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Results: 1559

NguyenThuan Dao, Reinhard Haselsberger, MaiThu Khuc, AnhTuân Phan, AlexanderA. Voityuk, Maria-Elisabeth Michel-Beyerle
Photophysics of DFHBI bound to RNA aptamer Baby Spinach
Sci Rep, 2021, 11, 7356
DOI: 10.1038/s41598-021-85091-y
Keywords: Computational chemistry

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

Sébastien Coufourier, Daouda Ndiaye, QuentinGaignard Gaillard, Léo Bettoni, Nicolas Joly, MbayeDiagne Mbaye, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud
Iron-catalyzed chemoselective hydride transfer reactions
Tetrahedron, 2021, [], 132187-
DOI: 10.1016/j.tet.2021.132187
Keywords: Catalysis, Organometallics, Reaction mechanisms, Sustainable Catalysis

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, 33
DOI: 10.1007/s00214-021-02730-3
Keywords: Chemical bonding, Density Functional Theory, Method development

Sílvia Escayola, Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Francesco Ragone, Luigi Cavallo, Miquel Solà, Albert Poater
Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization
Theor Chem Acc, 2021, 140, 49
DOI: 10.1007/s00214-021-02747-8
Keywords: Aromaticity, High-valent metal complexes, Organometallics, Reaction mechanisms

Kallol Ray, Katrin Warm, Inés Monte Pérez, Uwe Kuhlmann, Peter Hildebrandt, Erik Farquhar, Marcel Swart
Stable, but still reactive – investigations on the effects of Lewis acid binding on copper nitrene intermediates
Z. anorg. allg. Chem., 2021, 647, 1495-1502
DOI: 10.1002/zaac.202100092
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy

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, 10, 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

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