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Bibliografie tematiche / Structure des complexes de surface

Letteratura scientifica selezionata sul tema "Structure des complexes de surface"

Autore: Grafiati

Pubblicato: 25 maggio 2024

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Articoli di riviste sul tema "Structure des complexes de surface":

1

Terebinska, M. I., O. I. Tkachuk, A. M. Datsyuk, O. V. Filonenko e V. V. Lobanov. "Electronic structure of complexes of oligomers of 3,4-ethylene-dietoxythiophene with polystyrlesulphonic acid". Surface 13(28) (30 dicembre 2021): 84–93. http://dx.doi.org/10.15407/surface.2021.13.084.

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By the method of density functional theory (B3LYP, 6-31G **) the electronic structures of poly 3,4-ethylenedioxythiophene containing 12 links in charge states 0, +1, +2, +3 and +4 were calculated. It is shown that the oligomer of 12 units is sufficient to reflect the properties of the conductive polymer. To estimate the probability of electron density movement along the polymer chain, the width of the energy gap between NOMO and LUMO was calculated. It is shown that the molecules of oligomers EDOT and SS do not remain parallel to each other after polymerization, but rather, with increasing chain length, the latter gradually bends around the anionic unit SS; the charge distribution in the EDOT and SS oligomer complexes indicates the presence of two separated polarons at the two ends of the chain, and the asymmetry in the charge distribution also implies the presence of a curved spiral structure of the formed complex.

2

Karpenko, O. S., V. V. Lobanov e M. T. Kartel. "Stability of single-atom iron complexes on graphene double vacancy". Surface 15(30) (30 dicembre 2023): 3–11. http://dx.doi.org/10.15407/surface.2023.15.003.

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The equilibrium and spatial structure of the polycyclic aromatic hydrocarbon C96H24, chosen as a model of the graphene plane, as well as the systems obtained from it by removing the diatomic molecule C2 (C94H24) and then replacing four carbon atoms with four nitrogen atoms (C90N4H24) have been studied by the DFT method (B3LYP) in the 6-31G** basis using Grimme corrections to account for dispersion interactions. In the same approximation, the energetics of the formation of a complex of an iron atom in zero oxidation degree (Fe0) with C90N4H24 ([C90N4H24Fe]0) in the square planar field of the ligand has been studied. The types of molecular orbitals of the ligand, which correspond to the symmetry of the atomic d-orbitals of the Fe atom, have been determined. Interaction diagrams of the d-orbitals of the Fe atom with some molecular orbitals of the ligand C90N4H24 of the corresponding symmetry are constructed. It is concluded that the binding of the transition metal atom on the double vacancy of the graphene plane can be rationally described based on the local symmetry of the coordination center and molecular orbitals of the ligand and the formed complex.

3

FUKUOKA, Atsushi, Toshiyuki FUJIMOTO, Feng-show XIAO e Masaru ICHIKAWA. "Structure and catalysis of surface-grafted cluster complexes." Journal of The Japan Petroleum Institute 34, n. 2 (1991): 125–37. http://dx.doi.org/10.1627/jpi1958.34.125.

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4

Kremleva, Alena, Sven Krüger e Notker Rösch. "Uranyl adsorption at solvated edge surfaces of 2 : 1 smectites. A density functional study". Physical Chemistry Chemical Physics 17, n. 20 (2015): 13757–68. http://dx.doi.org/10.1039/c5cp01074h.

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5

DUAN, YUHUA, BOOJALA V. B. REDDY e YIANNIS N. KAZNESSIS. "RESIDUE CONSERVATION INFORMATION FOR GENERATING NEAR-NATIVE STRUCTURES IN PROTEIN–PROTEIN DOCKING". Journal of Bioinformatics and Computational Biology 04, n. 04 (agosto 2006): 793–806. http://dx.doi.org/10.1142/s0219720006002223.

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Motivation: Protein–protein docking algorithms typically generate large numbers of possible complex structures with only a few of them resembling the native structure. Recently (Duan et al., Protein Sci, 14:316–218, 2005), it was observed that the surface density of conserved residue positions is high at the interface regions of interacting protein surfaces, except for antibody–antigen complexes, where a lesser number of conserved positions than average is observed at the interface regions. Using this observation, we identified putative interacting regions on the surface of interacting partners and significantly improved docking results by assigning top ranks to near-native complex structures. In this paper, we combine the residue conservation information with a widely used shape complementarity algorithm to generate candidate complex structures with a higher percentage of near-native structures (hits). What is new in this work is that the conservation information is used early in the generation stage and not only in the ranking stage of the docking algorithm. This results in a significantly larger number of generated hits and an improved predictive ability in identifying the native structure of protein–protein complexes. Results: We report on results from 48 well-characterized protein complexes, which have enough residue conservation information from the same 59 benchmark complexes used in our previous work. We compute conservation indices of residue positions on the surfaces of interacting proteins using available homologous sequences from UNIPROT and calculate the solvent accessible surface area. We combine this information with shape-complementarity scores to generate candidate protein–protein complex structures. When compared with pure shape-complementarity algorithms, performed by FTDock, our method results in significantly more hits, with the improvement being over 100% in many instances. We demonstrate that residue conservation information is useful not only in refinement and scoring of docking solutions, but also helpful in enrichment of near-native-structures during the generation of candidate geometries of complex structures.

6

Funk, Felix, Beat Flühmann e Amy E. Barton. "Criticality of Surface Characteristics of Intravenous Iron–Carbohydrate Nanoparticle Complexes: Implications for Pharmacokinetics and Pharmacodynamics". International Journal of Molecular Sciences 23, n. 4 (15 febbraio 2022): 2140. http://dx.doi.org/10.3390/ijms23042140.

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Un-complexed polynuclear ferric oxyhydroxide cannot be administered safely or effectively to patients. When polynuclear iron cores are formed with carbohydrates of various structures, stable complexes with surface carbohydrates driven by multiple interacting sites and forces are formed. These complexes deliver iron in a usable form to the body while avoiding the serious adverse effects of un-complexed forms of iron, such as polynuclear ferric oxyhydroxide. The rate and extent of plasma clearance and tissue biodistribution is variable among the commercially available iron–carbohydrate complexes and is driven principally by the surface characteristics of the complexes which dictate macrophage opsonization. The surface chemistry differences between the iron–carbohydrate complexes results in significant differences in in vivo pharmacokinetic and pharmacodynamic profiles as well as adverse event profiles, demonstrating that the entire iron–carbohydrate complex furnishes the pharmacologic action for these complex products. Currently available physicochemical characterization methods have limitations in biorelevant matrices resulting in challenges in defining critical quality attributes for surface characteristics for this class of complex nanomedicines.

7

Digurova, Anna I., e Natalia A. Lvova. "“Boron + vacancy” complexes on the hydrogenated diamond surface С(100)-(2×1)". Image Journal of Advanced Materials and Technologies 6, n. 4 (2021): 256–66. http://dx.doi.org/10.17277/jamt.2021.04.pp.256-266.

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The paper presents the results of quantum-chemical modeling of structural and electronic states of “boron + vacancy” complex defects on the hydrogenated and clean diamond surface, with a variation in the position of BV complexes in the upper six surface layers. Neutral, positive and negatively charged states of the complexes are considered. Two different positions of impurity and intrinsic defects in the composition of the BV complex have been considered for the third and fourth layers: under the dimer row and between the rows. The influence of the surface passivation on the position of BV complexes on the energy scale is analyzed. It has been found that hydrogenation of the surface leads to a change in the configuration of the most stable BV complex. The formation of a local graphite-like structure with π-conjugation is the main stabilizing factor for the defect structures, regardless of the considered charge state. It was shown that the distribution of the spin density of the studied negative BV complexes located directly in the near-surface layers of the clean and hydrogenated surface is similar to the spin properties of complexes in the bulk of diamond.

8

Караулова, Дарья Александровна, Владимир Георгиевич Алексеев e Мариана Александровна Феофанова. "DFT CALCULATION OF THE STRUCTURE OF COPPER COMPLEXES". Вестник Тверского государственного университета. Серия: Химия, n. 2(48) (7 luglio 2022): 79–85. http://dx.doi.org/10.26456/vtchem2022.2.9.

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DFT расчёт структуры комплексов меди (II) c лигандами различной химической природы (ацетат-анион, хлорид-анион, N,N- диэтилэтилендиамин) проведён с использованием базисов LACV3P**++, LACVP**++, def2-SVPD и гибридных функционалов B3LYP-D3, M05-2XD3, M06-D3, M06-2X-D3, M08-HX, PW6B95-D3. Лучшее соответствие результатов расчёта экспериментальным данным обеспечивает использование функционала PW6B95-D3. DFT calculation of the structure of copper (II) complexes with ligands of various chemical nature (acetate anion, chloride anion, N,Ndiethylethylenediamine) was carried out using the LACV3P**++, LACVP**++, def2-SVPD basis and hybrid-GGA functionals B3LYP-D3, M05-2X-D3, M06-D3, M06-2X-D3, M08-HX, PW6B95-D3. The best correspondence between the calculation results and experimental data is ensured by the use of the PW6B95-D3 functional.

9

Newton, Aric G., Jin-Yong Lee e Kideok D. Kwon. "Na-Montmorillonite Edge Structure and Surface Complexes: An Atomistic Perspective". Minerals 7, n. 5 (12 maggio 2017): 78. http://dx.doi.org/10.3390/min7050078.

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10

Spadini, Lorenzo, Alain Manceau, Paul W. Schindler e Laurent Charlet. "Structure and Stability of Cd2+ Surface Complexes on Ferric Oxides". Journal of Colloid and Interface Science 168, n. 1 (novembre 1994): 73–86. http://dx.doi.org/10.1006/jcis.1994.1395.

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Più fonti

Tesi sul tema "Structure des complexes de surface":

1

Mora, Serge. "Structure d'interfaces de fluides complexes". Paris 11, 2003. http://www.theses.fr/2003PA112161.

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Une étude de la structure d'interfaces liquide-vapeur est détaillée dans cette thèse. Les surfaces étudiées sont étroitement liées, afin de pouvoir déterminer l'influence des différents types d'interactions moléculaires, et de cerner les mécanismes responsables des propriétés physiques de ces surfaces. La diffusion diffuse de rayons x a permis de mesurer, pour différents liquides, le spectre des fluctuations de hauteur d'une surface nue. Ces mesures ne concordent plus avec le modèle des ondes capillaires pour des vecteurs d'onde supérieurs à 10^8 m^(-1) : la notion de tension de surface n'est plus valable à ces échelles et doit être remplacée par l'énergie de surface effective. Il est montré que cette dernière décroît lorsque la longueur d'onde associée à la fluctuation est de l'ordre de quelques dizaines de distances moléculaires. Elle augmente pour les plus petites longueurs d'onde envisageables. L'accord remarquable avec la théorie proposée par K. Mecke et S. Dietrich. Ces mesures ont été étendues au cas d'interfaces décorées par un film moléculaire: l'énergie de surface effective est alors correctement décrite par une rigidité de courbure seule, qui est mesurée pour des films dans différentes phases. En particulier, l'effet de la renormalisation de la rigidité de courbure par l'élasticité lorsque le film s'apparente à un réseau bidimensionnel connecté à été mis en évidence. En complément de mesures de fluctuations de surfaces de solutions ioniques, nous avons montré que l'excès de concentration en ions au voisinage de la surface peut être mesuré par des expériences de fluorescence de rayons x et d'ellipsométrie. Cette mesure est essentielle pour comprendre les origines de la variation de la tension de surface, et plus généralement pour expliquer la spécificité des ions de la série de Hofmeister. Ces expériences ouvrent ainsi une voie pour comprendre un phénomène inexpliqué depuis plus d'un siècle
The structure of liquid-vapor interfaces is investigated in this thesis. Different kinds of surfaces have been examined in order to determine the influence of each component of molecular interactions on the physical properties of these surfaces. The height-height fluctuation spectrum of different bare liquid-vapor surfaces has been determined by x ray diffuse scattering. These measurements show that the cappilary-wave model fails at small length scales (wave-vector > 10^8 m^(-1)). The problem of the small scale structure can be addressed by considering corrections to the surface energy through an effective momentum-dependent surface energy. We show that the momentum-dependent surface energy first decrease from its macroscopic value and then increases with increasing wave vector. The agreement with a theory proposed by K. Mecke and S. Dietrich is excellent. We then turned to fatty acid films at the water-air interface: a bending energy is sufficient to describe the whole momentum-dependent surface energy. It has been measured for films in various phases. The particular case of a polimerized monolayer has been specially investigated, and a coupling between height fluctuations and in-plane phonons has been demonstrated. Surface of ionic solutions have also been investigated: height fluctuations spectrum has been measured. In addidition, x ray grazing incidence fluorescence and ellipsometry experiment have been performed in order to measure the adsorption excess of ions. Knowing this excess is essential to understand the origins of surface tension's variation when salts are added, and so to explain ion specificity and the Hofmeister effect. Then, these experiments are fundamental to account for a long time unexplained phenomenon

2

Addou, Rafik. "Surfaces d'alliages métalliques complexes : structure, propriétés et nanostructuration". Thesis, Vandoeuvre-les-Nancy, INPL, 2010. http://www.theses.fr/2010INPL011N/document.

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Ce travail a permis de déterminer les structures atomique et électronique de deux surfaces d'alliages métalliques complexes à l'aide d'une approche multi-techniques supportée par des calculs ab intio de structure électronique. Les surfaces de ces cristaux ont pu être corrélées à certains plans présents dans les modèles structuraux disponibles. La terminaison dominante de la surface (100) d'Al13Co4 est identifiée comme un plan corrugué incomplet du volume. La surface (010) de Al3(Mn, Pd) présente un nombre conséquent d'imperfections structurales. À l'exception de certains sites lacunaires, elle est identique au plan corrugué complet du massif. Dans une seconde étape, ces échantillons ont été utilisés comme substrat pour la croissance de films minces métalliques. Les atomes de Pb déposés sur ces deux surfaces suivent un mode de croissance pseudomorphique jusqu'à la formation de la monocouche. Dans le cas de l'Al13Co4, le coefficient de collage du Pb s'annule une fois cette monocouche formée. Sur la surface Al3(Mn, Pd), le croissance de couches additionnelles de Pb est observée. L'adsorption du Cu sur Al13Co4 mène de nouveau à un mode de croissance pseudomorphique jusqu'à la monocouche. Au-delà de ce dépôt, la phase ß-Al(Cu, Co) apparaît en surface. Pour des dépôts à des températures plus élevées, la phase- ß est suivie par la formation de la phase ?-Al4Cu9. Les phases ß et ? croissent suivant deux domaines (110) orientés l'un par rapport à l'autre avec un angle de 72°
We report the investigation of pseudo-ten-fold surfaces on two complex metallic alloys considered as approximants to the decagonal quasicristal. The atomic and electronic structure of the both samples is investigated by means of a multi-technique approach supported by ab initio electronic structure calculations. The main termination of the (100) surface of Al13Co4 is attributed to an incomplete puckered layer. The (010) surface of Al3(Mn, Pd) exhibits an important amount of structural imperfections. With the exception of several vacancies, this surface is identical to the complete puckered layer. In a second stage, both surfaces have been used as templates for the growth of metallic thin films. On both surfaces, Pb adatoms adopt a pseudomorphic growth mode up to one monolayer. For the Al13Co4 surface, the sticking coefficient of Pb vanishes upon the completion of the monolayer. However, it remains sufficient for the growth of additional layers on the Al3(Mn, Pd) (010) surface. The adsorption of Cu on the Al13Co4 surface follows also a pseudomorphic growth mode up to one monolayer. The ß-Al(Cu, Co) phase appears for coverages greater than one monolayer. For higher temperature deposition, the ß-phase is followed by the formation of the ?-Al4Cu9 phase. Both ß and ? phases grow as two (110) domains rotated by 72° from each other

3

Loustau, Brice. "La géométrie symplectique de l'espace des structures projectives complexes sur une surface". Toulouse 3, 2011. http://thesesups.ups-tlse.fr/2071/.

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Cette thèse est consacrée à l'étude de la géométrie symplectique complexe de l'espace de déformations des structures projectives complexes sur une surface. En explorant les connexions entre les différentes approches possibles de cette géométrie symplectique, l'auteur essaie d'en donner une description globale et unificatrice. La structure symplectique cotangente provenant de la paramétrisation schwarzienne est étudiée en détail et comparée à la structure symplectique canonique de la variété des caractères, clarifiant et généralisant un théorème de S. Kawai. Il s'en ensuit une généralisation de résultats dûs à C. McMullen, notamment de la réciprocité quasifuchsienne. La structure symplectique cotangente est également abordée à travers la notion de surfaces minimales dans les variétés hyperboliques de dimension 3. Enfin, cette géométrie symplectique est décrite dans un cadre hamiltonien en relation avec les coordonnées de Fenchel-Nielsen complexes sur l'espace quasifuchsien, précisant les résultats obtenus par I. Platis
This thesis investigates the complex symplectic geometry of the deformation space of complex projective structures on a surface. The author attempts to give a global and unifying picture of this symplectic geometry by exploring the connections between different possible approaches. The cotangent symplectic structure given by the Schwarzian parametrization is studied in detail and compared to the canonical symplectic structure on the character variety, clarifying and generalizing a theorem of S. Kawai. Generalizations of results of C. McMullen are derived, notably quasifuchsian reciprocity. The cotangent symplectic structure is also addressed through the notion of minimal surfaces in hyperbolic 3-manifolds. Finally, the symplectic geometry is described in a Hamiltonian setting with the complex Fenchel-Nielsen coordinates on the quasifuchsian space, recovering results of I. Platis

4

Makki, Ali. "Morphismes harmoniques et déformation de surfaces minimales dans des variétés de dimension 4". Thesis, Tours, 2014. http://www.theses.fr/2014TOUR4013/document.

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Dans cette thèse, nous étudions la structure d’un morphisme harmonique F d’une variété riemannienne M4 dans une surface N2 au voisinage d’un point critique mO. Si mO est un point I critique isolé ou si M4 est compact sans bord, nous montrons que F est pseudo-Holomorphe par rapport à une structure presque hermitienne definie dans un voisinage de mO. Si M4 est compact sans bord, les fibres singuliers de F sont des surfaces minimales avec points de branchement. Ensuite, nous étudions des exemples de morphismes harmoniques due a Burel de (S4, gk,l) dans S2 où (gk,I) est une famille de métriques conforme à la métrique canonique. Nous construisons tout d’abord une application semi-Conforme Φk,l de S4 dans S2 en composant deux applications semi-Conformes régulières, F de S4 dans S3 et Φk,i, de S3 dans S2. II résulte de Baird-Eells que le fibres régulier de øk,l pour tout k, I sont minimales. Si [k] = [l] = 1, l’ensemble des points critiques est donnée par l’image réciproque du pâle nord: il consiste en deux 2-Sphères ayant deux points d’intersection. Si k, I 6= 1 l’ensemble des points critiques sont les images réciproques du pôle nord (de la même façon que pour k = t = 1 deux sphères, mais avec une multiplicité I) ainsi que la pré-Image du pôle sud (un tore) avec multiplicité k. Enfin, nous étudions une construction due à Baird-Ou de morphismes harmoniques d’une ensembles ouverts de (S2×S2, can) dans S2. Nous vérifions qu’ils sont holomorphe par rapport à une des quatre structures complexes canoniques hermitiennes
In this thesis, we are interested in harmonic morphisms between Riemannian manifolds (Mm, g) and (Nn, h) for m > n. Such a smooth map is a harmonic morphism if it pulls back local harmonic functions to local harmonic functions: if ƒ : V → ℝ is a harmonic function on an open subset V on N and Φ-1(V) is non-Empty, then the composition ƒ ∘ Φ : Φ-1(V) → ℝ is harmonic. The conformal transformations of the complex plane are harmonic morphisms. In the late 1970's Fuglede and Ishihara published two papers ([Fu]) and ([Is]), where they discuss their results on harmonic morphisms or mappings preserving harmonic functions. They characterize non-Constant harmonic morphisms F : (M,g) → (N,h) between Riemannian manifolds as those harmonic maps, which are horizontally conformal, where F horizontally conformal means : for any x ∈ M with dF(x) ≠ 0, the restriction of dF(x) to the orthogonal complement of kerdF(x) in TxM is conformal and surjective. This means that we are dealing with a special class of harmonic maps

5

Yoshida, Yuichiro. "Energy Surface Explorations of Clusters, Transition-Metal Complexes, and Self-Assembled Systems". Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/263681.

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6

Deschamps, Guillaume. "Espaces twistoriels et structures complexes exotiques". Phd thesis, Université Rennes 1, 2005. http://tel.archives-ouvertes.fr/tel-00011091.

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Dans cette thèse, nous utilisons la théorie des espaces twistoriels afin de construire des structures complexes non standards (en un sens bien précis) sur des produits de 4-variétés réelles avec la sphère de dimension deux. Pour cela nous explicitons l'ensemble des surfaces complexes dont le fibré twistoriel est topologiquement trivial. Dans un deuxième temps nous déterminons parmi ces surfaces celles qui peuvent être munies d'une métrique riemannienne anti-autoduale. De ces résultats, nous déduisons une famille d'exemples simples de 4-variétés réelles parallélisables sans structure complexe. L'espace twistoriel associé à ces variétés admet une structure complexe. C'est notre première classe de 6-variétés munies d'une structure complexe non standard. Une deuxième classe d'exemple sera construite à partir de ces travaux. Enfin, et de façon indépendante, nous étudions brièvement les propriétés de connexités rationnelles des espaces twistoriels.

7

Palmer, Darryl M. "Structural and surface chemical studies of zirconium and aluminium complexes". Thesis, University of Newcastle Upon Tyne, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.244862.

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8

Meier, Matthias. "Influence de la liaison chimique sur la structure des surfaces d'alliages métalliques complexes". Thesis, Université de Lorraine, 2015. http://www.theses.fr/2015LORR0257/document.

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Un alliage métallique complexe est un intermétallique dont la maille est constituée d'un nombre important d'atomes et dont la structure peut être souvent décrite comme un empilement de motifs d'atomes reliés par des liaisons de type covalent. Al5Co2 est l'un de ces composés et est un catalyseur potentiel pour la semi-hydrogénation d'acétylène. L'influence de la structure tridimensionnelle sur les surfaces bidimensionnelles et donc la réactivité est étudiée. Pour se faire, le système massif est analysé en utilisant la DFT afin d'éclaircir ses propriétés thermodynamiques, électroniques et vibrationnelles. Les valeurs calculées, expérimentales et celles de la littérature sont en bon accord. La structure des surfaces de bas indice, (001), (100) et (2-10) est étudiée. Une combinaison de techniques d'analyse de surface sous ultra-vide - LEED, STM - et de DFT est utilisée pour les déterminations structurales. Les résultats indiquent que: (i) la structure des surfaces dépend des conditions de préparation, comme la température de recuit, (ii) la structure des surfaces peut être interprétée comme étant constituée de motifs tronqués où certaines liaisons de type covalent sont brisées. Les sites et les énergies d'adsorption des molécules impliquées dans la réaction de semi-hydrogénation sont calculés pour les trois surfaces. Pour les sites favorables, des distances spécifiques entre atomes d'hydrogène adsorbés et atomes de Co de surface et de sous-surface peuvent être observées. Les atomes de Co de sous-surface ont un caractère donneur d'électrons, stabilisant les atomes adsorbés en surface. En se basant sur des calculs NEB, de possibles chemins réactionnels sur la surface (2-10) sont proposés. L'activité calculée est similaire à celle obtenue pour la surface d'Al13Co4, qui est considérée comme un bon catalyseur. La sélectivité - la compétition entre la désorption d'éthylène et son hydrogénation en éthyle - est discutée
A complex metallic alloy is an intermetallic with a large unit cell and whose structure can often be seen as a stacking of motifs of strongly covalent-like bonded atoms. Al5Co2 is such a compound and is a potential catalyst for the semi-hydrogenation of acetylene. The influence of the 3-dimensional structure on 2-dimensional surfaces is investigated. Therefore, the bulk system is analysed using DFT to gain insight in the thermodynamic, electronic and vibrational properties. Good agreements between calculated results, experimental ones and results found in the literature are obtained. The low index (001), (100) and (2-10) surfaces are investigated. A combination of surface analysis techniques under ultra high vacuum - LEED, STM - and DFT calculations is used for the structural investigations. The results show that: (i) the surface structure depends on the preparation conditions, such as the annealing temperature, (ii) the surface structure can be interpreted as truncated motif parts, where the covalent-like bonds are broken. Adsorption sites and energies of molecules involved in the semi-hydrogenation reaction are calculated for all three surfaces. For favourable adsorption sites, specific distances of adsorbed H atoms with Co surface and subsurface atoms are observed. These Co subsurface atoms have an electron donor character, stabilising the adsorbed atoms at the surface. Based on NEB calculations, possible reaction paths on the (2-10) surface are proposed. The calculated activity is similar to the one obtained for the Al13Co4 surface, which is considered a good catalyst. The selectivity - the competition between desorption of ethylene and its further hydrogenation - is discussed

9

D'Ornelas, Lindora. "Chimie organométallique de surface réactivité des clusters moléculaires de rhuthénium et d'osmium à la surface des oxydes divisés, structure et réactivité des analogues moléculaires des complexes de surface". Grenoble 2 : ANRT, 1986. http://catalogue.bnf.fr/ark:/12148/cb37597436v.

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10

Sausse, Pascal. "Effets de composés polyphénoliques sur la structure et les propriétés de couches d'adsorption de caséine B en milieu hydro-alcoolique". Paris 6, 2003. http://www.theses.fr/2003PA066586.

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Libri sul tema "Structure des complexes de surface":

1

A, Burgen, e Barnard Eric A. 1927-, a cura di. Receptor subunits and complexes. Cambridge [England]: Cambridge University Press, 1992.

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T, Andras Maria, Hepp Aloysius F e United States. National Aeronautics and Space Administration., a cura di. Reactivity of [pi]-complexes of Ti, V, and Nb towards dithioacetic acid: Synthesis and structure of novel metal sulfur-containing complexes. [Washington, DC]: National Aeronautics and Space Administration, 1990.

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3

T, Andras Maria, Hepp Aloysius F e United States. National Aeronautics and Space Administration., a cura di. Reactivity of [pi]-complexes of Ti, V, and Nb towards dithioacetic acid: Synthesis and structure of novel metal sulfur-containing complexes. [Washington, DC]: National Aeronautics and Space Administration, 1990.

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4

Blinov, L. M. Structure and properties of liquid crystals. Dordrecht [Netherlands]: Springer, 2010.

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Harris, J. Robin, e Egbert J. Boekema, a cura di. Membrane Protein Complexes: Structure and Function. Singapore: Springer Singapore, 2018. http://dx.doi.org/10.1007/978-981-10-7757-9.

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Hermann, Klaus. Crystallography and Surface Structure. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527633296.

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Steedman, Mark. Surface structure and interpretation. Cambridge, Mass: MIT Press, 1996.

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Jibril, Ibrahim. Synthesis, structure and reactivity of oligometallic complexes. Konstanz: Hartung-Gorre, 1985.

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Harris, J. Robin, e Jon Marles-Wright, a cura di. Macromolecular Protein Complexes II: Structure and Function. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-28151-9.

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Harris, J. Robin, e Jon Marles-Wright, a cura di. Macromolecular Protein Complexes III: Structure and Function. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-58971-4.

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Più fonti

Capitoli di libri sul tema "Structure des complexes de surface":

1

Hasim, Nurulhawa Ali, e Mohd Rafie Johan. "Structure, Surface and Hardness Properties of YxAgyBa2Cu3O7-δ Composites Superconductor". In Materials with Complex Behaviour II, 463–68. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-22700-4_28.

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Marcus, P. M., e F. Jona. "Complete Surface Structures". In Solvay Conference on Surface Science, 61–68. Berlin, Heidelberg: Springer Berlin Heidelberg, 1988. http://dx.doi.org/10.1007/978-3-642-74218-7_6.

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Almlöf, Jan. "Chemical Applications of Energy Derivatives: Frequency Shifts as a Probe of Molecular Structure in Weak Complexes". In Geometrical Derivatives of Energy Surfaces and Molecular Properties, 289–302. Dordrecht: Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4584-5_23.

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Gao, Y., J. Xiang, Z. Yu, G. Han e H. Jing. "Influence of Carbon Nanotubes on the Fracture Surface Characteristics of Cementitious Composites Under the Brazilian Split Test". In Lecture Notes in Civil Engineering, 503–12. Singapore: Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-3330-3_53.

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AbstractTo better analyze the reinforcing mechanisms of carbon nanotubes (CNTs) in cementitious composites, the micromorphological characteristics of the fracture surface of cement-based specimens under the Brazilian split test were investigated. The results demonstrated that the addition of CNTs promoted nucleation and pore filling effects that optimized the pore structure and inhibited the development of microcracks in the cement matrix during loading. Due to the ultra-high specific surface area and bridging effects of CNTs, the formation of hydration products was promoted, internal microcracks and micropores were effectively reduced, and the regularity and integrity of the samples also improved. Therefore, under tensile loading, CNT-reinforced cementitious composites absorbed more energy, resulting in more complex stress paths and rougher fracture surfaces.

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Bob, Corneliu, Sorin Dan, Catalin Badea, Aurelian Gruin e Liana Iures. "Strengthening of the Frame Structure at the Timisoreana Brewery, Romania". In Case Studies of Rehabilitation, Repair, Retrofitting, and Strengthening of Structures, 57–80. Zurich, Switzerland: International Association for Bridge and Structural Engineering (IABSE), 2010. http://dx.doi.org/10.2749/sed012.057.

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<p>Many structures built in Romania before 1970 were designed for gravity loads with inadequate lateral load resistance because earlier codes speciﬁed lower levels of seismic loads. Some of these structures are still in service beyond their design life. Also, some deterioration was observed in existing structures due to the actions of different hazard factors. This paper presents the case study of a brewery with reinforced concrete framed structure of ﬁve storeys and a tower of nine storeys, which has been assessed and strengthened. The brewery and the tower were built in 1961 and an extension in 1971. An assessment performed in 1999 showed up local damages at slabs, main girders, secondary beams, and columns; concrete carbonation; concrete cover spalled over a large surface; complete corrosion of many stirrups and deep corrosion of main reinforcement; and some broken reinforcement. Such damage was caused by salt solution, CO2, relative humidity RH 80%, and temperatures over 40◦C. Also, inadequate longitudinal reinforcement was deduced≈ from the structural analysis. The initial design, done in 1960, was according to the Romanian codes of that time with provisions at low seismic actions. The structural system weakness is due to present-day high seismic actions. The rehabilitation of the reinforced concrete structure was performed by jacketing with reinforced concrete for the main and secondary beams and columns. In 2003, due to continuous operation and subsequent damage of the structure, a new assessment was required. It was found that some beams and one column were characterized by inadequate main and shear reinforcement as well as corrosion of many stirrups at beams. The strengthening solution adopted was based on carbon ﬁbre reinforced polymer composites for beams and column.</p>

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Krüger, Nina, Jan Brüning, Leonid Goubergrits, Matthias Ivantsits, Lars Walczak, Volkmar Falk, Henryk Dreger, Titus Kühne e Anja Hennemuth. "Deep Learning-Based Pulmonary Artery Surface Mesh Generation". In Statistical Atlases and Computational Models of the Heart. Regular and CMRxRecon Challenge Papers, 140–51. Cham: Springer Nature Switzerland, 2024. http://dx.doi.org/10.1007/978-3-031-52448-6_14.

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AbstractProperties of the pulmonary artery play an essential role in the diagnosis and treatment planning of diseases such as pulmonary hypertension. Patient-specific simulation of hemodynamics can support the planning of interventions. However, the variable complex branching structure of the pulmonary artery poses a challenge for image-based generation of suitable geometries. State-of-the-art segmentation-based approaches require an interactive 3D surface reconstruction to prepare the simulation geometry. We propose a deep learning approach to generate a 3D surface mesh of the pulmonary artery from CT images suitable for simulation. The proposed method is based on the Voxel2Mesh algorithm and includes a voxel encoder and decoder as well as a mesh decoder to deform a prototype mesh. An additional centerline coverage loss facilitates the reconstruction of the branching structure. Furthermore, vertex classification allows for the definition of in- and outlets. Our model was trained with 48 human cases and tested on 10 human cases annotated by two observers. The differences in the anatomical parameters inferred from the automatic surface generation correspond to the differences between the observers’ annotations. The suitability of the generated mesh geometries for numerical flow simulations is demonstrated.

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Barth, Wolf P., Klaus Hulek, Chris A. M. Peters e Antonius Ven. "Topological and Differentiable Structure of Surfaces". In Compact Complex Surfaces, 375–99. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-642-57739-0_10.

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Sato, Eiichi, e Heinz Spindler. "On the structure of 4 folds with a hyperplane section which is a ℙ1 bundle over a ruled surface". In Complex Analysis and Algebraic Geometry, 145–49. Berlin, Heidelberg: Springer Berlin Heidelberg, 1986. http://dx.doi.org/10.1007/bfb0077001.

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Giarlelis, Christos. "Geotechnical Aspects of Structural Failures". In Characteristic Seismic Failures of Buildings, 149–87. Zurich, Switzerland: International Association for Bridge and Structural Engineering (IABSE), 2019. http://dx.doi.org/10.2749/sed016.149.

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<p>Strong seismic shaking is recognized as the direct cause of structural failures. In many cases, however, the factor that initiates the structural damage is ground failure or ground displacement. This chapter deals with the identiﬁcation of all geotechnical related structural failures. Surface fault rupture has been a well-acknowledged cause of failures of structures built across or near the fault, which are increasing in frequency as the man-made environment constantly expands to new areas. Seismically induced rockfalls, landslides and slope failures have also been associ-ated with major disasters with an increasing frequency in some cases due to an expanding popu-lation, which encroach on areas with landslide risk or in other cases as result of the destruction of the natural environment (vegetation and water routes), which have protected these slopes in the past. Foundation damage may be a result of failure of shallow foundations or piles. In addition, although liquefaction and ground settlement are technically part of foundation failures, they are usually treated as separate, special cases. Retaining wall structures, usually considered as simple systems, may display a complex behaviour, which can be related to extensive seismic failures. Finally, not taking into account soil–structure interaction (SSI) may have a detrimental effect on the dynamic response of structures. Although SSI may never be the direct cause of a structural failure, it has proven to be, in several cases, the underlying reason for the analysis misconception that led to the failure.</p>

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Kurochkina, Natalya. "Multiprotein Complexes". In Protein Structure and Modeling, 153–83. Singapore: Springer Singapore, 2019. http://dx.doi.org/10.1007/978-981-13-6601-7_6.

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Atti di convegni sul tema "Structure des complexes de surface":

1

Heaven, Michael C. "Structure and dynamics of OH/D-Rg complexes". In OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1992. http://dx.doi.org/10.1364/oam.1992.thi3.

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Abstract (sommario):

The open-shell van der Waals complexes OH/D-Rg (Rg = Ne, Ar, Kr) have attracted much experimental and theoretical attention during the past few years. These complexes are easily detected and small enough for rigorous theoretical treatment. Large differences in the intermolecular potential energy surfaces for the ground (X2∏) and electronically excited (A2∑+) states permit the observation of progressions of intermolecular vibrational modes. Potential energy surfaces have been derived from analyses of the ro-vibronic level structures. Dissociation energies of the OH/D(A)-Rg bonds were found to be 160 (Ne), 1062 (Ar), and 1840 (Kr) cm−1.

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Kornev, Y. V. "Elastomeric Composites Surface Structure Study by Scanning Electron and Atomic Force Microscopy". In Modern Trends in Manufacturing Technologies and Equipment. Materials Research Forum LLC, 2022. http://dx.doi.org/10.21741/9781644901755-45.

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Abstract. New elastomeric composites were synthesized with filler particles from rice husk products both in micro and sub-micron sizes. The obtained composites surface structure was investigated by scanning electron and atomic force microscopy. The application as a prospective strengthening sub-micron sizes filler for the composite complexes creation with high elastic and strength properties have been shown.

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Zhang, Jie, e Oz Yilmaz. "Near‐surface corrections for complex structure imaging". In SEG Technical Program Expanded Abstracts 2005. Society of Exploration Geophysicists, 2005. http://dx.doi.org/10.1190/1.2148247.

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Kannan, R., D. Sivakumar, Michio Tokuyama, Irwin Oppenheim e Hideya Nishiyama. "Drop Impact on a Solid Surface Comprising Micro Groove Structure". In COMPLEX SYSTEMS: 5th International Workshop on Complex Systems. AIP, 2008. http://dx.doi.org/10.1063/1.2897870.

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Kashin, Oleg A., Alexander I. Lotkov, Dmitry P. Borisov, Vladimir A. Slabodchikov, Vladimir M. Kuznetsov, Andrey N. Kudryashov e Konstantin V. Krukovsky. "Plasma immersion ion implantation for surface treatment of complex branched structures". In ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2016: Proceedings of the International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016. Author(s), 2016. http://dx.doi.org/10.1063/1.4966375.

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Slabodchikov, Vladimir A., Stanislav V. Ovchinnikov e Vladimir M. Kuznetsov. "Composition and structure of Si-doped NiTi with a complex surface profile". In PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS’17). Author(s), 2017. http://dx.doi.org/10.1063/1.5013883.

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Miller, Roger E. "Infrared-Molecular Beam Spectroscopy: the Study of Weakly Bound Molecular Complexes as a Probe of Potential Energy Surfaces and Molecular Dynamics". In High Resolution Spectroscopy. Washington, D.C.: Optica Publishing Group, 1993. http://dx.doi.org/10.1364/hrs.1993.tua2.

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Abstract (sommario):

Infrared laser spectroscopy has become a powerful tool in the study of weakly bound molecular complexes. The molecular constants obtained from these spectra can be used to determine the "structure" of the complex, for systems where this is a meaningful concept, while, in complexes which undergo wide amplitude excursions from their equilibrium geometries, the spectroscopy is often sensitive to the details of the intermolecular potential energy surface. In many cases, these spectra are sensitive to both the internal dynamics of the complex and the vibrational predissociation dynamics that result from the excitation process.

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Na, Jeong K., James L. Blackshire e Samuel J. Kuhr. "Detection of surface breaking fatigue crack on a complex aircraft structure with Rayleigh surface waves". In SPIE Smart Structures and Materials + Nondestructive Evaluation and Health Monitoring, a cura di Tribikram Kundu. SPIE, 2009. http://dx.doi.org/10.1117/12.815079.

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Nobes*, David C., e Harry M. Jol. "Enhancing Form and Structure: Complex Attributes as Aids for Ground Penetrating Radar Interpretation". In Near-Surface Asia Pacific Conference, Waikoloa, Hawaii, 7-10 July 2015. Society of Exploration Geophysicists, Australian Society of Exploration Geophysicists, Chinese Geophysical Society, Korean Society of Earth and Exploration Geophysicists, and Society of Exploration Geophysicists of Japan, 2015. http://dx.doi.org/10.1190/nsapc2015-082.

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Zimmermann, Kristen A., Jianfei Zhang, Harry Dorn, Christopher Rylander e Marissa Nichole Rylander. "Synthesis and Cytotoxicity Analysis of Carbon Nanohorn-Quantum Dot Complexes". In ASME 2011 Summer Bioengineering Conference. American Society of Mechanical Engineers, 2011. http://dx.doi.org/10.1115/sbc2011-53968.

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Carbon nanoparticles have the potential to significantly impact the medical field over the next decade. Currently, carbon nanoparticles are being studied for a myriad of applications, including drug delivery, selective laser therapy, imaging, and biosensing. The most common type of carbon particles being investigated are carbon nanotubes (CNTs). CNTs are attractive materials for medical applications because of their physical properties and the ease with which they can be surface modified; however, there is a great deal of controversy over their possible toxicity. A more novel type of CNT that was discovered in 1999 by Iijima et al. is the carbon nanohorn [1]. Individual single-walled nanohorns (SWNHs) are single graphene sheets that roll into a conical open ended structure. The open ends of these cones are then attracted to one another through van der Waals interactions and form a flower-like final structure [2]. SWNHs are more favorable for medical applications because they are produced without the use of metal catalysts abating the concern of toxicity associated with CNTs.

Rapporti di organizzazioni sul tema "Structure des complexes de surface":

1

Samuel Traina e Shankar Sharma. Contaminant Organic Complexes: Their Structure and Energetics in Surface Decontamination. Office of Scientific and Technical Information (OSTI), luglio 2005. http://dx.doi.org/10.2172/841683.

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Ainsworth, Calvin C., Donald M. Friedrich, Benjamin P. Hay, Satish C. B. Myneni e Samuel J. Traina. Contaminant-Organic Complexes, Their Structure and Energetics in Surface Decontamination Processes. Office of Scientific and Technical Information (OSTI), giugno 1999. http://dx.doi.org/10.2172/831220.

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Ainsworth, Calvin C., Benjamin P. Hay, Samuel J. Traina e Satish C. B. Myneni. Contaminant-Organic Complexes, Their Structure and Energetics in Surface Decontamination Processes. Office of Scientific and Technical Information (OSTI), giugno 2000. http://dx.doi.org/10.2172/831221.

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Ainsworth, Calvin C., Benjamin P. Hay, Samuel J. Traina e Satish C. B. Myneni. Contaminant-Organic Complexes: Their Structure and Energetics in Surface Decontamination Processes. Office of Scientific and Technical Information (OSTI), giugno 2002. http://dx.doi.org/10.2172/835365.

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Ainsworth, Calvin C., Benjamin P. Hay, Samuel J. Traina e Satish C. B. Myneni. Contaminant-Organic Complexes: Their Structure and Energetics in Surface Decontamination Processes. Office of Scientific and Technical Information (OSTI), giugno 2003. http://dx.doi.org/10.2172/835367.

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Satish C. B. Myneni. Contaminant Organic Complexes: Their Structure and Energetics in Surface Decontamination Processes. Office of Scientific and Technical Information (OSTI), dicembre 2005. http://dx.doi.org/10.2172/861663.

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Samuel J. Traina e Shankar Sharma. Technical Report: Contaminant Organic Complexes: Their structure and energetics in surface decontamination. Office of Scientific and Technical Information (OSTI), aprile 2007. http://dx.doi.org/10.2172/902502.

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Buesseler, K. O., M. Dai e D. J. Repeta. Speciation and structural characterization of Plutonium and Actinide-organic complexes in surface and ground waters. Office of Scientific and Technical Information (OSTI), giugno 1999. http://dx.doi.org/10.2172/827047.

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Buesseler, K. O., D. J. Repeta e J. M. Kelley. Speciation and structural characterization of plutonium and actinide-organic complexes in surface and groundwaters. 1998 annual progress report. Office of Scientific and Technical Information (OSTI), giugno 1998. http://dx.doi.org/10.2172/12615.

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Buesseler, K. O., D. J. Repeta e J. M. Kelley. Speciation and structural characterization of plutonium and actinide-organic complexes in surface and groundwaters. 1998 annual progress report. Office of Scientific and Technical Information (OSTI), giugno 1998. http://dx.doi.org/10.2172/13469.

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