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Results: 1524

Sofia M. Smith, Oriol Planas, Laura Gómez, Nigam P. Rath, Xavi Ribas, Liviu M. Mirica
Aerobic C–C and C–O bond formation reactions mediated by high-valent nickel species
Chem. Sci., 2019, 10, 10366-10372
DOI: 10.1039/c9sc03758f
OpenAccess: Link
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Computational chemistry

Gerard Sabenya, Ilaria Gamba, Laura Gómez, Martin Clémancey, Jonathan R. Frisch, EricJ. Klinker, Geneviève Blondin, Stéphane Torelli, Lawrence Que, Vlad Martin-Diaconescu, Jean-Marc Latour, Julio Lloret-Fillol, Miquel Costas
Octahedral iron(iv )–tosylimido complexes exhibiting single electron-oxidation reactivity
Chem. Sci., 2019, 10, 9513-9529
DOI: 10.1039/C9SC02526J
OpenAccess: –
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Dariusz W. Szczepanik, Miquel Solà
Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?
ChemistryOpen, 2019, 8, 219-227
DOI: 10.1002/open.201900014
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Organometallics

Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Xabier Lopez, Miquel Solà, Jesus M. Ugalde, Eduard Matito
The Coulomb Hole of the Ne Atom
ChemistryOpen, 2019, 8, 411-417
DOI: 10.1002/open.201800235
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Method development

Miquel Solà, Frank DekProft, F. Matthias Bickelhaupt
Special Collection: Computational Chemistry
ChemistryOpen, 2019, 8, 814-816
DOI: 10.1002/open.201900197
OpenAccess: Link
Keywords: Computational chemistry

Denis Jacquemin, Lluís Blancafort, Young Min Rhee
Computational Photochemistry
ChemPhotoChem, 2019, 3, 664-665
DOI: 10.1002/cptc.201900204
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Wei-Lu Ding, Xing-Liang Peng, Gang-Long Cui, Ze-Sheng Li, Lluís Blancafort, Quan-Song Li
Potential‐Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation‐Induced Emission and Switch Behavior
ChemPhotoChem, 2019, 3, 814-824
DOI: 10.1002/cptc.201900112
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms

Josene Toldo, Ouissam ElkBakouri, Miquel Solà, Per-Ola Norrby, Henrik Ottosson
Is Excited‐State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π‐Electron Heterocycles?
ChemPlusChem, 2019, 84, 712-721
DOI: 10.1002/cplu.201900066
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

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
OpenAccess: –
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
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis