Publications

More filters

Results: 1856

Erik Andris, Rafael Navrátil, Juraj Jašík, Mayank Puri, Miquel Costas, Lawrence Que, Jana Roithová
Trapping Iron(III)–Oxo Species at the Boundary of the “Oxo Wall”: Insights into the Nature of the Fe(III)–O Bond
J. Am. Chem. Soc., 2018, 140, 14391-14400
DOI: 10.1021/jacs.8b08950
OpenAccess: –
Keywords: Chemical bonding, High-valent metal complexes, Metalloproteins, Oxidation, Reaction mechanisms

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
OpenAccess: Link
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Spectroscopy, Homogeneous 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.7b12865
OpenAccess: –
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 Fe^V–Oxo Intermediate
J. Am. Chem. Soc., 2018, 140, 3916–3928
DOI: 10.1021/jacs.7b11400
OpenAccess: –
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy

Yago García-Rodeja, Miquel Solà, Israel Fernández
Rationalizing the Regioselectivity of the Diels–Alder Biscycloaddition of Fullerenes
J. Org. Chem., 2018, 83, 3285-3292
DOI: 10.1021/acs.joc.8b00218
OpenAccess: –
Keywords: Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Mauricio Rodríguez-Mayorga, Mireia Via-Nadal, Miquel Solà, Jesus M. Ugalde, Xabier Lopez, Eduard Matito
Electron-Pair Distribution in Chemical Bond Formation
J. Phys. Chem. A, 2018, 122, 1916–1923
DOI: 10.1021/acs.jpca.7b12556
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Method development

Gerard Pareras, Marcin Palusiak, Miquel Duran, Miquel Solà, Sílvia Simon
Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-hydroxybenzaldehyde by Substitution in the Aromatic Ring
J. Phys. Chem. A, 2018, 122, 2279–2287
DOI: 10.1021/acs.jpca.7b12066
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Density Functional Theory

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
OpenAccess: –
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
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nanocages, Organometallics

Matthew K. Bilyard, Henry J. Bailey, Lluís Raich, Maria A. Gafitescu, Takuya Machida, Javier Iglésias-Fernández, Seung Seo Lee, Christopher D. Spicer, Carme Rovira, Wyatt W. Yue, Benjamin G. Davis
Palladium-mediated enzyme activation suggests multiphase initiation of glycogenesis
Nature, 2018, 563, 235-240
DOI: 10.1038/s41586-018-0644-7
OpenAccess: –
Keywords: Enzyme design