Bibliografías temáticas / Very high spin molecules

Literatura académica sobre el tema "Very high spin molecules"

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Publicado: 18 de mayo de 2024

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Artículos de revistas sobre el tema "Very high spin molecules"

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Dougherty, Dennis A., S. Joshua Jacobs, Scott K. Silverman, Michael M. Murray, David A. Shultz, Anthony P. West y Jeffrey A. Clites. "New Organic Polymers And Molecules With Very High Spin States". Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals 232, n.º 1 (agosto de 1993): 289–304. http://dx.doi.org/10.1080/10587259308035719.

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Estrada, Ernesto. "The electron density function of the Hückel (tight-binding) model". Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474, n.º 2210 (febrero de 2018): 20170721. http://dx.doi.org/10.1098/rspa.2017.0721.

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The Hückel (tight-binding) molecular orbital (HMO) method has found many applications in the chemistry of alternant conjugated molecules, such as polycyclic aromatic hydrocarbons (PAHs), fullerenes and graphene-like molecules, as well as in solid-state physics. In this paper, we found analytical expressions for the electron density matrix of the HMO method in terms of odd-powers of its Hamiltonian. We prove that the HMO density matrix induces an embedding of a molecule into a high-dimensional Euclidean space in which the separation between the atoms scales very well with the bond lengths of PAHs. We extend our approach to describe a quasi-correlated tight-binding model, which quantifies the number of unpaired electrons and the distribution of effectively unpaired electrons. In this case, we found that the corresponding density matrices induce embedding of the molecules into high-dimensional Euclidean spheres where the separation between the atoms contains information about the spin–spin repulsion between them. Using our approach, we found an analytic expression which explains the bond length alternation in polyenes inside the HMO framework. We also found that spin–spin interaction explains the alternation of distances between pairs of atoms separated by two bonds in conjugated molecules.
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Cui, Xing-Qian, Qian Liu, Zhi-Qiang Fan y Zhen-Hua Zhang. "Effects of oxygen adsorption on spin transport properties of single anthracene molecular devices". Acta Physica Sinica 69, n.º 24 (2020): 248501. http://dx.doi.org/10.7498/aps.69.20201028.

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With the miniaturization of molecular devices, high-performance nano devices can be fabricated by controlling the spin states of electrons. Because of their advantages such as low energy consumption, easy integration and long decoherence time, more and more attention has been paid to them. So far, the spin filtration efficiency of molecular device with graphene electrode is not very stable, which will decrease with the increase of voltage, and thus affecting its applications. Therefore, how to enhance the spin filtration efficiency of molecular device with graphene electrode becomes a scientific research problem. Using the first principle calculations based on density functional theory combined with non-equilibrium Green’s function, the physical mechanism of regulating the spin polarization transport properties of single anthracene molecule device with graphene nanoribon as electrode is investigated by molecular oxygen adsorption. In order to explore the effect of the change of the connection mode between single anthracene molecule and zigzag graphene nanoribbon electrode on the spin transport properties of the device, we establish two models. The first model is the model M1, which is the single anthracene molecule longitudinal connection, and the second model is the model M2, which is the single anthracene molecule lateral connection. The adsorption model of single oxygen molecule is denoted by M1O and M2O respectively. The results show that when none of oxygen molecules is adsorbed, the spin filtering effect of single anthracene molecule connecting graphene nanoribbons laterally (M2) is better than that of single anthracene molecule connecting graphene nanoribbons longitudinally (M1). After oxygen molecules are adsorbed on single anthracene molecule, the enhanced localized degree of transport eigenstate will make the spin current of the two kinds of devices decrease by nearly two orders of magnitude. However, molecular oxygen adsorption significantly improves the spin filtering efficiency of the device and enhances the application performance of the device. The maximal spin filtering efficiency of single anthracene molecule connecting graphene nanoribbons longitudinal (M1O) can be increased from 72% to 80%. More importantly, the device with single anthracene molecule connecting graphene nanoribbons laterally (M2) maintains nearly 100% spin filtering efficiency in a bias range from –0.5 V to +0.5 V. These results provide more theoretical guidance for practically fabricating spin molecular devices and regulating their spin transport properties.
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Jackowski, Karol y Mateusz A. Słowiński. "Searching for the Best Values of NMR Shielding and Spin-Spin Coupling Parameters: CH4-nFn Series of Molecules as the Example". Molecules 28, n.º 3 (3 de febrero de 2023): 1499. http://dx.doi.org/10.3390/molecules28031499.

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Attempts at the theoretical interpretation of NMR spectra have a very long and fascinating history. Present quantum chemical calculations of shielding and indirect spin-spin couplings permit modeling NMR spectra when small, isolated molecules are studied. Similar data are also available from NMR experiments if investigations are performed in the gas phase. An interesting set of molecules is formed when a methane molecule is sequentially substituted by fluorine atoms—CH4-nFn, where n = 0, 1, 2, 3, or 4. The small molecules contain up to three magnetic nuclei, each with a one-half spin number. The spectral parameters of CH4-nFn can be easily observed in the gas phase and calculated with high accuracy using the most advanced ab initio methods of quantum chemistry. However, the presence of fluorine atoms makes the calculations of shielding and spin-spin coupling constants extremely demanding. Appropriate experimental 19F NMR parameters are good but also require some further improvements. Therefore, there is a real need for the comparison of existing NMR measurements with available state-of-the-art theoretical results for a better understanding of actual limits in the determination of the best shielding and spin-spin coupling values, and CH4-nFn molecules are used here as the exceptionally important case.
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Simpson, J. "Nuclear Shapes and Phases at Very High Spin". Physica Scripta T23 (1 de enero de 1988): 37–42. http://dx.doi.org/10.1088/0031-8949/1988/t23/005.

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Delgado, Teresa, Antoine Tissot, Laure Guénée, Andreas Hauser, Francisco Javier Valverde-Muñoz, Maksym Seredyuk, José Antonio Real, Sébastien Pillet, El-Eulmi Bendeif y Céline Besnard. "Very Long-Lived Photogenerated High-Spin Phase of a Multistable Spin-Crossover Molecular Material". Journal of the American Chemical Society 140, n.º 40 (14 de septiembre de 2018): 12870–76. http://dx.doi.org/10.1021/jacs.8b06042.

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Haeri, Blaffert, Schöffmann, Blech, Hartl, Garidel y Hinderberger. "Concentration Effects in the Interaction of Monoclonal Antibodies (mAbs) with their Immediate Environment Characterized by EPR Spectroscopy". Molecules 24, n.º 14 (10 de julio de 2019): 2528. http://dx.doi.org/10.3390/molecules24142528.

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Monoclonal antibodies (mAbs) are often needed and applied in high concentration solutions, >100 mg/mL. Due to close intermolecular distances between mAbs at high concentrations (~10-20 nm at 200 mg/mL), intermolecular interactions between mAbs and mAbs and solvent/co-solute molecules become non-negligible. Here, EPR spectroscopy is used to study the high-concentration solutions of mAbs and their effect on co-solvated small molecules, using EPR “spin probing” assay in aqueous and buffered solutions. Such, information regarding the surrounding environments of mAbs at high concentrations were obtained and comparisons between EPR-obtained micro-viscosities (rotational correlation times) and macroscopic viscosities measured by rheology were possible. In comparison with highly viscous systems like glycerol-water mixtures, it was found that up to concentrations of 50 mg/mL, the mAb-spin probe systems have similar trends in their macro- (rheology) and micro-viscosities (EPR), whereas at very high concentrations they deviate strongly. The charged spin probes sense an almost unchanged aqueous solution even at very high concentrations, which in turn indicates the existence of large solvent regions that despite their proximity to large mAbs essentially offer pure water reservoirs for co-solvated charged molecules. In contrast, in buffered solutions, amphiphilic spin probes like TEMPO interact with the mAb network, due to slight charge screening. The application of EPR spectroscopy in the present work has enabled us to observe and discriminate between electrostatic and hydrophobic kinds of interactions and depict the potential underlying mechanisms of network formation at high concentrations of mAbs. These findings could be of importance as well for the development of liquid-liquid phase separations often observed in highly concentrated protein solutions.
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Furman, Gregory y Shaul Goren. "Spin-Lattice Relaxation of Dipolar Energy in Fluid Confined to Nanosize Cavities". Materials Science Forum 721 (junio de 2012): 47–52. http://dx.doi.org/10.4028/www.scientific.net/msf.721.47.

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We shown that by means of the two pulse sequence, the spin system of a liquid entrapped into nanosize cavities can be prepared in quasi-equilibrium states of high dipolar order. Then the dipolar order relaxes to thermal equilibrium with the lattice with a relaxation time T1d. It was shown that large number of spins T1d increases as the square to the concentration of the molecules C and decreases as inverse of the number of spins, T1d - C²/N. Study of spin lattice relaxation of dipolar energy in a spin system under the bounded region is important for extracting very useful parameter characterized nanomaterials from NMR experimental data.
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Ghosh, Pratyush, Antonios M. Alvertis, Rituparno Chowdhury, Petri Murto, Alexander J. Gillett, Shengzhi Dong, Alexander J. Sneyd et al. "Decoupling excitons from high-frequency vibrations in organic molecules". Nature 629, n.º 8011 (8 de mayo de 2024): 355–62. http://dx.doi.org/10.1038/s41586-024-07246-x.

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AbstractThe coupling of excitons in π-conjugated molecules to high-frequency vibrational modes, particularly carbon–carbon stretch modes (1,000–1,600 cm−1) has been thought to be unavoidable1,2. These high-frequency modes accelerate non-radiative losses and limit the performance of light-emitting diodes, fluorescent biomarkers and photovoltaic devices. Here, by combining broadband impulsive vibrational spectroscopy, first-principles modelling and synthetic chemistry, we explore exciton–vibration coupling in a range of π-conjugated molecules. We uncover two design rules that decouple excitons from high-frequency vibrations. First, when the exciton wavefunction has a substantial charge-transfer character with spatially disjoint electron and hole densities, we find that high-frequency modes can be localized to either the donor or acceptor moiety, so that they do not significantly perturb the exciton energy or its spatial distribution. Second, it is possible to select materials such that the participating molecular orbitals have a symmetry-imposed non-bonding character and are, thus, decoupled from the high-frequency vibrational modes that modulate the π-bond order. We exemplify both these design rules by creating a series of spin radical systems that have very efficient near-infrared emission (680–800 nm) from charge-transfer excitons. We show that these systems have substantial coupling to vibrational modes only below 250 cm−1, frequencies that are too low to allow fast non-radiative decay. This enables non-radiative decay rates to be suppressed by nearly two orders of magnitude in comparison to π-conjugated molecules with similar bandgaps. Our results show that losses due to coupling to high-frequency modes need not be a fundamental property of these systems.
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Caselli, P., O. Sipilä y J. Harju. "Deuterated forms of H 3 + and their importance in astrochemistry". Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 377, n.º 2154 (5 de agosto de 2019): 20180401. http://dx.doi.org/10.1098/rsta.2018.0401.

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At the low temperatures (approx. 10 K) and high densities (approx. 100 000 H 2 molecules per cm −3 ) of molecular cloud cores and protostellar envelopes, a large amount of molecular species (in particular those containing C and O) freeze-out onto dust grain surfaces. It is in these regions that the deuteration of H 3 + becomes very efficient, with a sharp abundance increase of H 2 D + and D 2 H + . The multi-deuterated forms of H 3 + participate in an active chemistry: (i) their collision with neutral species produces deuterated molecules such as the commonly observed N 2 D + , DCO + and multi-deuterated NH 3 ; (ii) their dissociative electronic recombination increases the D/H atomic ratio by several orders of magnitude above the D cosmic abundance, thus allowing deuteration of molecules (e.g. CH 3 OH and H 2 O) on the surface of dust grains. Deuterated molecules are the main diagnostic tools of dense and cold interstellar clouds, where the first steps toward star and protoplanetary disc formation take place. Recent observations of deuterated molecules are reviewed and discussed in view of astrochemical models inclusive of spin-state chemistry. We present a new comparison between models based on complete scrambling (to calculate branching ratio tables for reactions between chemical species that include protons and/or deuterons) and models based on non-scrambling (proton hop) methods, showing that the latter best agree with observations of NH 3 deuterated isotopologues and their different nuclear spin symmetry states. This article is part of a discussion meeting issue ‘Advances in hydrogen molecular ions: H 3 + , H 5 + and beyond’.
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Tesis sobre el tema "Very high spin molecules"

1

Happ, Peter [Verfasser]. "Heterometallacrowns as high-spin molecules / Peter Happ". Mainz : Universitätsbibliothek Mainz, 2016. http://d-nb.info/1111056099/34.

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Ehara, Masahiro. "Theoretical Studies on the Electronic Structures of Molecules in Excited, Ionized, and High-Spin States". Kyoto University, 1993. http://hdl.handle.net/2433/74638.

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Klimko, Serguei. "ZETA, a zero field spin echo method for very high resolution study of elementary excitations and first application". [S.l.] : [s.n.], 2004. http://deposit.ddb.de/cgi-bin/dokserv?idn=970075324.

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Berlinguette, Curtis Paul. "Nanomagnetic molecular materials based on the hexacyanometallate building block: the preparation and characterization of high-spin cluster and chain compounds". Diss., Texas A&M University, 2003. http://hdl.handle.net/1969.1/2196.

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The work presented herein describes efforts to synthesize and characterize cyanide-bridged molecular compounds with high-spin ground states. This investigation focused primarily on the assembly of hexacyanometallate units with convergent cationic metal complexes that are coordinated to capping ligands. In this manner, a family of related compounds was developed that serve as models for understanding the role of magnetic exchange interactions and anisotropy in nanomagnetic materials. The work presented in Chapter II describes the successful incorporation of the [Fe(CN)6]3- building block into planar geometries with nuclearities ranging from three to ten metal centers. In Chapter III, this methodology was optimized to yield two pentanuclear FeIII/NiII clusters, namely, the trigonal bipyramidal unit, {[Ni(tmphen)2]3[Fe(CN)6]2}, and the extended square, {[Ni(bpy)2(H2O)][Ni(bpy)2]2-[Fe(CN)6]2}. Magnetic measurements on pure phases of these samples revealed that each system exhibits ferromagnetic coupling between the L.S. FeIII and NiII centers, but neither exhibits slow paramagnetic relaxation effects down to T=2K. In Chapter IV, this chemistry was extended to the [Mn(CN)6]3-building block in order to increase magnetic exchange coupling and anisotropy in this cluster type, efforts that resulted in the isolation of the molecule, {[Mn(tmphen)2]3[Mn(CN)6]2}. This cluster exhibits intramolecular antiferromagnetic exchange interactions between the Mn centers which lead to an S=11/2 ground state and a negative ZFS value (D=-0.348 cm-1), parameters that support the experimental observation of Single-Molecule Magnet (SMM) behavior at low temperatures. A detailed investigation of the physical and structural properties of {[Co(tmphen)2]3[Fe(CN)6]2} in Chapters V and VI led to the realization that the cluster exhibits sensitivity to temperature and humidity. The molecule exists in three different electronic isomeric forms in the solid state and undergoes a charge-transfer induced spin-transition (CTIST) under the influence of temperature. The results presented in Chapter VI describe the behavior of this same cluster in solution, the highlight of which is the discovery that water reacts with the cluster to form a fourth electronic isomer. Finally, it is described in Chapter VII that this Co/Fe trigonal bipyramidal unit can be used as a building block for systematically incorporating three metal types into a family of 1-D chain and cluster compounds.
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David, David [Verfasser] y Bernhard [Akademischer Betreuer] Dick. "Development of local Coupled Cluster response methods for high-spin open-shell molecules / David David ; Betreuer: Bernhard Dick". Regensburg : Universitätsbibliothek Regensburg, 2020. http://d-nb.info/1204635846/34.

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Drozdova, Anastasia. "Study of spin-orbit coumed electronics states of Rb2, NaCs and Nak molecules : laser spectroscopy and accurate coupled-channel deperturbation analysis". Thesis, Lyon 1, 2012. http://www.theses.fr/2012LYO10120/document.

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Cette thèse étudie les régions d'irrégularité marquée dans les spectres électroniques des dimères alcalins. Ces perturbations, qui rendent difficile voire impossible l’attribution habituelle et sans ambiguïté des nombres quantiques moléculaires, sont produites par de forts couplages spin-orbite. Des méthodes numériques nous permettent de résoudre l'équation de Schrödinger radiale pour de tels systèmes. Nous avons élaboré des stratégies permettant d’utiliser des formes analytiques pour les courbes d’énergie potentielle moléculaire et pour les fonctions de couplage spin-orbite. Nous prenons en compte les perturbations d’origine spin-orbite, et les effets de couplage spin-rotation dans des calculs d’états couplés, en utilisant des techniques numériques de différences finies et les méthodes de collocation, avec hamiltoniens moléculaires appropriés. La méthode a été testée avec succès sur des données publiées sur NaK, et également sur des données expérimentales obtenues pour des paires d’états électroniques excités fortement couplés (A 1Σ+(u) et b 3Π(u) pour Rb2 et pour NaCs), suite à des expériences de fluorescence induite par laser analysée par spectrométrie de Fourier. En optimisant les paramètres des potentiels moléculaires et des fonctions spin-orbite par le biais d’ajustements itératifs par moindres carrés non-linéaires, les modèles permettent d'atteindre la précision expérimentale (limite Doppler) actuelle. Les résultats sont controlés par étude des effets de substitution isotopique et des intensités observées. Un schéma pour refroidissement optique de NaCs a été proposé à partir des probabilités de transition calculées
This thesis investigates regions of marked irregularity in the electronic spectra of alkali dimers. These perturbations, which make it difficult (if not impossible) to give the usual unambiguous assignment of molecular quantum numbers, are caused by strong spin-orbit coupling between close-lying electronic states. Numerical methods allow us to solve the radial Schrödinger equation for such systems. We have developed strategies to use analytical forms for molecular energy potentials and spin-orbit coupling functions in order to represent such situations, using Hund’s case (a) basis sets. Calculations are then performed using finite difference and collocation methods, with appropriate coupled-channel molecular Hamiltonians that take into account spin-orbit and spin-rotation interactions. Our analytical mapping procedure, based on a reduced variable representation of the radial coordinate, improves the computational efficiency for uniform finite-difference grid solutions of the coupled channel equations. The method has been successfully tested on published data for NaK (D 1Πd 3Πstates), and also on experimental data obtained by laser induced fluorescence and Fourier transform spectrometry for pairs of strongly coupled excited electronic states of heavier alkali species, Rb2 and NaCs (A 1Σ+(u) and b 3Π(u) states). Optimising the parameters of molecular potentials and spin-orbit functions through iterative non-linear least squares fits, the models achieve the current (Doppler limited) experimental level of precision. The validity of the results is confirmed by investigating the effects of isotopic substitution and intensity patterns. Results have been used to predict transition probabilities for a two-step optical cooling cycle for the NaCs molecule
Данная диссертационная работа посвящена изучению возмущений в электронно-колебательно-вращательных спектрах димеров щелочных металлов. Нерегулярности вколебательно-вращательной структуре, вызванные сильным спин-орбитальнымвзаимодействием близко лежащих электронных состояний осложняют, а иногда и делаютневозможным, однозначное отнесение линий в молекулярных спектрах. В данной работе, врамках метода связанных колебательных каналов, разработана модель неадиабатическогоописания энергетических и радиационных свойств синглет-триплетных комплексоввозмущенных состояний, подчиняющихся промежуточным a-b-c случаям связи по Гунду взависимости от величины вращательного квантового числа и межъядерного расстояния.Ключевыми параметрами этой модели являются потенциальные кривые рассматриваемыхсостояний и функции спин-орбитального взаимодействия. Аналитическая замена радиальнойкоординаты в сочетании с аналитическим представлением варьируемых функций позволилиповысить эффективность решения системы уравнений Шредингера для рассматриваемыхсистем, а также улучшить экстраполяционные свойства неэмпирических функцийпотенциальной энергии. Предложенный подход использован для анализа (представленных влитературе) ровибронных энергий молекулы NaK (D1Π , d3Π состояния), а такжеоригинальных экспериментальных данных, полученных в данной работе методом лазерно-индуцированной флуоресценции для сильно возмущенных электронных состояний Rb2 иNaCs ( A1Σ(u)+ и b3Π(u) состояния). Проверка адекватности полученных структурныхпараметров выполнена путем предсказания и сопоставления с экспериментом (1)энергетических свойств для различных изотопомеров; (2) распределения относительныхинтенсивностей в спектрах лазерно-индуцированной флуоресценции с локальновозмущенных уровней комплексов в основное электронное состояние. Результаты,полученные для молекул NaCs, были использованы для расчета оптимальных путейдвухступенчатой оптической конверсии неустойчивых электронно-возбужденных молекул,образующихся в результате столкновений холодных атомов, на низший по энергиировибронный уровень основного электронного состояния
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Patton, Ashley. "Characterization of the Very Early Development of High Fat Diet-induced Non-alcoholic Fatty Liver Disease (NAFLD) and Efficacy of Novel Therapeutics for its Treatment". Ohio University / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1521811677550828.

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Collaudin, Bernard. "Stabilisation d'hydrogène atomique polarisé en champ magnétique intense (B [inférieur ou égal à] 14 T)". Grenoble 1, 1986. http://www.theses.fr/1986GRE10059.

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Pour l'etude de h|, mise au point d'un appareil compose d'un refrigerateur a dilution de forte puissance (2mw a 100mk) fonctionnant sous champ magnetique intense (14t) produit par des bobines supraconductrices en bain superfluide non sature. Mesures thermodynamiques de temperature, pression et densite apres developpement de jauges de pression tres sensibles (10**(-4)pa) et d'un bolometre pour mesurer l'energie de recombinaison (10**(10) atomes h). Realisation de la stabilisation de h| a des densites superieures a 10**(16) at/cm**(3), entre 0,25 et 0,55k, dans des champs jusqu'a 13,2t
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Mallardeau, Catherine. "L'hydrogène atomique polarisé : interaction avec les films d'Helium : expérience de compression". Paris 6, 1986. http://www.theses.fr/1986PA066186.

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Etude expérimentale de certains mécanismes de recombinaison de H| afin de comprendre les limites à l'obtention de la condensation de Bose Einstein. Mesure de l'énergie d'adsorption de H sur une couche mince 4He en fonction de l'épaisseur de la couche, paramètre qui donne les limites de stabilisation de H à basse température; obtention de la stabilisation sur des couches biomoléculaires. Construction d'un dispositif expérimental pour comprimer le gaz H| en champ magnétique de 20t, pour étudier le taux de recombinaison à 3 corps de H à haute densité et en champ magnétique intense.
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Cheng, Tai-Chung y 鄭泰中. "Magnetic Relaxation in High-Spin Molecules". Thesis, 1998. http://ndltd.ncl.edu.tw/handle/11111520417270110845.

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Libros sobre el tema "Very high spin molecules"

1

NATO, Advanced Research Workshop/European Physical Society Workshop on Simple Molecular Systems at Very High Density (1988 Les Houches Haute Savoie France). Simple molecular systems at very high density. New York: Plenum Press, 1989.

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C, Gautier y United States. National Aeronautics and Space Administration., eds. Calibration of NOAA-7 AVHRR, GOES-6 amd GPES-6 VISSR/VAS solar channels. La Jolla, CA: California Space Instiute, Scripps Institution of Oceanography, 1986.

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C, Gautier y United States. National Aeronautics and Space Administration., eds. Calibration of NOAA-7 AVHRR, GOES-6 amd GPES-6 VISSR/VAS solar channels. La Jolla, CA: California Space Instiute, Scripps Institution of Oceanography, 1986.

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Polian, A. Simple Molecular Systems at Very High Density. Springer, 1989.

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Capítulos de libros sobre el tema "Very high spin molecules"

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Ni, Zhao-Ping y Ming-Liang Tong. "High-Spin Molecules". En Molecular Magnetic Materials, 53–77. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2016. http://dx.doi.org/10.1002/9783527694228.ch3.

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Rajca, Andrzej. "Very High Spin Polyradicals". En ACS Symposium Series, 258–65. Washington, DC: American Chemical Society, 1996. http://dx.doi.org/10.1021/bk-1996-0644.ch017.

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Mallah, Talal y Arnaud Marvilliers. "High-Spin Metal-Ion-Containing Molecules". En Magnetism: Molecules to Materials, 189–226. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2003. http://dx.doi.org/10.1002/9783527620548.ch6a.

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Baumgarten, Martin. "High Spin Molecules Directed Towards Molecular Magnets". En EPR of Free Radicals in Solids II, 205–44. Dordrecht: Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-4887-3_5.

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Baumgarten, Martin. "High Spin Molecules Directed Towards Molecular Magnets". En EPR of Free Radicals in Solids, 491–528. Boston, MA: Springer US, 2003. http://dx.doi.org/10.1007/978-1-4757-5166-6_12.

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Livshits, Vsevolod A. y Derek Marsh. "HF EPR Spectra of Spin Labels in Membranes". En Very High Frequency (VHF) ESR/EPR, 431–64. Boston, MA: Springer US, 2004. http://dx.doi.org/10.1007/978-1-4757-4379-1_13.

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Gaffney, Betty J. y Harris J. Silverstone. "Simulation of the EMR Spectra of High-Spin Iron in Proteins". En EMR of Paramagnetic Molecules, 1–57. Boston, MA: Springer US, 1993. http://dx.doi.org/10.1007/978-1-4615-2892-0_1.

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Marvaud, Valérie, Juan M. Herrera, Thomas Barilero, Fabien Tuyeras, Raquel Garde, Ariane Scuiller, Caroline Decroix, Martine Cantuel y Cédric Desplanches. "High Spin and Anisotropic Molecules Based on Polycyanometalate Chemistry". En Molecular Magnets Recent Highlights, 33–47. Vienna: Springer Vienna, 2002. http://dx.doi.org/10.1007/978-3-7091-6018-3_3.

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Teki, Y., M. Okamoto, K. Sato, T. Takui, T. Kinoshita y K. Itoh. "Topology, Spin-Density Distributions, and Spin Alignment in Organic High-Spin Molecules as Studied by Endor". En 25th Congress Ampere on Magnetic Resonance and Related Phenomena, 522–23. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-76072-3_273.

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Aoki, Yuriko, Yuuichi Orimoto y Akira Imamura. "Simple High-Spin Index L ij for Ferromagnetic Organic Molecules". En SpringerBriefs in Molecular Science, 61–99. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-49829-4_3.

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Actas de conferencias sobre el tema "Very high spin molecules"

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Cerny, Timothy M., Xue-Qing Tan, Eric S. J. Robles, Andrew M. Ellis, James M. Williamson y Terry A. Miller. "High Resolution Electronic Spectroscopy of ZnCH3 and CdCH3". En High Resolution Spectroscopy. Washington, D.C.: Optica Publishing Group, 1993. http://dx.doi.org/10.1364/hrs.1993.mb3.

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The number of organometallic free radicals studied spectroscopically in the gas phase has been very limited until quite recently. Application of Broida oven, laser photolysis and laser photolysis/vaporization techniques to synthesize these transient species has significantly enlarged the number of reports over the past few years. This research group’s contribution to the area have been a series of reports by Robles, Ellis and Miller detailing electronic and vibrational structures (~.5 cm-1 resolution) of 15 species of the form M-R (M = Mg, Ca, Zn and Cd; R = cyclopentadienyl (Cp), pyrollyl (Py) and methylcyclopentadienyl (MCp)) and M-CH3 (M = Ca, Zn and Cd), many of them observed for the first time.1-8 These molecules are more than simply novel constructs. The methyl and Cp derivatives are recognized as important intermediates in metal deposition processes while the metal-Py species are found as subunits in several chemical substances of biological importance. Metal-ligand bonding sites, vibrational frequencies, spin-orbit splittings and barriers to internal rotation are some of the types of information that this work has yielded. To augment this work, a rotationally resolved study is presented here which confirms the electronic state symmetry assignments given in earlier studies, and more importantly, determines rotational constants and other interaction parameters of these radicals.
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2

Khanarian, Garo. "Organic materials for electro-optic and parametric devices". En OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1990. http://dx.doi.org/10.1364/oam.1990.thll3.

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Organic and polymeric nonlinear optical materials constitute a new class of materials for device applications. One of their unique features is the diversity of different molecular compounds that can be synthesized with differing nonlinear optical activities and transparencies. The molecules can be packed in a variety of noncentrosymmetric structures, such as crystals, poled polymers, and Langmuir-Blodgett films. They are also potentially more advantageous than inorganic materials because of their high nonresonant optical susceptibilities and low dielectric constants. Recent advances have been made in organic-based devices with glassy poled polymer films owing to their relative ease of fabrication by spin coating. Electro-optic Mach-Zehnder modulators and directional couplers with low switching voltages have been fabricated. Phase-matched second-harmonic generation in polymer waveguides has also been demonstrated. New organic crystals with very high nonlinear susceptibilities have also been reported for frequency doubling. Some of the key issues that will determine the future usefulness of these new materials is their environmental stability in the presence of light and high temperature; the integrability of organic materials with inorganic-based components, such as glass optical fiber, wafer substrates, lasers, and detectors; and finally, the development of a manufacturing technology that is both highly precise and relatively inexpensive.
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Alijah, Alexander y Geoffrey Duxbury. "Renner Teller and Spin-orbit Perturbations in Triatomic Molecules". En High Resolution Spectroscopy. Washington, D.C.: Optica Publishing Group, 1993. http://dx.doi.org/10.1364/hrs.1993.mb6.

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Recent high resolution experimental studies of the electronic spectra of triatomic dihydrides and their ions have provided a severe test of current models of electronic orbital angular momentum-nuclear - vibrational angular momentum coupling. This coupling is associated with the breakdown of the Born-Oppenheimer separation of electronic orbital and nuclear motion, the Renner-Teller effect, and also with spin-orbit coupling.
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Valdiviez, Robert. "A Fragment Impact Simulation for a Turbomolecular Vacuum Pump Blade Failure Event". En ASME 2022 Pressure Vessels & Piping Conference. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/pvp2022-82066.

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Abstract This simulation effort is of a high-speed fragment impacting a housing wall in order to predict if the housing material and configuration are capable of stopping the fragment. This application involves a turbine style high-vacuum pump, known as a turbomolecular pump, that produces a high-vacuum atmosphere within a given volume that it is connected to. The basic design of the turbomolecular pump has a motor turned rotor with several turbine blades attached to it, and that spins at high rotational speeds, up to 60,000 revolutions per minute. The turbine blades are configured on the rotor to impact and move gas molecules axially through the pump and eventually to an exhaust location. In order to achieve a high pumping speed, the rotor needs to turn at very high rotational speeds. A turbine blade failure, therefore, can throw high-speed fragments against the turbine pump housing, and potentially breach the housing. The safety design objective is to keep all debris captured within the turbine pump housing as the pump rotor spins down from the blade failure event. The dynamic properties of the materials of construction are applied, along with the pertinent initial and boundary conditions to create a simulation model that predicts the results of this high-speed fragment impact case.
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Brunel, Louis-Claude. "Very high frequency electron spin resonance". En 17th International Conference on Infrared and Millimeter Waves. SPIE, 2017. http://dx.doi.org/10.1117/12.2298166.

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Chapovsky, P. L. "Nuclear spin conversion in molecules induced by hyperfine interactions". En 12th Symposium and School on High Resolution Molecular Spectroscopy, editado por Leonid N. Sinitsa, Yurii N. Ponomarev y Valery I. Perevalov. SPIE, 1997. http://dx.doi.org/10.1117/12.267735.

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Teng, L. C. "Considerations of using Siberian Snakes for very strong and very weak resonances". En International symposium on high−energy spin physics. AIP, 1989. http://dx.doi.org/10.1063/1.38373.

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De Lucia, Frank C. "Molecular collisions at very low temperature". En High Resolution Spectroscopy. Washington, D.C.: Optica Publishing Group, 1993. http://dx.doi.org/10.1364/hrs.1993.tua5.

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We have reported a number of investigations in which a newly developed collisional cooling method was used to investigate collisional processes between gas phase atoms and molecules at very low temperatures.1-7 In these studies the molecules are effectively in thermodynamic equilibrium with their collision partners, but at temperatures far below their freezing points. Used in conjunction with conventional equilibrium cells, measurements over the entire 1 - 1000 K region can be made. This range makes possible both the observation of new collision phenomena at low temperature and the study of collisions over a wide enough range to consider the collisions spectroscopically.
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LIU, S. H., J. H. HAMILTON, A. V. RAMAYYA, J. C. BATCHELDER, N. T. BREWER, Y. S. CHEN, A. V. DANIEL et al. "HIGH-SPIN STRUCTURES OF VERY NEUTRON-RICH 114,115Rh". En Proceedings of the Fifth International Conference on ICFN5. WORLD SCIENTIFIC, 2013. http://dx.doi.org/10.1142/9789814525435_0060.

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Sepiol, Jerzy, Frank Güttler, Marco Pirotta, Alois Renn y Urs P. Wild. "High Resolution Spectroscopy on Single Molecules". En High Resolution Spectroscopy. Washington, D.C.: Optica Publishing Group, 1993. http://dx.doi.org/10.1364/hrs.1993.wa5.

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Single particle spectroscopy has become a source of valuable information on fundamental interactions between light and matter. Whereas trapping and cooling of ions and atoms has been sucessfully achieved, single molecules, because of their multilevel structure (high number of internal degrees of freedom) have not been observed in electromagnetic traps so far. However due to the presence of zero phonon lines in conjunction with inhomogeneous broadening the spectroscopic isolation and detection of single molecules ‘trapped in solids at very low temperatures' is made feasible [1,2]. Single molecule spectroscopy allows to study the distribution of molecular properties and not only the statistical average which is generally observed.
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Informes sobre el tema "Very high spin molecules"

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Rafaeli, Ada, Wendell Roelofs y Anat Zada Byers. Identification and gene regulation of the desaturase enzymes involved in sex-pheromone biosynthesis of pest moths infesting grain. United States Department of Agriculture, marzo de 2008. http://dx.doi.org/10.32747/2008.7613880.bard.

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The original objectives of the approved proposal included: 1. Establishment of the biosynthetic pathways for pheromone production using labeled precursors and GC-MS. 2. The elucidation of a circadian regulation of key enzymes in the biosynthetic pathway. 3. The identification, characterization and confirmation of functional expression of the delta-desaturases. 4. The identification of gene regulatory processes involved in the expression of the key enzymes in the biosynthetic pathway. Background to the topic: Moths constitute one of the major groups of pest insects in agriculture and their reproductive behavior is dependent on chemical communication. Sex-pheromone blends are utilized by a variety of moth species to attract conspecific mates. The sex pheromones used are commonly composed of blends of aliphatic molecules that vary in chain length, geometry, degree and position of double bonds and functional groups. They are formed by various actions of specific delta-desaturases to which chain shortening, elongation, reduction, acetylation, and oxidation of a common fatty acyl precursor is coupled. In most of the moth species sex-pheromone biosynthesis is under circadian control by the neurohormone, PBAN (pheromone-biosynthesis-activating neuropeptide). The development of specific and safe insect control strategies utilizing pheromone systems depends on a clear knowledge of the molecular mechanisms involved. In this proposal we aimed at identifying and characterizing specific desaturases involved in the biosynthetic pathway of two moth pest-speciesof stored products, P. interpunctella and S. cerealella, and to elucidate the regulation of the enzymes involved in pheromone biosynthesis. Due to technical difficulties the second stored product pest was excluded from the study at an early phase of the research project. Major conclusions: Within the framework of the planned objectives we confirmed the pheromone biosynthetic pathway of P. interpunctella and H. armigera by using labeled precursor molecules. In addition, in conjunction with various inhibitors we determined the PBAN-stimulated rate-limiting step for these biosynthetic pathways. We thereby present conclusive evidence that the enzyme Acetyl Coenzyme A Carboxylase is activated as a result of PBAN stimulation. We also found that P. interpunctella produce the main pheromone component Z9, E12 Tetradecenyl acetate through the action of a D11 desaturase working on the 16:Acid precursor. This is evidenced by the high amount of incorporation of ²H-labeled 16:Acid into pheromone when compared to the incorporation of ²H-labeled 14:Acid. However, in contrast to reports on other moth species, P. interpunctella is also capable of utilizing the 14:Acid precursor, although to a much lesser extent than the 16:Acid precursor. Despite the discovery of nine different desaturase gene transcripts in this species, from the present study it is evident that although PCR detected all nine gene transcripts, specific to female pheromone glands, only two are highly expressed whereas the other 7 are expressed at levels of at least 10⁵ fold lower showing very low abundance. These two genes correspond to D11-like desaturases strengthening the hypothesis that the main biosynthetic pathway involves a D11 desaturase.
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Kahima, Samuel, Solomon Rukundo y Victor Phillip Makmot. Tax Certainty? The Private Rulings Regime in Uganda in Comparative Perspective. Institute of Development Studies, enero de 2021. http://dx.doi.org/10.19088/ictd.2021.001.

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Taxpayers sometimes engage in complex transactions with uncertain tax treatment, such as mergers, acquisitions, demergers and spin-offs. With the rise of global value chains and proliferation of multinational corporations, these transactions increasingly involve transnational financial arrangements and cross-border dealings, making tax treatment even more uncertain. If improperly structured, such transactions could have costly tax consequences. One approach to dealing with this uncertainty is to create a private rulings regime, whereby a taxpayer applies for a private ruling by submitting a statement detailing the transaction (proposed or completed) to the tax authority. The tax authority interprets and applies the tax laws to the requesting taxpayer’s specific set of facts in a written private ruling. The private ruling offers taxpayers certainty as to how the tax authority views the transaction, and the tax treatment the taxpayer can expect based on the specific facts presented. Private rulings are a common feature of many tax systems around the world, and their main goal is to promote tax certainty and increase investor confidence in the tax system. This is especially important in a developing country like Uganda, whose tax laws are often amended and may not anticipate emerging transnational tax issues. Private rulings in Uganda may be applied for in writing prior to or after engaging in the transaction. The Tax Procedures Code Act (TPCA), which provides for private rulings, requires applicants to make a full and true disclosure of the transaction before a private ruling may be issued. This paper evaluates the Ugandan private rulings regime, offering a comparative perspective by highlighting similarities and contrasts between the Ugandan regime and that of other jurisdictions, including the United States, Australia, South Africa and Kenya. The Ugandan private rulings regime has a number of strengths. It is not just an administrative measure as in some jurisdictions, but is based on statute. Rulings are issued from a central office – instead of different district offices, which may result in conflicting rulings. Rather than an elaborate appeals process, the private ruling is only binding on the URA and not on the taxpayer, so a dissatisfied taxpayer can simply ignore the ruling. The URA team that handles private rulings has diverse professional backgrounds, which allows for a better understanding of applications. There are, however, a number of limitations of the Ugandan private rulings system. The procedure of revocation of a private ruling is uncertain. Private rulings are not published, which makes them a form of ‘secret law’. There is no fee for private rulings, which contributes to a delay in the process of issuing one. There is understaffing in the unit that handles private rulings. Finally, there remains a very high risk of bias against the taxpayer because the unit is answerable to a Commissioner whose chief mandate is collection of revenue. A reform of the private rulings regime is therefore necessary, and this would include clarifying the circumstances under which revocation may occur, introducing an application fee, increasing the staffing of the unit responsible, and placing the unit under a Commissioner who does not have a collection mandate. While the private rulings regime in Uganda has shortcomings, it remains an essential tool in supporting investor confidence in the tax regime.
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Chefetz, Benny, Baoshan Xing, Leor Eshed-Williams, Tamara Polubesova y Jason Unrine. DOM affected behavior of manufactured nanoparticles in soil-plant system. United States Department of Agriculture, enero de 2016. http://dx.doi.org/10.32747/2016.7604286.bard.

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The overall goal of this project was to elucidate the role of dissolved organic matter (DOM) in soil retention, bioavailability and plant uptake of silver and cerium oxide NPs. The environmental risks of manufactured nanoparticles (NPs) are attracting increasing attention from both industrial and scientific communities. These NPs have shown to be taken-up, translocated and bio- accumulated in plant edible parts. However, very little is known about the behavior of NPs in soil-plant system as affected by dissolved organic matter (DOM). Thus DOM effect on NPs behavior is critical to assessing the environmental fate and risks related to NP exposure. Carbon-based nanomaterials embedded with metal NPs demonstrate a great potential to serve as catalyst and disinfectors. Hence, synthesis of novel carbon-based nanocomposites and testing them in the environmentally relevant conditions (particularly in the DOM presence) is important for their implementation in water purification. Sorption of DOM on Ag-Ag₂S NPs, CeO₂ NPs and synthesized Ag-Fe₃O₄-carbon nanotubebifunctional composite has been studied. High DOM concentration (50mg/L) decreased the adsorptive and catalytic efficiencies of all synthesized NPs. Recyclable Ag-Fe₃O₄-carbon nanotube composite exhibited excellent catalytic and anti-bacterial action, providing complete reduction of common pollutants and inactivating gram-negative and gram-positive bacteria at environmentally relevant DOM concentrations (5-10 mg/L). Our composite material may be suitable for water purification ranging from natural to the industrial waste effluents. We also examined the role of maize (Zeamays L.)-derived root exudates (a form of DOM) and their components on the aggregation and dissolution of CuONPs in the rhizosphere. Root exudates (RE) significantly inhibited the aggregation of CuONPs regardless of ionic strength and electrolyte type. With RE, the critical coagulation concentration of CuONPs in NaCl shifted from 30 to 125 mM and the value in CaCl₂ shifted from 4 to 20 mM. This inhibition was correlated with molecular weight (MW) of RE fractions. Higher MW fraction (> 10 kDa) reduced the aggregation most. RE also significantly promoted the dissolution of CuONPs and lower MW fraction (< 3 kDa) RE mainly contributed to this process. Also, Cu accumulation in plant root tissues was significantly enhanced by RE. This study provides useful insights into the interactions between RE and CuONPs, which is of significance for the safe use of CuONPs-based antimicrobial products in agricultural production. Wheat root exudates (RE) had high reducing ability to convert Ag+ to nAg under light exposure. Photo-induced reduction of Ag+ to nAg in pristine RE was mainly attributed to the 0-3 kDa fraction. Quantification of the silver species change over time suggested that Cl⁻ played an important role in photoconversion of Ag+ to nAg through the formation and redox cycling of photoreactiveAgCl. Potential electron donors for the photoreduction of Ag+ were identified to be reducing sugars and organic acids of low MW. Meanwhile, the stabilization of the formed particles was controlled by both low (0-3 kDa) and high (>3 kDa) MW molecules. This work provides new information for the formation mechanism of metal nanoparticles mediated by RE, which may further our understanding of the biogeochemical cycling and toxicity of heavy metal ions in agricultural and environmental systems. Copper sulfide nanoparticles (CuSNPs) at 1:1 and 1:4 ratios of Cu and S were synthesized, and their respective antifungal efficacy was evaluated against the pathogenic activity of Gibberellafujikuroi(Bakanae disease) in rice (Oryza sativa). In a 2-d in vitro study, CuS decreased G. fujikuroiColony- Forming Units (CFU) compared to controls. In a greenhouse study, treating with CuSNPs at 50 mg/L at the seed stage significantly decreased disease incidence on rice while the commercial Cu-based pesticide Kocide 3000 had no impact on disease. Foliar-applied CuONPs and CuS (1:1) NPs decreased disease incidence by 30.0 and 32.5%, respectively, which outperformed CuS (1:4) NPs (15%) and Kocide 3000 (12.5%). CuS (1:4) NPs also modulated the shoot salicylic acid (SA) and Jasmonic acid (JA) production to enhance the plant defense mechanisms against G. fujikuroiinfection. These results are useful for improving the delivery efficiency of agrichemicals via nano-enabled strategies while minimizing their environmental impact, and advance our understanding of the defense mechanisms triggered by the NPs presence in plants.
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