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Results: 1751

Guangyue Li, Youcai Qin, Nicolas T. Fontaine, Matthieu Ng Fuk Chong, Miguel A. Maria-Solano, Ferran Feixas, Xavier F. Cadet, Rudy Pandjaitan, Marc Garcia-Borràs, Frederic Cadet, Manfred T. Reetz
Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation
ChemBioChem, 2021, 22, 904-914
DOI: 10.1002/cbic.202000612
Keywords: Computational chemistry, Enzyme design, Sustainable Catalysis

Sergio Fernández, Santiago Cañellas, Federico Franco, Josep M. Luis, Miquel À. Pericàs, Julio Lloret-Fillol
The Dual Effect of Coordinating −NH Groups and Light in the Electrochemical CO₂ Reduction with Pyridylamino Co Complexes
ChemElectroChem, 2021, 8, 4456-4465
DOI: 10.1002/celc.202100859
Keywords: Catalysis, Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms

Olga A. Stasyuk, Antony J. Stasyuk, Miquel Solà, Alexander A. Voityuk
How Do Defects in Carbon Nanostructures Regulate the Photoinduced Electron Transfer Processes? The Case of Phenine Nanotubes
ChemPhysChem, 2021, 22, 1178-1186
DOI: 10.1002/cphc.202100285
Keywords: Electron and energy transfer, Excited states, Fullerenes, Nanocages, Photovoltaic materials

Yuto Sakaguchi, Arnau Call, Kosei Yamauchi, Ken Sakai
Catalysis of CO₂ reduction by diazapyridinophane complexes of Fe, Co, and Ni: CO₂ binding triggered by combined frontier MO associations involving a SOMO
Dalton Trans., 2021, 50, 15983-15995
DOI: 10.1039/D1DT01877A
Keywords: Catalysis, Density Functional Theory, Photocatalysis, Reaction mechanisms, Sustainable Catalysis

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander Voityuk
Photoinduced electron transfer in non-covalent complexes of C₆₀ and phosphangulene oxide derivatives
Dalton Trans., 2021, 50, 16214-16222
DOI: 10.1039/D1DT02034J
Keywords: Electron and energy transfer, Fullerenes, Photovoltaic materials, Photochemistry, Supramolecular chemistry

Pau Font, Xavi Ribas
Fundamental basis for implementing oxidant‐free Au(I)/Au(III) catalysis
Eur. J. Inorg. Chem., 2021, 26, 2556-2569
DOI: 10.1002/ejic.202100301
Keywords: Catalysis, Cross-coupling reactions, High-valent metal complexes, Organometallics

Jordi Poater, Juliane Heitkämper, Albert Poater, Valérie Maraval, Remi Chauvin
Zwitterionic Aromaticity on Azulene Extrapolated tocarbo ‐Azulene
Eur. J. Org. Chem., 2021, 2021, 6450-6458
DOI: 10.1002/ejoc.202101228
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Julia Wessel, Giovanna Petrillo, Miquel Estevez-Gay, Sandra Bosch, Margarita Seeger, Willem P. Dijkman, Javier Iglesias-Fernández, Aurelio Hidalgo, Isabel Uson, Sílvia Osuna, Anett Schallmey
Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2
FEBS J, 2021, 288, 4683-4701
DOI: 10.1111/febs.15777
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Jens Popp, Tobias Riggenmann, Daniel Schröder, Torsten Ampßler, Pedro Salvador, Peter Klüfers
Bent and Linear {CoNO}⁸ Entities: Structure and Bonding in a Prototypic Class of Nitrosyls
Inorg. Chem., 2021, 60, 15980-15996
DOI: 10.1021/acs.inorgchem.1c00998
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry

Martí Gimferrer, Sergi Danés, Diego M. Andrada, Pedro Salvador
Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes
Inorg. Chem., 2021, 60, 17657-17668
DOI: 10.1021/acs.inorgchem.1c02252
Keywords: Chemical bonding, Electron delocalization, Predictive Chemistry, Real-space analysis