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Results: 1461

Pau Besalú-Sala, Alexander Voityuk, JosepM. Luis, Miquel Solà
Evaluation of Charge-Transfer Rates in Fullerene-Based Donor-Acceptor Dyads with Different Density Functional Approximations
Phys. Chem. Chem. Phys., 2021, [], ASAP-
DOI: 10.1039/D0CP06510B
Keywords: Density Functional Theory, Electron and energy transfer, Fullerenes, Method development, Photovoltaic materials

Ramon Carbó-Dorca
Quantum Molecular Polyhedra and Atomic Populations
Sci World, 2021, 14, 6-13
DOI: 10.3126/sw.v14i14.34976
Keywords: Molecular similarity

Miquel Solà, Miquel Duran, Jordi Poater
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer
Theor Chem Acc, 2021, 140, ASAP-
DOI: 10.1007/s00214-021-02730-3
Keywords: Chemical bonding, Density Functional Theory, Method development

Anibal Cuetos, Javier Iglesias-Fernández, Hamid-Reza Danesh-Azari, Erna Zukic, Adam Dowle, Sílvia Osuna, Gideon Grogan
Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms
ACS Catal., 2020, 10, 11136-11146
DOI: 10.1021/acscatal.0c02958
Keywords: Enzyme design

Sébastien Coufourier, Quentin Gaignard Gaillard, Jean-François Lohier, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud
Hydrogenation of CO2 , Hydrogenocarbonate, and Carbonate to Formate in Water using Phosphine Free Bifunctional Iron Complexes
ACS Catal., 2020, 10, 2108-2116
DOI: 10.1021/acscatal.9b04340
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Margarida Borrell, Sergio Gil-Caballero, Massimo Bietti, Miquel Costas
Site-Selective and Product Chemoselective Aliphatic C–H Bond Hydroxylation of Polyhydroxylated Substrates
ACS Catal., 2020, [], 4702-4709
DOI: 10.1021/acscatal.9b05423
Keywords: Catalysis, Oxidation

Liliana Calzadiaz-Ramirez, Carla Calvó-Tusell, Gabriele M. M. Stoffel, Steffen N. Lindner, Sílvia Osuna, Tobias J. Erb, Marc Garcia-Borràs, Arren Bar-Even, Carlos G. Acevedo-Rocha
In Vivo Selection for Formate Dehydrogenases with High Efficiency and Specificity toward NADP+
ACS Catal., 2020, 10, 7512-7525
DOI: 10.1021/acscatal.0c01487
Keywords: Catalysis, Computational chemistry, Enzyme design

Laia Vicens, Giorgio Olivo, Miquel Costas
Rational Design of Bioinspired Catalysts for Selective Oxidations
ACS Catal., 2020, 10, 8611-8631
DOI: 10.1021/acscatal.0c02073
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Mònica Rodríguez, Gemma Font, Joel Nadal-Moradell, Alberto Hernán-Gómez, Miquel Costas
Iron‐Catalyzed Intermolecular Functionalization of Non‐Activated Aliphatic C−H Bondsvia Carbene Transfer
Adv. Synth. Catal., 2020, 362, 5116-5123
DOI: 10.1002/adsc.202000817
Keywords: Catalysis, Organometallics, Reaction mechanisms, Sustainable Catalysis

Lucia Viglianti, Ni Xie, Herman H. Y. Sung, Alexander A. Voityuk, Nelson L. C. Leung, Yujie Tu, Clara Baldoli, Ian D. Williams, Ryan T. K. Kwok, Jacky W. Y. Lam, Emanuela Licandro, Lluis Blancafort, Ben Zhong Tang
Unusual Through‐Space Interactions between Oxygen Atoms Mediate Inverse Morphochromism of an AIE Luminogen
Angew. Chem., 2020, 59, 8552-8559
DOI: 10.1002/anie.201908573
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Real-space analysis

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