Results: 874
Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity
ACS Catal., 2017, 7, 8524-8532
DOI: 10.1021/acscatal.7b02954Keywords: Catalysis, Computational chemistry, Enzyme design, Method development, Sustainable Catalysis
S. Arayachukiat, C. Kongtes, A. Barthel, S. V. C. Vummaleti, Albert Poater, S. Wannakao, Luigi Cavallo, V. D’Elia
Ascorbic Acid as a Bifunctional Hydrogen Bond Donor for the Synthesis of Cyclic Carbonates from CO2 under Ambient Conditions
ACS Sustainable Chem. Eng., 2017, 5, 6392-6397
DOI: 10.1021/acssuschemeng.7b01650
Ewelina Haraburda, Martí Fernández, Anna Gifreu, Jordi Garcia, Teodor Parella, Anna Pla-Quintana, Anna Roglans
Chiral Induction in Intramolecular Rhodium-Catalyzed [2+2+2] Cycloadditions of Optically Active Allene–ene/yne–allene Substrates
Adv. Synth. Catal., 2017, 359, 506-512
DOI: 10.1002/adsc.201600613
Jesús Antonio Luque-Urrutia, Martí Gimferrer, Èric Casals-Cruañas, Albert Poater
In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co
Catalysts, 2017, 7, 389
DOI: 10.3390/catal7120389Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis
Laia Arnedo , Remi Chauvin, Albert Poater
Olefin Metathesis with Ru-Based Catalysts Exchanging the Typical N-Heterocyclic Carbenes by a Phosphine–Phosphonium Ylide
Catalysts, 2017, 7, 85
DOI: 10.3390/catal7030085
Xiao-Xi Li, Verònica Postils, Wei Sun, Abayomi S. Faponle, Miquel Solà, Yong Wang, Wonwoo Nam, Sam P. de Visser
Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the Better Oxidant?
Chem-Eur J., 2017, 23, 6406-6418
DOI: 10.1002/chem.201700363
Charlotte Seck, Mbaye Diagne Mbaye, Sébastien Coufourier, Alexis Lator, Jean-François Lohier, Albert Poater, Thomas R. Ward, Sylvain Gaillard, Jean-Luc Renaud
Alkylation of Ketones Catalyzed by Bifunctional Iron Complexes: From Mechanistic Understanding to Application
Chem. Cat. Chem., 2017, 9, 4410-4416
DOI: 10.1002/cctc.201701241Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis
Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Computational tools for the evaluation of laboratory-engineered biocatalysts
Chem. Commun., 2017, 53, 284-297
DOI: 10.1039/C6CC06055B
Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Miquel Solà
Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures
Chem. Commun., 2017, 53, 4140-4143
DOI: 10.1039/C7CC01750B
Sara Vidal, Marta Izquierdo, Shamim Alom, Marc Garcia-Borràs, Salvatore Filippone, Sílvia Osuna, Miquel Solà, Richard J. Whitby, Nazario Martín
Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60
Chem. Commun., 2017, 10993-10996 , 53
DOI: 10.1039/C7CC05987FKeywords: Computational chemistry, Confined space, Cycloaddition, Density Functional Theory, Endohedral fullerenes