Results: 113
Ebtehal Naji-Rad, Martí Gimferrer, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Roghieh Jamjah, Albert Poater
Exploring Basic Components Effect on the Catalytic Efficiency of Chevron-Phillips Catalyst in Ethylene Trimerization
Catalysts, 2018, 8, 224-
DOI: 10.3390/catal8060224Keywords: Catalysis, Chemical bonding, Density Functional Theory, Organometallics, Reaction mechanisms
Raju Dey, Janet Mohandas, Manoja Samantaray, Ali Hamieh, Santosh Kavitake, Yin Chen, Edy Abou-Hamad, Luigi Cavallo, Albert Poater, Jean-Marie Basset
Synthesis and Characterization of Cationic Tetramethyl Tantalum(V) Complex
Catalysts, 2018, 8, 507-
DOI: 10.3390/catal8110507Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms
Albert Artigas, Anna Pla-Quintana, Agustí Lledó, Anna Roglans, Miquel Solà
Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60: an Experimental and Theoretical Study
Chem. Eur. J., 2018, 24, 10653-10661
DOI: 10.1002/chem.201802298Keywords: Catalysis, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms
Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Iron-Catalyzed Chemoselective Reduction of α,β-Unsaturated Ketones
Chem. Eur. J., 2018, 24, 5770-5774
DOI: 10.1002/chem.201800995Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms
Arnau Call, Federico Franco, Noufal Kandoth, Sergio Fernández, María González-Béjar, Julia Pérez-Prieto, Josep M. Luis, Julio Lloret-Fillol
Understanding light-driven H2 evolution through the electronic tuning of aminopyridine cobalt complexes
Chem. Sci., 2018, 9, 2609-2619
DOI: 10.1039/c7sc04328gKeywords: Catalysis, Computational chemistry, Density Functional Theory, Spectroscopy, Sustainable Catalysis
Oriol Planas, Steven Roldan, Vlad Martin-Diaconescu, Josep M. Luis, Anna Company, Xavi Ribas
Mechanistic Insights into the SN 2-type Reactivity of Aryl-Co(III) Masked-Carbenes for C-C Bond Forming Transformations
Chem. Sci., 2018, 9, 5736-5746
DOI: 10.1039/C8SC00851EKeywords: Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms, Spectroscopy
Yulia P. Bogza, Alexey A. Rastrepin, Victoria V. Nider, Tatyana Yu Zheleznova, Anton J. Stasyuk, Aleksandra Kurowska, Katarzyna Laba, Evgeny B. Ulyankin, Wojciech Domagala, Alexander S. Fisyuk
Synthesis and optical properties of 2-functionally substituted 4,5-dihydrothieno[3,2-c]quinolines
Dyes and Pigments, 2018, 159, 419-428
DOI: 10.1016/j.dyepig.2018.06.031Keywords: Catalysis, Density Functional Theory
Verònica Postils, Maud Saint-André, Amy Timmins, Xiao-Xi Li, Yong Wang, Josep M. Luis, Miquel Solà, Sam de Visser
Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes
Int. J. Mol. Sci., 2018, 19, 1974-
DOI: 10.3390/ijms19071974Keywords: Computational chemistry, Density Functional Theory, Enzyme design, Organometallics, Sustainable Catalysis
Adisak Chatupheeraphat, Hsuan-Hung Liao, Watchara Srimontree, Lin Guo, Yury Minenkov, Albert Poater, Luigi Cavallo, Magnus Rueping
Ligand-Controlled Chemoselective C(acyl)–O Bond vs C(aryl)–C Bond Activation of Aromatic Esters in Nickel Catalyzed C(sp2 )–C(sp3 ) Cross-Couplings
J. Am. Chem. Soc., 2018, 140, 3724-3735
DOI: 10.1021/jacs.7b12865Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Sustainable Catalysis
Naeimeh Bahri-Laleh, Samaheh Sadjadi, Albert Poater
Pd immobilized on dendrimer decorated halloysite clay: Computational and experimental study on the effect of dendrimer generation, Pd valance and incorporation of terminal functionality on the catalytic activity
Journal of Colloid and Interface Science, 2018, 531, 421-432
DOI: 10.1016/j.jcis.2018.07.039Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry