Results 21 to 30 of about 535,188 (168)

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

Química computacional [PDF]

, 2008
Maestría en Ciencias de la ComputaciónEste texto presenta una introducción a elementos básicos que están implicados en la computación y química computacional.
Rentería-Agualimpia, W., Bustillo-Hernández, C.   +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

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

TriplatinNC and Biomolecules: Building Models Based on Non-covalent Interactions

Frontiers in Chemistry, 2019
The class of polynuclear platinum(II) compounds have demonstrated a great interest because their high activity against cancer cells. Among these new compounds, the TriplatinNC also called AH78, demonstrated surprising antitumor activity, in some cases ...
Nathália M. P. Rosa, Frederico Henrique do C. Ferreira, Nicholas P. Farrell, Luiz Antônio S. Costa   +3 more
doaj   +1 more source

Visión y Perspectivas de la Química Teórica o Computacional [PDF]

, 2020
Dos hitos han marcado en los últimos 25 años el desarrollo de la química teórica o computacional, y es la obtención del tan ansiado premio Nobel, en el año 1998 por parte de Walter Kohn y John A.
Gómez Valdez, Badhin
core   +1 more source

The Nucleated Atomistic Grain Growth Simulator (NAGGS): application to the size-dependent structural and physical properties of nanosilicate dust

Astronomy & Astrophysics
Context. The essential physics of dust grains are typically rationalised using phenomenological approaches, often assuming highly simplified grain morphologies.
Mariñoso Guiu Joan, Maciá Escatllar Antoni, Bromley Stefan T.   +2 more
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

Electrocatalytic Polarity Inversion of Azlactones: Access to α‐Quaternary Amino Acids with Electron‐Rich SOMOphiles

Angewandte Chemie, Volume 138, Issue 42, 12 October 2026.
Electrocatalytic polarity inversion of azlactones unlocks their coupling with electron‐rich reaction partners. Triarylamine‐mediated oxidation of the azlactone enolate generates an electrophilic radical intermediate that undergoes selective C4 functionalization with diverse SOMOphiles.
Paula Rodríguez, David Buedo, Alberto Vega‐Peñaloza, Kian Gosling, Stuart C. D. Kennington, Bart Limburg, Xavier Companyó   +6 more
wiley   +2 more sources

Unveiling the regioselectivity of rhodium(I)-catalyzed [2 + 2 + 2] cycloaddition reactions for open-cage C70 production

Beilstein Journal of Organic Chemistry
The regioselective functionalization of fullerenes holds significant promise for applications in the fields of medicinal chemistry, materials science, and photovoltaics.
Cristina Castanyer, Anna Pla-Quintana, Anna Roglans, Albert Artigas, Miquel Solà   +4 more
doaj   +1 more source