Results: 30
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.8b00670Keywords: 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.2017.08.064Keywords: 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.7b02737Keywords: 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/catal7120389Keywords: 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.201701241Keywords: 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/molecules22111817Keywords: 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/ijms17071131Keywords: 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: 10.2174/1573409910666140410101126Keywords: Predictive Chemistry
Emili Besalú, Leonel Vera
Internal test set (ITS) method: A new cross-validation technique to assess the predictive capability of QSAR models. Application to a benchmark set of steroids
J. Chil. Chem. Soc., 2008, 53, 1576-1580
DOI: 10.4067/S0717-97072008000300005Keywords: Predictive Chemistry
Emili Besalú, Robert Ponec, Jesus Vicente de Julián-Ortiz
Virtual generation of agents against Mycobacterium tuberculosis. A QSAR study
Mol Divers, 2000, 6, 107-120
DOI: 10.1023/B:MODI.0000006839.52374.d7Keywords: Predictive Chemistry