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Results: 181

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/ijms19071974
Keywords: Computational chemistry, Density Functional Theory, Enzyme design, Organometallics, Sustainable Catalysis

Khashayar Rajabimoghadam, Yousef Darwish, Umyeena Bashir, Dylan Pitman, Sidney Eichelberger, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch
Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-bonding Groups
J. Am. Chem. Soc., 2018, 140, 16625-16634
DOI: 10.1021/jacs.8b08748
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Spectroscopy

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.7b12865
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Sustainable Catalysis

Ruixi Fan, Joan Serrano-Plana, Williamson N. Oloo, Apparao Draksharapu, Estefanía Delgado-Pinar, Anna Company, Vlad Martin-Diaconescu, Margarida Borrell, Julio Lloret-Fillol, Enrique García-España, Yisong Guo, Emile L. Bominaar, Lawrence Que Jr., Miquel Costas, Eckard Münck
Spectroscopic and DFT Characterization of a Highly Reactive Nonheme FeV–Oxo Intermediate
J. Am. Chem. Soc., 2018, 140, 3916–3928
DOI: 10.1021/jacs.7b11400
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy

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.2018.07.039
Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry

Juan Pablo Martínez, María Vizuete, Luis M. Arellano, Albert Poater, F. Matthias Bickelhaupt, Fernando Langa, Miquel Solà
Regioselectivity of the Pauson–Khand reaction in single-walled carbon nanotubes
Nanoscale, 2018, 10, 15078-15089
DOI: 10.1039/C8NR03480J
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nanocages, Organometallics

Michela Milan, Massimo Bietti, Miquel Costas
Aliphatic C–H Bond Oxidation with Hydrogen Peroxide Catalyzed by Manganese Complexes: Directing Selectivity through Torsional Effects
Org. Lett., 2018, 20, 2720-2723
DOI: 10.1021/acs.orglett.8b00929
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Well-Defined Phosphine-Free Iron-CatalyzedN -Ethylation andN -Methylation of Amines with Ethanol and Methanol
Org. Lett., 2018, 20, 5985-5990
DOI: 10.1021/acs.orglett.8b02080
Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms

Martí Gimferrer, Yasunori Minami, Yuta Noguchi, Tamejiro Hiyama, Albert Poater
Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes
Organometallics, 2018, 37, 1456-1461
DOI: 10.1021/acs.organomet.8b00102
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Robert Zaleśny, Miroslav Medveď, Robert W. Góra, Heribert Reis, Josep M. Luis
Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems
Phys. Chem. Chem. Phys., 2018, 20, 19841-19849
DOI: 10.1039/c8cp02967a
Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties

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