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Results: 94

Èric Casals-Cruañas, Oscar F. González-Belman, Pau Besalú-Sala, David J. Nelson, Albert Poater
The preference for dual-gold(I) catalysis in the hydro(alkoxylation vs. phenoxylation) of alkynes
Org. Biomol. Chem., 2017, 15, 6416-6425
DOI: 10.1039/C7OB01457K

S. Stepanović, Davide Angelone, M. Gruden, Marcel Swart
The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2
Org. Biomol. Chem., 2017, 15, 7860-7868
DOI: 10.1039/c7ob01814b
OpenAccess: –
Keywords: Spin states

Eila Serrano-Hervás, Marc Garcia-Borràs, Sílvia Osuna
Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium
Org. Biomol. Chem., 2017, 15, 8827-8835
DOI: 10.1039/C7OB01847A
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms

A. Lledó, A. Soler
Binding of ion pairs in a thiourea-functionalized self-folding cavitand
Org. Chem. Front., 2017, 4, 1244-1249
DOI: 10.1039/C7QO00191F

Giulia Magi Meconi, Sai Vikrama Chaitanya Vummaleti, Jesús Antonio Luque-Urrutia, Paola Belanzoni, Steven P. Nolan, Heiko Jacobsen, Luigi Cavallo, Miquel Solà, Albert Poater
Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts
Organometallics, 2017, 36, 2088–2095
DOI: 10.1021/acs.organomet.7b00114
OpenAccess: –
Keywords: Cross-coupling reactions

Lorenzo D’Amore, Gianluca Ciancaleoni, Leonardo Belpassi, Francesco Tarantelli, Daniele Zuccaccia, Paola Belanzoni
Unraveling the Anion/Ligand Interplay in the Reaction Mechanism of Gold(I)-Catalyzed Alkoxylation of Alkynes
Organometallics, 2017, 36, 2364-2376
DOI: 10.1021/acs.organomet.7b00377

Abril Castro, Marcel Swart, Célia Fonseca Guerra
Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A–T and A–U Base Pairs
Phys. Chem. Chem. Phys., 2017, 19, 13496-13502
DOI: 10.1039/C7CP00397H
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Spectroscopy, Density Functional Theory

Anton J. Stasyuk, Miquel Solà
Does the endohedral borospherene supersalt FLi2@B39 maintain the “super” properties of its subunits?
Phys. Chem. Chem. Phys., 2017, 19, 21276-21281
DOI: 10.1039/C7CP02550E

M. Rodríguez-Mayorga, Eloy Ramos-Cordoba, M. Via-Nadal, Mario Piris, Eduard Matito
Comprehensive benchmarking of density matrix functional approximations
Phys. Chem. Chem. Phys., 2017, 19, 24029
DOI: 10.1039/C7CP03349D
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Confined space, Electron delocalization, Method development

Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak, Josep M. Luis
Vibrational nonlinear optical properties of spatially confined weakly bound complexes
Phys. Chem. Chem. Phys., 2017, 19, 24276-24283
DOI: 10.1039/C7CP04259K
OpenAccess: –
Keywords: Computational chemistry, Confined space, Method development, Nonlinear optical properties

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