Search results for "MR"

showing 10 items of 3001 documents

Crystal and molecular structure studies of (Z)-N-methyl-C-4-substituted phenyl nitrones by XRD, DFT, FTIR and NMR methods

2017

Abstract (Z)-N-methyl-C-4-substituted phenyl nitrones –O+N(Me)=C(H)R (Z-2a R = 4-ClC6H4, Z-2b R = 4-NO2C6H4, Z-2c R = 4-CH3OC6H4) were synthesized and characterized by elemental analyses, FTIR, 1H, 13C and DEPT-135 NMR spectroscopy and also by single crystal X-ray diffraction (in the case of Z-2a and Z-2b). The geometries of the nitrone molecules Z-2a, Z-2b and Z-2c and their E-isomers; (E)-N-methyl-C-4-chlorophenyl nitrone E-2a, (E)-N-methyl-C-4-nitrophenyl nitrone E-2b and (E)-N-methyl-C-4-methoxyphenyl nitrone E-2c were optimized using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory. The theoretical vibrational frequencies obtained by DFT calculations are in go…

B3LYP010402 general chemistry01 natural sciencesDFTAnalytical ChemistryNitroneInorganic ChemistryComputational chemistry(Z)-N-methyl-C-4-substituted phenyl nitronessingle crystal X-rayMoleculeHOMO/LUMOta116Spectroscopychemistry.chemical_classification010405 organic chemistryChemistryChemical shiftOrganic ChemistryNuclear magnetic resonance spectroscopyNMR0104 chemical sciencesNMR spectra databaseCrystallographyDensity functional theorySingle crystalJournal of Molecular Structure
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Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites

2018

This work was supported by the Latvian Council of Science Grant No. 374/2012 and the Latvian National Research Program IMIS2. Many stimulating discussions with D. Vanderbilt, K.M. Rabe, M. Rohlfing, E. Heifets, J. Maier, G. Borstel and E.A. Kotomin are greatly acknowledged.

B3LYPBand gapABO3 perovskitesPopulation02 engineering and technology01 natural scienceslcsh:ChemistryCrystalAb initio quantum chemistry methodsComputational chemistry0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]Surface layer010306 general physicseducationPerovskite (structure)(0 0 1) surfaceseducation.field_of_studyCondensed matter physicsChemistryRelaxation (NMR)General Chemistry021001 nanoscience & nanotechnologyB3PWlcsh:QD1-999Chemical bondAb initio calculations0210 nano-technologyJournal of Saudi Chemical Society
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Cinetica di assorbimento dell’acqua tramite NMR Imaging per la valutazione della efficacia di trattamenti idrorepellenti

2007

L'efficacia dei trattamenti normalmente impiegati per proteggere e/o consolidare materiali lapidei può essere valutata mediante la tecnica di imaging a risonanza magnetica nucleare (MRI), che consente di studiare in modo quantitativo, non invasivo, non distruttivo, la cinetica di assorbimento capillare dell'acqua. In campioni omogenei (Pietra di Lecce) si forma un fronte piatto (con una discontinuità netta alla scala di misura) e la tecnica MRI permette di seguire la cinetica in quanto consente di misurare, in funzione del tempo, l'altezza raggiunta da tale fronte in qualunque sezione interna del campione. Vengono confrontati i risultati ottenuti sullo stesso litotipo utilizzando due divers…

BENI CULTURALICinetica di assorbimento capillare MRI materiali lapidei prodotti idrorepellentiTRATTAMENTI IDROREPELLENTISettore FIS/07 - Fisica Applicata(Beni Culturali Ambientali Biol.e Medicin)MRI
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Indagini NMR su legni moderni ed antichi

2007

BENI CULTURALILEGNONMR
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Different resistance training protocols influence basal metabolic rate and respiratory ratio in nondieting individuals

2008

BMR NON DIETING INDIVIDUALS
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RELATIONSHIP BETWEEN BRAIN ATROPHY AND NATALIZUMAB THERAPY IN THE TREATMENT OF MULTIPLE SCLEROSIS

2015

BRAIN ATROPHYMRINATALIZUMABMULTIPLE SCLEROSIS
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ASSESSMENT OF BRAIN METASTASES VOLUME CONTROL DURING STEREOTACTIC RADIOSURGERY BY LONGITUDINAL REGION GROWTH MR IMAGE SEGMENTATION ANALYSIS

2015

BRAIN METASTASES STEREOTACTIC RADIOSURGERY MRI
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Ab initio calculations of the atomic and electronic structure of BaZrO3 (111) surfaces

2013

Abstract The paper presents and discusses the results of calculations of surface relaxations and energetics for the polar (111) surface of BaZrO 3 using a hybrid B3LYP description of exchange and correlation. On the (111) surface, both Zr- and BaO 3 -terminations were analyzed. For both Zr and BaO 3 -terminated BaZrO 3 (111) surface upper layer atoms, with the sole exception of BaO 3 -terminated surface Ba atoms, relax inwards. The Zr-terminated BaZrO 3 (111) surface second layer Ba atoms exhibit the strongest relaxation between all Zr and BaO 3 -terminated BaZrO 3 (111) surface atoms. The calculated surface relaxation energy for Zr-terminated BaZrO 3 (111) surface is almost fifteen times l…

Band gapAb initio quantum chemistry methodsChemistryRelaxation (NMR)Ab initioGeneral Materials ScienceGeneral ChemistrySurface phononElectronic structureAtomic physicsCondensed Matter PhysicsSurface energySurface statesSolid State Ionics
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Previous Training in the Water Maze

1999

It has been shown that acquisition rates in the water maze vary across strains of mice, although the differential effects of previous experience in this spatial task have been scarcely evaluated. The aim of the present study was to evaluate the effects of training in the water maze at an early age (2 months) in two strains of mice (NMRI and C57BL) using a longitudinal study. Mice with or without previous training were tested when they were 6 months, and retested when 10 months old. The results showed that trained NMRI mice performed better than all the other groups, both at test and retest, indicating that previous training had more beneficial effects in NMRI than in C57BL mice. These resul…

Behavioral NeuroscienceLongitudinal studyNmri miceSpatial learningPhysiologyExperimental and Cognitive PsychologySpace perceptionWater mazePsychologyDifferential effectsBeneficial effectsDevelopmental psychologyPhysiology & Behavior
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1H and13C NMR assignments and conformational analysis of some tetracyclic compounds with a bicyclo[4.2.0]octane ring system

1998

Bicyclic moleculeCarbon-13 NMR satelliteChemistryStereochemistryGeneral ChemistryNuclear magnetic resonance spectroscopyFluorine-19 NMRCarbon-13 NMRRing (chemistry)chemistry.chemical_compoundCrystallographyProton NMRGeneral Materials ScienceOctaneMagnetic Resonance in Chemistry
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