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Results: 1331

Anton J. Stasyuk, Miquel Solà, Alexander A. Voityuk
Reliable charge assessment on encapsulated fragment for endohedral systems
Sci. Rep., 2018, SR 8, Article Number 2882
DOI: 10.1038/s41598-018-21240-0
Keywords: Chemical bonding, Density Functional Theory, Endohedral fullerenes, Nanocages

Andrey A. Toropov, Ramon Carbó-Dorca, Alla P. Toropova
Index of Ideality of Correlation: new possibilities to validate QSAR: a case study
Struct Chem, 2018, 29, 33-38
DOI: 10.1007/s11224-017-0997-9
Keywords: Molecular similarity

Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin
Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand
ACS Catal, 2017, 7, 8176–8183
DOI: 10.1021/acscatal.7b02737
Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Olaf Cussó, Joan Serrano-Plana, Miquel Costas
Evidence of a sole oxygen atom transfer agent in asymmetric epoxidations with Fe-pdp catalysts
ACS Catal., 2017, 7, 5046-5053
DOI: 10.1021/acscatal.7b01184

Michela Milan, Giulia Carboni, Michela Salamone, Miquel Costas, Massimo Bietti
Tuning Selectivity in Aliphatic C–H Bond Oxidation of N-Alkylamides and Phthalimides Catalyzed by Manganese Complexes
ACS Catal., 2017, 7, 5903-5911
DOI: 10.1021/acscatal.7b02151

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.7b02954
Keywords: Catalysis, Computational chemistry, Enzyme design, Method development, Sustainable Catalysis

Valeria Dantignana, Michela Milan, Olaf Cussó, Anna Company, Massimo Bietti, Miquel Costas
Chemoselective Aliphatic C–H Bond Oxidation Enabled by Polarity Reversal
ACS Cent. Sci., 2017, 3, 1350–1358
DOI: 10.1021/acscentsci.7b00532
Keywords: Catalysis, Oxidation, Sustainable Catalysis

Michela Milan, Massimo Bietti, Miquel Costas
Highly Enantioselective Oxidation of Nonactivated Aliphatic C–H Bonds with Hydrogen Peroxide Catalyzed by Manganese Complexes
ACS Cent. Sci., 2017, 3, 196-204
DOI: 10.1021/acscentsci.6b00368

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

Jianming Chen, Martin Lutz, Michela Milan, Miquel Costas, Matthias Otte, Bert Klein Gebbink
Non-Heme Iron Catalysts with a Rigid Bis-Isoindoline Backbone and Their Use in Selective Aliphatic C−H Oxidation
Adv. Synth. Catal., 2017, 15, 2590-2595
DOI: 10.1002/adsc.201700239