Results 21 to 30 of about 51,702 (181)

Predicting Pt-195 NMR Chemical Shift and ¹J(¹⁹⁵Pt-³¹P) Coupling Constant for Pt(0) Complexes Using the NMR-DKH Basis Sets

Magnetochemistry, 2021
Pt(0) complexes have been widely used as catalysts for important reactions, such as the hydrosilylation of olefins. In this context, nuclear magnetic resonance (NMR) spectroscopy plays an important role in characterising of new structures and elucidating
Joyce H. C. e Silva, Hélio F. Dos Santos, Diego F. S. Paschoal   +2 more
doaj   +1 more source

Interplay between R513 methylation and S516 phosphorylation of the cardiac voltage-gated sodium channel [PDF]

, 2014
Arginine methylation is a novel post-translational modification within the voltage-gated ion channel superfamily, including the cardiac sodium channel, Naᵥ1.5.
Beltran-Alvarez, Pedro, Brugada, Ramon, Díaz-Hernández, Rubí, Feixas, Ferran, Osuna, Sílvia, Pagans, Sara   +5 more
core   +3 more sources

Cristalogénesis biológica y cristalografía en la elucidación de la estructura tridimensional de las proteínas. Revisión narrativa

Ciencia, Tecnología y Salud, 2022
La obtención de información estructural tridimensional de una proteína es de suma importancia en campos tan variados como la bioquímica funcional, las ciencias de materiales o biomédicas.
Omar E. Vélasquez-González, Luis Amézquita-Morataya   +1 more
doaj   +1 more source

Exchange coupling inversion in a high-spin organic triradical molecule [PDF]

, 2016
The magnetic properties of a nanoscale system are inextricably linked to its local environment. In ad-atoms on surfaces and inorganic layered structures the exchange interactions result from the relative lattice positions, layer thicknesses and other ...
Bromley, S. T., Burzurí, E., Gaudenzi, R., Moreira, I. de P. R., Reta, D., Rovira, C., van der Zant, H. S. J., Veciana, J .   +7 more
core   +3 more sources

ESTUDIO ESPECTROSCÓPICO EXPERIMENTAL Y COMPUTACIONAL DE IBUPROFENO Y SUS PRECURSORES DE SÍNTESIS [PDF]

, 2015
Se presenta un estudio comparativo de los espectros infrarrojo (IR) y ultravioleta/visible (UV/VIS) de ibuprofeno, isobutilbenceno y 4-isobutilacetofenona obtenidos experimentalmente, con los calculados computacionalmente.
Cuesta, Sebastián, Meneses, Lorena
core   +2 more sources

Evaluation of group electronegativities and hardness (softness) of group 14 elements and containing functional groups through density functional theory and correlation with NMR spectra data

Eclética Química, 2018
Quantum Chemical calculations for group 14 elements of Periodic Table (C, Si, Ge, Sn, Pb) and their functional groups have been carried out using Density Functional Theory (DFT) based reactivity descriptors such as group electronegativities, hardness and
Ricardo Vivas-Reyes, A. Aria
doaj   +1 more source

A Theoretical Study of the C–X Bond Cleavage Mediated by Cob(II)Aloxime

Molecules, 2022
The C–X bond cleavage in different methyl halides (CH3X; X = Cl, Br, I) mediated by 5,6-dimethylbenzimidazole-bis(dimethylglyoximate)cobalt(II) (CoIICbx) was theoretically investigated in the present work. An SN2-like mechanism was considered to simulate
Luis E. Seijas, Cesar H. Zambrano, Vladimir Rodríguez, Jorge Alí-Torres, Luis Rincón, F. Javier Torres   +5 more
doaj   +1 more source

Desxifrant mecanismes enzimàtics per mitjà d'eines computacionals: implicacions biotecnològiques en l'estudi de glicosidases [PDF]

, 2017
El creixement de la glicòmica (camp anàleg al de la genòmica o la proteòmica però centrat en glicòsids) i el desenvolupament de tests de diagnòstic, vacunes i nous fàrmacs basats en carbohidrats es veuen afectats per la falta de mètodes eficients per a ...
Raich Armendáriz, Lluís Adrià, Rovira i Virgili, Carme   +1 more
core   +1 more source

On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional

Journal of Chemistry, 2016
A periodic density functional study of the V, Fe, and Ni sublayer doped MgO(100) and BaO(100) surfaces was carried out using a periodic approach in the context of the GGA approximation. Results suggest that doping atoms accommodate better in the MgO than
Rafael Añez, Aníbal Sierraalta
doaj   +1 more source

The Choice of Rhodium Catalysts in [2+2+2] Cycloaddition Reaction: A Personal Account

Molecules, 2022
[2+2+2] Cycloaddition reaction is a captivating process that assembles six-membered rings from three unsaturations with complete atom economy. Of the multiple transition metals that can be used to catalyze this reaction, rhodium offers many advantages ...
Anna Pla-Quintana, Anna Roglans
doaj   +1 more source