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Results: 32

JuanPablo Martínez, Miquel Solà, Albert Poater
Predictive catalysis in olefin metathesis with Ru‐based catalysts with annulated C60 fullerenes in the N‐heterocyclic carbenes
Chem. Eur. J., 2021, 27, 18074-18083
DOI: 10.1002/chem.202100840
Keywords: Catalysis, Fullerenes, Organometallics, Predictive Chemistry, Reaction mechanisms

Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Arnaud Rives, Valérie Maraval, Remi Chauvin
Carbo ‐mer of Barrelene: A Rigid 3D‐Carbon‐Expanded Molecular Barrel
Chem. Eur. J., 2021, 27, 9286-9291
DOI: 10.1002/chem.202100670
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanocages, Predictive Chemistry

A. Vidal-López, S. Posada-Pérez, M. Solà, Poater A, V. D’ Elia
The importance of the bite angle of Metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions
Green Chemical Engineering, 2021, 3, 180-187
DOI: 10.1016/j.gce.2021.12.010
Keywords: Catalysis, Chemical bonding, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

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

Mahtab Tabrizi, Samahe Sadjadi, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater
Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite
Journal of Colloid and Interface Science, 2021, 581, 939-953
DOI: 10.1016/j.jcis.2020.08.112
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry

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

Giuseppe Zagotto, Marco Bortoli
Drug Design: Where We Are and Future Prospects
Molecules, 2021, 26, 7061-
DOI: 10.3390/molecules26227061
Keywords: Computational chemistry, Predictive Chemistry

Giorgio Olivo, Giorgio Capocasa, Barbara Ticconi, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas
Predictable selectivity in remote C‐H Oxidation of steroids via analysis of substrate binding mode
Angew. Chem. Int. Ed., 2020, 59, 12703-12708
DOI: 10.1002/anie.202003078
Keywords: Catalysis, High-valent metal complexes, Oxidation, Predictive Chemistry, Supramolecular chemistry

Emili Besalú, Chantal Prat, Enriqueta Anticó
Investigation of Volatiles in Cork Samples Using Chromatographic Data and the Superposing Significant Interaction Rules (SSIR) Chemometric Tool
Biomolecules, 2020, 10, 896-
DOI: 10.3390/biom10060896
Keywords: Computational chemistry, Predictive Chemistry

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