Search results for "DF"

showing 10 items of 1699 documents

Hydrogen activation on N‐doped carbon networks

2014

NCNT DFT
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Adducts of free-base meso-tetraarylporphyrins with trihaloacetic acids: Structure and photostability

2020

Abstract Four diverse meso-tetraarylporphyrins in the form of diprotonated adducts with trifluoro-, trichloro-, tribromoacetic acids and acetic acid were investigated in benzene solution. Despite similar structural distortion of the chromophore system due to protonation, the respective adducts demonstrated different photostability when exposed to UV irradiation. The trifluoro- and trichloroacetic adducts, and the acetic acid one, showed some common features both molecular and in the mechanism of photodegradation. However, the tribromo-derivative decayed according to a different kinetic scheme, revealing a considerable impact of the bromine atoms upon the pyrrole units of the porphyrin macro…

Meso-tetraarylporphyrinsSinglet oxygenGeneral Chemical EngineeringGeneral Physics and AstronomyFree baseProtonation02 engineering and technologyGeneral ChemistryChromophore010402 general chemistry021001 nanoscience & nanotechnologyPhotochemistryDFT calculations01 natural sciencesPorphyrinTrihaloacetic acids0104 chemical sciencesAdductPorphyrin protonationchemistry.chemical_compoundAcetic acidchemistry0210 nano-technologyPhotodegradationPyrroleJournal of Photochemistry and Photobiology A-Chemistry
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Azoxybenzene rearrangement catalyzed by solid acids

2008

Abstract For the first time, the potential of acidic cation-exchange resin (sulfonated polystyrene) to catalyze the Wallach rearrangement of azoxybenzene into 4-hydroxyazobenzene has been proved. This finding reveals an alternative reaction path possible in a heterogeneous process using solid acids and may help to clear some doubts concerning the rearrangement mechanism postulated so far. The resin-induced reaction was found to proceed exclusively in a non-polar medium. Reasonable yield was obtained particularly in isooctane due to favorable distribution of azoxybenzene throughout the resin's matrix. On the contrary, the HY type zeolite did not activate the rearrangement, most probably beca…

Steric effectsHeterogeneous catalysisZeoliteAzo compoundProcess Chemistry and TechnologyDFT calculationsWallach rearrangementHeterogeneous catalysisCatalysisCatalysischemistry.chemical_compoundchemistryComputational chemistryYield (chemistry)Azoxybenzene rearrangementPolymer chemistryPolystyrenePhysical and Theoretical ChemistryZeoliteSulfonated polystyrene resinJournal of Molecular Catalysis A: Chemical
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DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole

2015

The first report on crystal and molecular structure of 3,6-diiodo-9-ethyl-9H-carbazole is presented. Experimental room-temperature X-ray and 13C chemical shift studies were supported by advanced theoretical calculations using density functional theory (DFT). The 13C nuclear magnetic shieldings were predicted at the non-relativistic and relativistic level of theory using the zeroth-order regular approximation (ZORA). Theoretical relativistic calculations of chemical shifts of carbons C3 and C6, directly bonded to iodine atoms, produced a reasonable agreement with experiment (initial deviation from experiment of 44.3 dropped to 4.25 ppm). The changes in ring aromatic character via simple harm…

Relativistic Effects3Simple harmonic motionDFT calculations010402 general chemistryRing (chemistry)13C NMR spectra01 natural sciencesMolecular physicsChemical shift indexCrystalZORA6-diiodo-9-ethyl-9H-carbazoleComputational chemistrycarbazoleFaculty of ScienceMolecule/dk/atira/pure/core/keywords/TheFacultyOfSciencePhysical and Theoretical Chemistry010405 organic chemistryChemistryChemical shiftAromaticityQuantum ChemistryCondensed Matter Physicscomputational chemistry0104 chemical sciencesZORA GIAO NMR calculationsNMR spectrocopyDensity functional theoryX-ray structureNMR; chemical shiftStructural Chemistry
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Beneficios de una intervención basada en mindfulness y compasión en la formación de los psicólogos clínicos y sanitarios. Aumento de la empatía y los…

2019

Esta tesis doctoral surge del interés en investigar si la práctica de mindfulness puede ayudar a entrenar actitudes y habilidades que son esenciales en el ejercicio profesional de los psicólogos clínicos y sanitarios, enfocándose específicamente en la empatía. Se incluyen varios estudios de revisión bibliográfica sobre la importancia de mindfulness, empatía y compasión en el ámbito de la psicoterapia. Así mismo, se analiza la influencia de una intervención basada en mindfulness y compasión (IBMC) en la empatía en estudiantes de psicología clínica y de la salud, y se estudian sus efectos en la creatividad verbal, al ser una habilidad que puede estar interviniendo en la evolución de la empatí…

psicología clínica y de la saludmindfulnesscompasiónempatíaoxitocina
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Empatía y Mindfulness. Convergencia teórica

2017

Este artículo revisa las principales aportaciones teóricas e investigaciones sobre la empatía y su relación con el mindfulness, con la finalidad de contribuir al estudio del desarrollo humano saludable. La empatía es un elemento esencial en las relaciones interpersonales. Se trata de un constructo que ha ido evolucionando a nivel teórico y del que cada vez tenemos un mayor conocimiento científicamente fundamentado. Las iniciativas para fomentarla, particularmente en el ámbito de la educación, han tenido resultados muy satisfactorios. En los últimos años, el incremento de estudios sobre los numerosos beneficios de la práctica de mindfulness –y sobre todo aquellos programas que incluyen la co…

mindfulnessvínculos interpersonalescompasiónempatía
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2020

Abstract A coach-guided Acceptance and Commitment Therapy (ACT) intervention that uses a blended approach of two face-to-face and five online sessions (iACT; N = 33) has been found to be more effective than a waiting-list control condition (WLC; N = 35) at enhancing the wellbeing of university students while also reducing stress and depression. The present study explored possible mediators of change that may account for the outcomes of the study. Mediation analyses revealed that changes in the non-reactivity subscale of mindfulness mediated changes in wellbeing, depression, and stress in the iACT group. In addition, changes in the sense of coherence subscale of meaningfulness mediated chang…

050103 clinical psychologyMediation (statistics)Mindfulnessmedia_common.quotation_subject05 social sciencesFlexibility (personality)Health InformaticsCognitionAcceptance and commitment therapyDevelopmental psychology03 medical and health sciences0302 clinical medicineFeelingIntervention (counseling)0501 psychology and cognitive sciencessense organs030212 general & internal medicineskin and connective tissue diseasesPsychologyMeaning (linguistics)media_commonInternet Interventions
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An Industrial Automation Course: Common Infrastructure for Physical, Virtual and Remote Laboratories for PLC Programming

2018

<span style="font-family: 'Times New Roman',serif; font-size: 10pt; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: DE; mso-bidi-language: AR-SA;">This work describes the development of a teaching strategy to leverage current simulation tools and promote learning of industrial automation systems. Specifically, Programmable Logic Controller (PLC) programming in an industrial automation course. We propose an infrastructure where it is possible to work with physical, virtual and mixed laboratories</span>

0301 basic medicinelcsh:T58.5-58.64Computer sciencebusiness.industrylcsh:Tlcsh:Information technologyIndustrial Automation Teaching On-line Education OPC-UA Virtual Laborato-ry Virtual commissioning PLC programmingGeneral EngineeringProgrammable logic controllerAutomationlcsh:TechnologyEnsenyament virtual03 medical and health sciences030104 developmental biologyTheoryofComputation_MATHEMATICALLOGICANDFORMALLANGUAGESLeverage (statistics)businessSoftware engineeringIndustrial automation systemsAutomatitzacióInternational Journal of Online Engineering (iJOE)
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Besprechung: Ch. Bakirtzis (Hrsg.), Mosaics of Thessaloniki. 4th-14th century, Athens 2012.

2014

Ch. Bakirtzis (Hrsg.), Mosaics of Thessaloniki. 4th-14th century, Athens 2012, 359 S. + 395 Abb. ISBN 978-960-6878-36-7

Historylcsh:History (General) and history of Europemedia_common.quotation_subjectHosios Davidlcsh:D111-203Hagios Georgios (Rotunda)Thessaloniki Hagios Georgios (Rotunda) Hagios Demetrios Acheiropoietos Church Hosios David Hagia Sophia Church of the Holy Apostleslcsh:Medieval historyArtAncient historylcsh:History of Greecelcsh:DF10-951ThessalonikiWall and vault mosaicsChurch of the Holy Apostleslcsh:DHagia SophiaHagios DemetriosAcheiropoietos ChurchClassicsClassicsmedia_commonΒυζαντινά Σύμμεικτα
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Weathering of evaporites: natural versus anthropogenic signature on the composition of river waters

2015

Weathering of evaporites strongly influences the chemistry of continental runoff, making surface waters poorly exploitable for civil uses. In south-central Sicily, this phenomenon is worsened by the occurrence of abandoned landfills of old sulphur and salt mines. The industrial evolution of the Bosco-S. Cataldo mining site leaved two landfills from the early exploitation of a sulphur mine followed by that of a kainite deposit. In particular, the weathering of these landfills leads the dissolved salt (TDS) values up to about 200 g l−1 in the Stincone–Salito Stream waters. This process induces the V, Cr and Fe desorption from sediments and particulates in the aqueous phase under reducing cond…

Evaporitechemistry.chemical_elementWeathering010501 environmental sciencesengineering.material010502 geochemistry & geophysics01 natural sciencesEvaporites; Landfill; Salt waters; Trace elements; Earth and Planetary Sciences (all); Agricultural and Biological Sciences (all); 2300Salt waterScavenging0105 earth and related environmental sciencesGeneral Environmental ScienceHydrology2300ParticulatesSulfurSettore GEO/08 - Geochimica E VulcanologiaSalinityEvaporitechemistryAgricultural and Biological Sciences (all)Environmental chemistryengineeringTrace elementGeneral Earth and Planetary SciencesHaliteLandfillGeneral Agricultural and Biological SciencesSurface runoffEarth and Planetary Sciences (all)Geology
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