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Results: 509

Alexander A. Voityuk
Electronic Couplings for Photoinduced Electron Transfer and Excitation Energy Transfer Computed Using Excited States of Noninteracting Molecules
J. Phys. Chem. A, 2017, 121, 5414-5419
DOI: 10.1021/acs.jpca.7b03924

Miquel Torrent-Sucarrat, Sara Navarro, Enrique Marcos, Josep M. Anglada, Josep M. Luis
Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties
J. Phys. Chem. C, 2017, 121, 19348–19357
DOI: 10.1021/acs.jpcc.7b05900
Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Hui-Min He, Ying Li, Hui Yang, Dan Yu, Si-Yi Li, Di Wu, Jian-Hua Hou, Rong-Lin Zhong, Zhong-Jun Zhou, Feng-Long Gu, Josep M. Luis, Zhi-Ru Li
Efficient External Electric Field Manipulated Nonlinear Optical Switches of All-Metal Electride Molecules with Infrared Transparency: Nonbonding Electron Transfer Forms an Excess Electron Lone Pair
J. Phys. Chem. C, 2017, 121, 958-968
DOI: 10.1021/acs.jpcc.6b11919

Albert Poater, Sai Vikrama Chaitanya Vummaleti, Alfonso Polo, Luigi Cavallo
Clean and selective catalytic C-H alkylation of alkenes with environmental friendly alcohols
Mol. Catal., 2017, 435, 69-75
DOI: 10.1016/j.molcata.2016.09.010

Lorenzo Piola, José A. Fernández-Salas, Fady Nahra, Albert Poater, Luigi Cavallo, Steven P. Nolan
Ruthenium-catalysed decomposition of formic acid: Fuel cell and catalytic applications
Molecular Catalysis, 2017, 440, 184-189
DOI: 10.1016/j.mcat.2017.06.021
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sunatda Arayachukiat, Prapussorn Yingcharoen, Sai V. C. Vummaleti, Luigi Cavallo, Albert Poater, Valerio D’Elia
Cycloaddition of CO2 to challenging N-tosyl aziridines using a halogen-free niobium complex: Catalytic activity and mechanistic insights
Molecular Catalysis, 2017, 443, 280-285
DOI: 10.1016/j.mcat.2017.10.023
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Alfonso Polo, J. Duran, R. Juanola, J. Real, J. Benet-Buchholz, Miquel Solà, Albert Poater
Tuning diastereoisomerism in platinum(II) phosphino- and aminothiolato hydrido complexes
New J. Chem., 2017, 41, 3015-3028
DOI: 10.1039/C6NJ04042J

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

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
Keywords: Cross-coupling reactions

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


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