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  • Authors: Marianne Jennifer Datiles; Pedro Acevedo-Rodriguez;
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  • Authors: Julissa Rojas-Sandoval; Pedro Acevedo-Rodríguez;
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  • Authors: J Rojas-Sandoval; P Acevedo-Rodríguez;
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  • Authors: J Rojas-Sandoval; P Acevedo-Rodríguez;
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  • Authors: Chaoyi Chang; Andrew J. Medford;

    Elementary steps and intermediate species of linearly structured biomass compounds are studied. Specifically, possible intermediates and elementary reactions of 15 key biomass compounds and 33 small molecules are obtained from a recursive bond-breaking algorithm. These are used as inputs to the unsupervised Mol2Vec algorithm to generate vector representations of all intermediates and elementary reactions. The vector descriptors are used to identify sub-classes of elementary steps, and linear discriminant analysis is used to accurately identify the reaction type and reduce the dimension of the vectors. The resulting descriptors are applied to predict gas-phase reaction energies using linear regression with accuracies that exceed the commonly employed group additivity approach. They are also applied to quantitatively assess model compound similarity, and the results are consistent with chemical intuition. This workflow for creating vector representations of complex molecular systems requires no input from electronic structure calculations, and it is expected to be applicable to other similar systems where vector representations are needed.

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    Authors: Jiri Pechousek; Roman Prochazka; Dalibor Jancik; Miroslav Mashlan;

    The virtual instrumentation techniques are applied for the first fully-LabVIEW powered Mössbauer spectrometer. The spectrometer application has to carry out several different tasks such as gamma-ray pulse height analysis (via digital oscilloscope), reference velocity signal generation for the motion of the radioactive source (via function generator) together with digital proportional-integral-derivative (PID) unit responsible to control the relative precise velocity between the source and the absorber (via CompactRIO) and Mössbauer spectra accumulation.

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    Authors: D. Stachel; A. Olbertz; Ingrid Svoboda; Hartmut Fuess;

    0.30292(6) 0.50720(7) 0.30227(7) 0.0055(2) 0.0058(2) 0.0065(2) -0.0002(2) 0.0033(2) 0.0009(2) P(2) 8/ 0.48%3(6) 0.73852(7) 0.52371(7) 0.0059(2) 0.0053(2) 0.0067(2) -0.0001(2) 0.0039(2) -0.0003(2) 0(1) 8/ 0.4230(2) 0.3884(2) 0.3446(2) O.Ol 19(7) 0.0142(8) 0.0130(8) 0.0065(6) 0.0086(6) 0.0062(6) 0(2) 8/ 0.3560(2) 0.6414(2) 0.4348(2) 0.0088(7) 0.0142(8) 0.0134(8) -0.0054(6) 0.0068(6) -0.0060(6) 0(3) 8/ 0.2660(2) 0.5770(2) 0.1502(2) 0.0132(8) 0.0113(7) 0.0102(7) 0.0006(6) 0.0052(6) 0.0042(6) 0(4) 8/ 0.1998(2) 0.4159(2) 0.3228(2) 0.0068(7) 0.0083(7) 0.0113(7) -0.0014(5) 0.0047(6) 0.0017(6) 0(5) 8/ 0.0487(2) 0.2578(2) 0.4169(2) 0.0079(7) 0.0098(7) 0.0088(7) -0.0001(5) 0.0053(6) 0.0012(5) 0(6) 8/ 0.0352(2) 0.6183(2) 0.4064(2) 0.0151(8) 0.0085(7) 0.0136(8) 0.0007(6) 0.0080(7) -0.0035(6)

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  • image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    Authors: Leena Palmu; Pertti Kokkonen; Lauri H. J. Lajunen;

    Abstract The conditions of thermal decomposition of aluminium(III), cobalt(II), manganese(II) and nickel(II) 8-hydroxyquinoline complexes have been studied by TG-DSC analysis. The thermal decomposition of these complexes has two stages: dehydration and loss of 8-hydroxyquinoline. The final solid product is an oxide.

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    Thermochimica Acta
    Article . 1987 . Peer-reviewed
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      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Thermochimica Actaarrow_drop_down
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      Thermochimica Acta
      Article . 1987 . Peer-reviewed
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    Authors: Bahareh Nateghi; Kostiantyn V. Domasevitch; Roman Bulánek; Christoph Janiak; +1 Authors

    A new porous coordination polymer (PCP/MOF), ZRTE-10, based on a tetrahedral 1,3,5,7-tetra(carboxyphenyl)-benzene ligand (H4L4) was synthesized using formic or acetic acids as modulators. The low symmetry (C2/c) framework, [Zr-6(mu(3)-O)(4)(mu(3)-OH )(4)(L-4)(HL4)(2)(OH)(2)(H2O)(2)], is built upon a rare 10-connected Zr-6 cluster. Two-thirds of the ligands bear one nondeprotonated carboxy group, and the framework has a complex trinodal 3,4,10-c, {4(14).6(24).8(7)}{4(3)}(2){4(5).6}, underlying net. Supercritical CO2 drying and mild degassing at 120 degrees C yielded a porous material with S-BET = 1190 m(2) g(-1). When heated up to similar to 200 degrees C, ZRTE-10 converts to another crystalline framework, ZRTE-11. The latter was identified to be identical to the expected fluorite (flu) observed previously for other tetrahedral ligands. The high symmetry (I4/m) framework is built upon 8-connected Zr-6 clusters and has a formula of [Zr-6(mu(3)-O)(4)(mu(3)-OH )(4)(L-4)(2)]. The complicated trinodal network of ZRTE-10 and the simple flu net in ZRTE-11 are topologically interrelated via the operation of the merging of two neighbor three-connected nodes to one fourconnected one. The thermally induced conversion of ZRTE-10 proceeds with expulsion of one ligand per Zr-6 node in the pores of the framework, resulting in a relatively low S-BET = 585 m(2) g(-1) for the activated H4L4@ZRTE-11. A mixed ligand approach for ZRTE-10,11 was attempted using 1,3,5-tetra(carboxyphenyl)benzene (H3L3), which is a truncated analog of H4L4 with one missing branch. The monocrystalline sample of ZRTE-10 obtained in small yields demonstrated only minor inclusion of H3L3. However, the high-yielding (similar to 80%) procedure with HCl as a modulator allows near proportional incorporation of the ligands. The formed materials are semiamorphous with powder XRDs intermediary between pure ZRTE-10 and -11. Thermal treatment of the semiamorphous materials increases their crystallinity and allows S-BET = 400-550 m(2) g(-1) surface areas to be reached for pure H4L4 and H3L3 or their mixture alike. The approach proposes a viewpoint on the H3L3 trifunctional ligand as a model of a ligand platform, suitable for bearing a large functionality on the fourth "truncated" branch. The significance of ZRTE-10 as a material for postsynthetic introduction of metal-based cluster functionality and as a model of functionality encapsulation, an alternative to the ship-in-the-bottle method, is discussed. Nový porézní koordinační polymer (PCP/MOF), ZRTE-10, založený na tetraedrálním 1.3.5.7-tetra(karboxyfenyl)benzenovém ligandu H4L4) byl syntetizován a sledován během tepelné transformace metodou XRD.

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    Inorganic Chemistry
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    Inorganic Chemistry
    Article . 2019 . Peer-reviewed
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      Inorganic Chemistry
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      Inorganic Chemistry
      Article . 2019 . Peer-reviewed
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    Authors: Yu. A. Deiko; D. Yu. Il’in; A. I. Druzhinina; N. M. Konstantinova; +5 Authors
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    Russian Journal of Physical Chemistry A
    Article . 2022 . Peer-reviewed
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  • Authors: Marianne Jennifer Datiles; Pedro Acevedo-Rodriguez;
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  • Authors: Julissa Rojas-Sandoval; Pedro Acevedo-Rodríguez;
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  • Authors: J Rojas-Sandoval; P Acevedo-Rodríguez;
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  • Authors: J Rojas-Sandoval; P Acevedo-Rodríguez;
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  • Authors: Chaoyi Chang; Andrew J. Medford;

    Elementary steps and intermediate species of linearly structured biomass compounds are studied. Specifically, possible intermediates and elementary reactions of 15 key biomass compounds and 33 small molecules are obtained from a recursive bond-breaking algorithm. These are used as inputs to the unsupervised Mol2Vec algorithm to generate vector representations of all intermediates and elementary reactions. The vector descriptors are used to identify sub-classes of elementary steps, and linear discriminant analysis is used to accurately identify the reaction type and reduce the dimension of the vectors. The resulting descriptors are applied to predict gas-phase reaction energies using linear regression with accuracies that exceed the commonly employed group additivity approach. They are also applied to quantitatively assess model compound similarity, and the results are consistent with chemical intuition. This workflow for creating vector representations of complex molecular systems requires no input from electronic structure calculations, and it is expected to be applicable to other similar systems where vector representations are needed.

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    Authors: Jiri Pechousek; Roman Prochazka; Dalibor Jancik; Miroslav Mashlan;

    The virtual instrumentation techniques are applied for the first fully-LabVIEW powered Mössbauer spectrometer. The spectrometer application has to carry out several different tasks such as gamma-ray pulse height analysis (via digital oscilloscope), reference velocity signal generation for the motion of the radioactive source (via function generator) together with digital proportional-integral-derivative (PID) unit responsible to control the relative precise velocity between the source and the absorber (via CompactRIO) and Mössbauer spectra accumulation.

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