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Results: 42

Oscar F. González-Belman, J. Oscar C. Jiménez-Halla, Fady Nahra, Catherine S. J. Cazin, Albert Poater
The role of the metal in the dual-metal catalysed hydrophenoxylation of diphenylacetylene
Catal. Sci. Technol., 2018, 8, 3638-3648
DOI: 10.1039/c8cy00510a
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt
Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
ChemPhysChem, 2018, 19, 1315
DOI: 10.1002/cphc.201701363
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Jordi Poater, Martí Gimferrer, Albert Poater
Covalent and Ionic Capacity of MOFs To Sorb Small Gas Molecules
Inorg. Chem., 2018, 57, 6981-6990
DOI: 10.1021/acs.inorgchem.8b00670
OpenAccess: –
Keywords: Confined space, Density Functional Theory, Predictive Chemistry, Supramolecular chemistry, Nanocages

Vijay Kumar, Mohit Chawla, Luigi Cavallo, AbdulBasit Wani, Anu Manhas, Sukhmanpreet Kaur, Albert Poater, Hemlata Chadar, Niraj Upadhyay
Complexation of trichlorosalicylic acid with alkaline and first row transition metals as a switch for their antibacterial activity
Inorg. Chim. Acta, 2018, 469, 379-386
DOI: 10.1016/j.ica.2017.08.064
OpenAccess: –
Keywords: Molecular similarity, Predictive Chemistry

Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin
Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand
ACS Catal, 2017, 7, 8176–8183
DOI: 10.1021/acscatal.7b02737
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Jesús Antonio Luque-Urrutia, Martí Gimferrer, Èric Casals-Cruañas, Albert Poater
In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co
Catalysts, 2017, 7, 389
DOI: 10.3390/catal7120389
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis

Charlotte Seck, Mbaye Diagne Mbaye, Sébastien Coufourier, Alexis Lator, Jean-François Lohier, Albert Poater, Thomas R. Ward, Sylvain Gaillard, Jean-Luc Renaud
Alkylation of Ketones Catalyzed by Bifunctional Iron Complexes: From Mechanistic Understanding to Application
Chem. Cat. Chem., 2017, 9, 4410-4416
DOI: 10.1002/cctc.201701241
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis

Cristina Camó, Maria Torné, Emili Besalú, Cristina Rosés, Anna D. Cirac, Gemma Moiset, Esther Badosa, Eduard Bardají, Emilio Montesinos, Marta Planas, Lidia Feliu
Tryptophan-Containing Cyclic Decapeptides with Activity against Plant Pathogenic Bacteria
Molecules, 2017, 22, 1817
DOI: 10.3390/molecules22111817
OpenAccess: –
Keywords: Predictive Chemistry

Jesus De Julián-Ortiz, Begoña Verdejo, Víctor Polo, Emili Besalú, Enrique García-España
Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study
IJMS, 2016, 17, 1131-
DOI: 10.3390/ijms17071131
OpenAccess: –
Keywords: Predictive Chemistry

J. Julian-Ortiz, Emili Besalú, Lionello Pogliani
A Probabilistic Analysis About the Concepts of Difficulty and Usefulness of a Molecular Ranking Classification
CAD, 2014, 10, 107-114
DOI: 10.2174/1573409910666140410101126
OpenAccess: –
Keywords: Predictive Chemistry