous observons u
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Lefort, Romain. "Contribution des technologies CPL et sans fil à la supervision des réseaux de distribution d'électricité." Thesis, Poitiers, 2015. http://www.theses.fr/2015POIT2253/document.

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Le déploiement d'une infrastructure de supervision permet une gestion plus intelligente des réseaux de distribution d'électricité comparé à un renforcement traditionnel pour répondre aux nouveaux enjeux de la maitrise de l'énergie (Consommations, EnR, VE, ...). Pour acheminer les données, les Courants Porteurs en Ligne (CPL) possèdent un atout majeur. En effet, cette technologie permet de superposer un signal de plus haute fréquence au signal électrique 50/60 Hz. Toutefois, le support de transmission est difficile et non maîtrisable. Ces travaux de recherche ont pour objectif d'apporter une co
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Laubie, Raphaëlle. "Les Déterminants de l’Action Collective en Ligne dans les Communautés Virtuelles de Patients : une Approche Multi-Méthodes." Thesis, Paris Sciences et Lettres (ComUE), 2017. http://www.theses.fr/2017PSLED036/document.

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Au cours des dernières années, les communautés virtuelles de patients se sont énormément développées sur l'Internet. Ces communautés permettent des échanges fréquents entre les patients, qui peuvent partager des informations liées à la santé dans un environnement interactif. Alors que beaucoup s'accordent sur l'opportunité représentée par ces communautés pour ses utilisateurs, les connaissances sur ce qui détermine l'action collective en ligne des patients ainsi que sur les fondamentaux de l'action collective en ligne dans ces espaces virtuels sont relativement peu développées. En conséquence,
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Libri sul tema "Ligand field theory"

1

Figgis, B. N. Ligand field theory and its applications. New York: Wiley-VCH, 2000.

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2

1941-, Navratil James D., and Walton Harold F. 1912-, eds. Ligand exchange chromatography. Boca Raton, Fla: CRC Press, 1988.

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3

Nugent, William A. Metal-ligandmultiple bonds: The chemistry of transition metal complexes containing oxo, nitrido, imido, alkylidene, or alkylidyne ligands. New York: Wiley, 1988.

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Nugent, William A. Metal-ligand multiple bonds: The chemistry of transition metal complexes containing oxo, nitrido, imido, alkylidene, or alkylidyne ligands. New York: Wiley, 1988.

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5

N, Khan Masood, and Findlay John W. A, eds. Ligand-binding assays: Development, validation, and implementation in the drug development arena. Hoboken, N.J: Wiley, 2010.

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6

M, Rami Reddy, and Erion Mark D, eds. Free energy calculations in rational drug design. New York: Kluwer Academic/Plenum Publishers, 2001.

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7

Dʹi͡achkov, P. N. (Pavel Nikolaevich) and Kaplan, I. G. (Ilʹi͡a Grigorʹevich), eds. Ėlektronnoe stroenie, struktura i prevrashchenii͡a geteroligandnykh molekul. Moskva: "Nauka", 1990.

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S, Braterman Paul, ed. Reactions of coordinated ligands. New York: Plenum Press, 1986.

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Aldrich-Wright, Janice. Metallointercalators: Synthesis and Techniques to Probe Their Interactions with Biomolecules. Vienna: Springer-Verlag/Wien, 2011.

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10

Gerloch, M., and R. C. Slade. Ligand-Field Parameters. Cambridge University Press, 2009.

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Capitoli di libri sul tema "Ligand field theory"

1

Kettle, S. F. A. "Beyond ligand field theory." In Physical Inorganic Chemistry, 211–37. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/978-3-662-25191-1_10.

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Atanasov, M., C. A. Daul, and C. Rauzy. "A DFT Based Ligand Field Theory." In Structure and Bonding, 97–125. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/b11308.

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Klixbüll Jørgensen, Chr. "Applications of Ligand-Field Theory to Complexes." In Advances in Chemical Physics, 47–61. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470143544.ch5.

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Anthon, Christian, Jesper Bendix, and Claus E. Schäffer. "Elucidation of Ligand-Field Theory. Reformulation and Revival by Density Functional Theory." In Structure and Bonding, 207–301. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/b96904.

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McCaffery, Anthony J. "From Ligand Field Theory to Molecular Collision Dynamics: A Common Thread of Angular Momentum." In Structure and Bonding, 121–47. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/430_2011_51.

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Daul, Claude, Matija Zlatar, Maja Gruden-Pavlović, and Marcel Swart. "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States." In Spin States in Biochemistry and Inorganic Chemistry, 7–34. Oxford, UK: John Wiley & Sons, Ltd, 2015. http://dx.doi.org/10.1002/9781118898277.ch2.

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Onishi, Taku. "Quantum Spin Memory Using Inverse Copper Oxide Cluster—Spin Configurations Unpredicted from Ligand Field Theory." In Quantum Science, 3–20. Singapore: Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-4421-5_1.

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Atanasov, Mihail, Dmitry Ganyushin, Kantharuban Sivalingam, and Frank Neese. "A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions." In Structure and Bonding, 149–220. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/430_2011_57.

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Köhler, Peter, and Dirk Reinen. "Ligand Field Theory and the Fascination of Colours: Oxidic Iron(III) Solids as the Omnipresent Examples." In Structure and Bonding, 313–40. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/430_2015_200.

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Schmidtke, Hans-Herbert, and Joachim Degen. "A dynamic ligand field theory for vibronic structures rationalizing electronic spectra of transition metal complex compounds." In Structure and Bonding, 99–124. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989. http://dx.doi.org/10.1007/3-540-50775-2_3.

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Atti di convegni sul tema "Ligand field theory"

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Field, Robert, Guy Taieb, Michael Heaven, and Christopher Cummins. "A LIGAND FIELD THEORY VIEW OF THE ELECTRONIC STRUCTURE OF CaX (X=F, Cl, Br, I, AND O)." In 2020 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2020. http://dx.doi.org/10.15278/isms.2020.rj03.

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Field, Robert, Guy Taieb, Michael Heaven, and Christopher Cummins. "A LIGAND FIELD THEORY VIEW OF THE ELECTRONIC STRUCTURE OF CaX (X=F, Cl, Br, I, AND O)." In 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.td03.

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3

Solis-Calero, C., PA Morais, FF Maia Jr, VN Freire, and HF Carvalho. "Explaining SARS-CoV-2 3CL Mpro binding to peptidyl Michael acceptor and a ketone-based inhibitors using Molecular fractionation with conjugate caps method." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020185.

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The main protease SARS-CoV-2 3CL Mpro (3CL-Mpro) is an attractive target for developing antiviral inhibitors due to its essential role in processing the polyproteins translated from viral coronavirus RNA. In this work, it was obtained non-covalent complexes of this protease with two distinct ligands, a peptidyl Michael acceptor (N3) and a ketone-based compound (V2M). The complexes were modeled from processed crystallographic data (PDB id: 6LU7 and 6XHM respectively) using combined quantum mechanics/molecular mechanics (QM/MM) calculations. The QM region was treated at the PBE-def2-SV(P) level,
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Morse, Michael D., Zhenwen Fu, Yoon Mi Hamrick, George W. Lemire, and Scott Taylor. "Spectroscopic studies of diatomic metals and semiconductors." In OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1989. http://dx.doi.org/10.1364/oam.1989.mee3.

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Resonant two-photon ionization spectroscopy of diatomic metals and semiconductors is now helping us to understand the electronic structure of these interesting species in some detail. Recent results on GaAs (demonstrating an X3Σ− ground state and a 3Π state located near 23,500 cm−1, which is predissociated by a repulsive 5Σ− state), NiCu (demonstrating electronic structure which may be understood in terms of ligand field theory), and NiPd, NiPt, PdPt, and Pt2 are presented. In Ni2, NiPt, and Pt2, abrupt onset of predissociation in a very dense manifold of electronic states allows the bond stre
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Petrović, Đorđe, Maja Đukić, Edina Avdović, Danijela Stojković, Verica Jevtić, Sandra Jovičić Milić, and Marina Vesović. "DNA binding and molecular docking of four palladium(II) complexes with O,O’-dialkyl esters of (S,S)-propylenediamine-N,N’-di-2-(2-benzyl) acetic acid." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.539p.

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The antitumor activity of platinum-based complexes still captures the attention of scientists and new potential drugs are being synthesized and investigated. Although complexes of palladium(II) ion show less cytotoxicity compared to platinum(II) complexes due to the high reactivity of the palladium center, research in this field has continued and many authors have found that auxiliary chelating ligands can improve complex stability and their cytotoxicity. As a consequence of rapid ligand exchange, the probability of palladium(II) complexes reaching the biological target in organisms seems to b
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Steimle, Timothy C., Boa-Zhong Li, and Kook Young Jung. "Molecular Beam Optical Stark and PPMODR Spectroscopy of Pt Containing Molecules." In Modern Spectroscopy of Solids, Liquids, and Gases. Washington, D.C.: Optica Publishing Group, 1995. http://dx.doi.org/10.1364/msslg.1995.ssaa4.

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Ligated platinum compounds are important in many homogeneous catalytic processes yet there is very little experimental information about the Pt-ligand bond. The most detailed information about bonding comes from the analysis of gas phase spectra recorded at a resolution sufficient to resolve the fine and hyperfine structure and shifts in spectral features caused by the application of static electric and magnetic fields. The advent of the supersonic laser ablation/reaction source (1-4) has eliminated many of the problems associated with the generation molecules containing refractory elements, s
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Pearson, Jeremy, George Miller, and Mikael Nilsson. "High Linear Energy Transfer Degradation Studies Simulating Alpha Radiolysis of TRU Solvent Extraction Processes." In ASME 2013 15th International Conference on Environmental Remediation and Radioactive Waste Management. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/icem2013-96365.

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Treatment of used nuclear fuel through solvent extraction separation processes is hindered by radiolytic damage from radioactive isotopes present in used fuel. The nature of the damage caused by the radiation may depend on the radiation type, whether it be low linear energy transfer (LET) such as gamma radiation or high LET such as alpha radiation. Used nuclear fuel contains beta/gamma emitting isotopes but also a significant amount of transuranics which are generally alpha emitters. Studying the respective effects on matter of both of these types of radiation will allow for accurate predictio
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Huang, Ker-Jer, Alex C. Chen, and Jing-Tang Yang. "Microfabrication and Laser Diagnosis of Pressure-Swirl Atomizers." In ASME 2003 International Mechanical Engineering Congress and Exposition. ASMEDC, 2003. http://dx.doi.org/10.1115/imece2003-41361.

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In this work we used deep-molding manufacture of three kinds to fabricate micro pressure-swirl atomizers to promote their performance, and a Phase Doppler Particle Analyzer (PDPA) to measure the characteristic distributions of the spray flow field of these atomizers. The deep-molding techniques were X-ray LIGA process, ICP-LIGA process (inductive coupling plasma etching), and injection molding LIGA process. Parameters of atomizers examined here include configuration of flow channel, diameter of exit orifice, the ratio of diameters of swirl chamber and discharge orifice, and the thickness of at
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Shurbaji, Samar, Ahmed Elzatahry, and Huseyin Yalcin. "The Influence of Shear Stress on Nanomaterials uptake by MDA-231 Breast Cancer Cells." In Qatar University Annual Research Forum & Exhibition. Qatar University Press, 2020. http://dx.doi.org/10.29117/quarfe.2020.0173.

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Introduction: Recently, nanotechnology products have been used for a variety of applications including the medical field. Two-dimensional (2D) nanomaterials have attracted a growing interest due to its unique properties and ultrathin structure. One common example is MXene, which can be used for cancer photothermal therapy. Methodology: In this study, two 2D nanomaterials, MXene and MXene/Au nanocomposite were fabricated as photothermal agents. To mimic physiological tumor microenvironment, nanocomposites were tested on MDA-231 breast cancer cells under fluid shear stress (~ 0.1 Dyn/cm2 ) using
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Jackson, M. J., and W. Ahmed. "Micro and Nanomanufacturing Technologies – A Case for Using Thermal and Cold Spray Techniques." In ITSC2006, edited by B. R. Marple, M. M. Hyland, Y. C. Lau, R. S. Lima, and J. Voyer. ASM International, 2006. http://dx.doi.org/10.31399/asm.cp.itsc2006p1317.

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Abstract There is a plethora of micro and nanofabrication processes that have been developed over the past ten years for use in the electrical and mechanical industrial sectors. Processes such as optical lithography, x-ray lithography, LiGA, selective laser sintering, laser micromachining, wet and dry plasma etching, casting, molding, etc., are already well established. However, newly emerging processes such as laser nanofabrication, diamond nanogrinding, thermal spray and cold gas dynamic manufacturing, etc., have yet to realize their potential. The future of micro and nanomanufacturing lies
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Rapporti di organizzazioni sul tema "Ligand field theory"

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Kumar, Aishani, Thendral Yalini, and Sunil Kumar C. Unlocking Cellular Control: The Promise of PROTACs in Disease Intervention. Science Reviews - Biology, May 2024. http://dx.doi.org/10.57098/scirevs.biology.3.2.1.

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Abstract (sommario):
The discovery of proteolysis-targeting chimeras (PROTACs) is among the most exciting and promising avenues in cancer therapy. These fascinating compounds signify a paradigm shift from traditional approaches to medication development, offering a new idea that leverages the complexities of biological mechanisms to accomplish highly focused degradation of particular proteins implicated in pathological processes. This novel strategy has the potential to address a number of drawbacks with conventional therapy techniques, such as the development of drug resistance and unexpected adverse effects resu
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