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Results: 1477

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

Juan Andrés, Paul W. Ayers, Roberto A. Boto, Ramon Carbó-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras-García, DavidL. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar-Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos-Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins
Nine questions on energy decomposition analysis
J Comput Chem, 2019, [], 2248-2283
DOI: 10.1002/jcc.26003
Keywords: Chemical bonding, Computational chemistry, Method development

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

Ramon Carbó-Dorca
Vector spaces defined over the unit interval
J Math Chem, 2019, 57, 691-693
DOI: 10.1007/s10910-018-00989-9
Keywords: Molecular similarity

Ramon Carbó-Dorca
Transformation of boolean hypercube vertices into unit interval elements: QSPR workout consequences
J Math Chem, 2019, 57, 694-696
DOI: 10.1007/s10910-018-00990-2
Keywords: Molecular similarity