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Results: 333

Anna Roglans, Anna Pla-Quintana, Miquel Solà
Mechanistic Studies of Transition-Metal-Catalyzed [2 + 2 + 2] Cycloaddition Reactions
Chem. Rev., 2021, 121, 1894-1979
DOI: 10.1021/acs.chemrev.0c00062
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

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

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

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

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

TusharKanti Das, Albert Poater
Review on the Use of Heavy Metal Deposits from Water Treatment Waste towards Catalytic Chemical Syntheses
Int. J. Mol., 2021, 22, 13383
DOI: 10.3390/ijms222413383
Keywords: Catalysis, Sustainable Catalysis

Manfred T. Reetz, Marc Garcia-Borràs
The Unexplored Importance of Fleeting Chiral Intermediates in Enzyme-Catalyzed Reactions
J. Am. Chem. Soc., 2021, 143, 14939-14950
DOI: 10.1021/jacs.1c04551
Keywords: Catalysis, Enzyme design, Metalloproteins, Reaction mechanisms

Alexander Brinkmeier, KristianE. Dalle, Lorenzo D’Amore, RolandA. Schulz, Sebastian Dechert, Serhiy Demeshko, Marcel Swart, Franc Meyer
Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions
J. Am. Chem. Soc., 2021, 143, 17751-17760
DOI: 10.1021/jacs.1c08645
Keywords: Density Functional Theory, Excited states, High-valent metal complexes, Oxidation, Homogeneous catalysis

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