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Results: 1090

S. Stepanović, D. Angelone, M. Gruden and M. 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

Eila Serrano-Hervás, Marc Garcia-Borràs and 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
Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms

A. Lledó and 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 and 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

Lorenzo D’Amore, Gianluca Ciancaleoni, Leonardo Belpassi, Francesco Tarantelli, Daniele Zuccaccia and 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

Lluís Blancafort, Quan-Song Li, Annapaola Migani, Xing-Liang Peng and Ze-Sheng Li
Theoretical study of non-Hammett vs Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines
Phys. Chem. Chem. Phys., 2017, [], []
DOI: 10.1039/C7CP07281C
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Real-space analysis

Abril Castro, Marcel Swart and 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
Keywords: Chemical bonding, Computational chemistry, Spectroscopy, Density Functional Theory

A. J. Stasyuk and M. 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

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

Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak and 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
Keywords: Computational chemistry, Confined space, Method development, Nonlinear optical properties

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