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Results: 819

Yannick D. Bidal, CésarA. Urbina-Blanco, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin
Electronic effects in mixed N-heterocyclic carbene/phosphite indenylidene ruthenium metathesis catalysts
Dalton Trans., 2019, 48, 11326-11337
DOI: 10.1039/C9DT01811E
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Luis Miguel Azofra, Albert Poater
Diastereoselective diazenyl formation: the key for manganese-catalysed alcohol conversion into (E )-alkenes
Dalton Trans., 2019, 48, 14122-14127
DOI: 10.1039/C9DT03379C
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Farhan A. Pasha, Albert Poater, Sai V. C. Vummaleti, Theodorus de Bruin, Jean M. Basset, Luigi Cavallo
Revisiting O-O Bond Formation through Outer-Sphere Water Molecules versus Bimolecular Mechanisms in Water-Oxidation Catalysis (WOC) by Cp*Ir Based Complexes
Eur. J. Inorg. Chem., 2019, 2019, 2093-2100
DOI: 10.1002/ejic.201800500
Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms

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

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

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

Olesya Semivrazhskaya, Adrian Romero-Rivera, Safwan Aroua, Sergey I. Troyanov, Marc Garcia-Borràs, Steven Stevenson, Sílvia Osuna, Yoko Yamakoshi
Structures of Gd₃ N@C₈₀ Prato Bis-Adducts: Crystal Structure, Thermal Isomerization, and Computational Study
J. Am. Chem. Soc., 2019, 141, 10988-10993
DOI: 10.1021/jacs.9b05603
Keywords: Cycloaddition, Density Functional Theory, Fullerenes

Jesús Antonio Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater
Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols
J. Am. Chem. Soc., 2019, 141, 2398-2403
DOI: 10.1021/jacs.8b11308
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Zoel Codolà, Ilaria Gamba, Ferran Acuña-Parés, Carla Casadevall, Martin Clémancey, Jean-Marc Latour, Josep M. Luis, Julio Lloret-Fillol, Miquel Costas
Design of Iron Coordination Complexes as Highly Active Homogenous Water Oxidation Catalysts by Deuteration of Oxidation-Sensitive Sites
J. Am. Chem. Soc., 2019, 141, 323-333
DOI: 10.1021/jacs.8b10211
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Oxidation

Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
J. Chem. Theory Comput., 2019, 15, 3570-3579
DOI: 10.1021/acs.jctc.9b00139
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy