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Results: 1504

Sahar Karimi, Naeimeh Bahri-Laleh, Gerard Pareras, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Albert Poater
Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants
Journal of Industrial and Engineering Chemistry, 2021, 97, 441-451
DOI: 10.1016/j.jiec.2021.02.031
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Sustainable Catalysis

Norfadzlia Mohd Yusof, AzahKamilah Muda, SatryaFajri Pratama, Ramon Carbo-Dorca
Amphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network
Mol Divers, 2021, [], ASAP-
DOI: 10.1007/s11030-021-10289-1
Keywords: Predictive Chemistry

Sajjad Gharajedaghi, Zahra Mohamadnia, Ebrahim Ahmadi, Mohamadreza Marefat, Gerard Pareras, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh
Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene
Molecular Catalysis, 2021, 509, 111636-
DOI: 10.1016/j.mcat.2021.111636
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Michele Tomasini, Josep Duran, Sílvia Simon, LuisMiguel Azofra, Albert Poater
Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters
Molecular Catalysis, 2021, 510, 111692-
DOI: 10.1016/j.mcat.2021.111692
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Giovanni Ribaudo, Marco Bortoli, Erika Oselladore, Alberto Ongaro, Alessandra Gianoncelli, Giuseppe Zagotto, Laura Orian
Selenoxide Elimination Triggers Enamine Hydrolysis to Primary and Secondary Amines: A Combined Experimental and Theoretical Investigation
Molecules, 2021, 26, 2770-
DOI: 10.3390/molecules26092770
Keywords: Computational chemistry

Carlos G. Acevedo-Rocha, Aitao Li, Lorenzo D’Amore, Sabrina Hoebenreich, Joaquin Sanchis, Paul Lubrano, Matteo P. Ferla, Marc Garcia-Borràs, Sílvia Osuna, Manfred T. Reetz
Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics
Nat Commun, 2021, 12, 1621
DOI: 10.1038/s41467-021-21833-w
Keywords: Catalysis, Computational chemistry, Enzyme design

Elizabeth L. Bell, William Finnigan, Scott P. France, Anthony P. Green, Martin A. Hayes, Lorna J. Hepworth, Sarah L. Lovelock, Haruka Niikura, Sílvia Osuna, Elvira Romero, Katherine S. Ryan, Nicholas J. Turner, Sabine L. Flitsch
Biocatalysis
Nat Rev Methods Primers, 2021, 1, 46
DOI: 10.1038/s43586-021-00044-z
Keywords: Catalysis, Enzyme design

Ernest Ubasart, Oleg Borodin, Carles Fuertes-Espinosa, Youzhi Xu, Cristina García-Simón, Laura Gómez, Judith Juanhuix, Felipe Gándara, Inhar Imaz, Daniel Maspoch, Max von Delius, Xavi Ribas
A three-shell supramolecular complex enables the symmetry-mismatched chemo- and regioselective bis-functionalization of C60
Nat. Chem., 2021, 13, 420-427
DOI: 10.1038/s41557-021-00658-6
Keywords: Confined space, Cycloaddition, Fullerenes, Nanocages, Supramolecular chemistry

Ernest Ubasart, Cristina García-Simón, Míriam Pujals, Karam Asad, Nikos Chronakis, Teodor Parella, Xavi Ribas
Straightforward supramolecular purification of C84 from a fullerene extract
Org. Chem. Front., 2021, 8, 4101-4105
DOI: 10.1039/D1QO00597A
Keywords: Fullerenes, Nanocages, Supramolecular chemistry

Wuttichai Natongchai, JesúsAntonio Luque-Urrutia, Chalida Phungpanya, Miquel Solà, Valerio D’Elia, Albert Poater, Hendrik Zipse
Cycloaddition of CO2 to epoxides by highly nucleophilic 4-aminopyridines: establishing a relationship between carbon basicity and catalytic performance by experimental and DFT investigations
Org. Chem. Front. , 2021, 8, 613-627
DOI: 10.1039/D0QO01327G

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