Results: 141
David Lozano, Rubén Álvarez-Yebra, Ricard López-Coll, Agustí Lledó
A flexible self-folding receptor for coronene
Chem. Sci., 2019, 10, 10351-10355
DOI: 10.1039/C9SC03158HKeywords: Aromaticity, Computational chemistry, Confined space, Nanocages, Supramolecular chemistry
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/c9sc03758fKeywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Computational chemistry
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.201800235Keywords: 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.201900197Keywords: Computational chemistry
Denis Jacquemin, Lluís Blancafort, Young Min Rhee
Computational Photochemistry
ChemPhotoChem, 2019, 3, 664-665
DOI: 10.1002/cptc.201900204Keywords: 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.201900112Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms
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/C9DT01811EKeywords: 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/C9DT03379CKeywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Abril C. Castro, Heike Fliegl, Michele Cascella, Trygve Helgaker, Michal Repisky, Stanislav Komorovsky, María Angeles Medrano, Adoracion Gomez Quiroga, Marcel Swart
Four-Component Relativistic 31P NMR Calculations for trans Platinum(II) Complexes: Importance of the Solvent and Dynamics in Spectral Simulations
Dalton Trans., 2019, 48, 8076-8083
DOI: 10.1039/c9dt00570fKeywords: Chemical bonding, Computational chemistry, Spectroscopy
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.201800500Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms