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Results: 91

Craig J. Richmond, Sílvia Escayola, Albert Poater
Axial Ligand Effects of Ru-BDA Complexes in the O-O Bond Formation via the I2M Bimolecular Mechanism in Water Oxidation Catalysis
Eur. J. Inorg. Chem., 2019, 2019, 2101-2108
DOI: 10.1002/ejic.201801450
Keywords: Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms, Sustainable Catalysis

Ferran Comas, Jèssica Latorre, Olaf Cussó, Francisco Ortega, Aina Lluch, Mònica Sabater, Anna Castells-Nobau, Wifredo Ricart, Xavier Ribas, Miquel Costas, JoséManuel Fernández-Real, JoséMaría Moreno-Navarrete
Hydrogen sulfide impacts on inflammation-induced adipocyte dysfunction
Food Chem. Toxicol., 2019, 131, 110543
DOI: 10.1016/j.fct.2019.05.051
Keywords: Oxidation, Sustainable Catalysis

Emili Besalú, Riccardo Zanni, Lionello Pogliani, Jesus Vicente de Julian-Ortiz
Checking the Efficacy of Two Basic Descriptors With a Set of Properties of Alkanes
IJQSPR, 2019, 4, 67-87
DOI: 10.4018/IJQSPR.2019010105
Keywords: Computational chemistry, Molecular similarity, Predictive Chemistry, Supramolecular chemistry

Jorn D. Steen, Stepan Stepanovic, Mahsa Parvizian, Johannes W. de Boer, Ronald Hage, Juan Chen, Marcel Swart, Maja Gruden, Wesley R. Browne
Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation
Inorg. Chem., 2019, 58, 14924−14930
DOI: 10.1021/acs.inorgchem.9b02737
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy

Rachel Trammell, Lorenzo D’Amore, Alexandra Cordova, Pavel Polunin, Nan Xie, Maxime A. Siegler, Paola Belanzoni, Marcel Swart, Isaac Garcia-Bosch
Directed Hydroxylation of sp2 and sp3 C–H Bonds Using Stoichiometric Amounts of Cu and H2 O2
Inorg. Chem., 2019, 58, 7584-7592
DOI: 10.1021/acs.inorgchem.9b00901
Keywords: Catalysis, Density Functional Theory, Oxidation, Reaction mechanisms, Spectroscopy

Ramon Carbó-Dorca
“Solved and unsolved problems of structural chemistry” by Milan Randić, Marjana Novič, and Dejan Plavšić CRC Press, Boca Raton, 2016, XX+472 pp. ISBN 13‐978‐1‐4987‐1151‐7
J Comput Chem, 2019, 40, 1880-1880
DOI: 10.1002/jcc.25842
Keywords: Molecular similarity

Ramon Carbó-Dorca, Tanmoy Chakraborty
Divagations about the periodic table: Boolean hypercube and quantum similarity connections
J Comput Chem, 2019, 40, 2653-2663
DOI: 10.1002/jcc.26044
Keywords: Molecular similarity

Sergei F. Vyboishchikov, Alexander A. Voityuk
Iterative Atomic Charge Partitioning of Valence Electron Density
J Comput Chem, 2019, 40, 875-884
DOI: 10.1002/jcc.25771
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

Ramon Carbó-Dorca
Universal transformation and non-linear connection between experimental and calculated property vectors in QSPR
J Math Chem, 2019, 57, 1075-1087
DOI: 10.1007/s10910-019-01009-0
Keywords: Molecular similarity

Ramon Carbó-Dorca, Tanmoy Chakraborty
Hypercubes defined on n-ary sets, the Erdös-Faber-Lovász conjecture on graph coloring, and the description spaces of polypeptides and RNA
J Math Chem, 2019, 57, 2182–2194
DOI: 10.1007/s10910-019-01065-6
Keywords: Molecular similarity

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