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Results: 504

Marc Garcia-Borràs, Josep M. Luis, Miquel Solà, Sílvia Osuna
The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes
Inorg. Chim. Acta, 2017, 468, 38-48
DOI: 10.1016/j.ica.2017.07.044
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Endohedral fullerenes

Oriol Planas, Steven Roldán-Gómez, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Anna Company, Xavi Ribas
Carboxylate-Assisted Formation of Aryl-Co(III) Masked-Carbenes in Cobalt-Catalyzed C-H Functionalization with Diazo Esters
J. Am. Chem. Soc., 2017, 139, 14649-14655
DOI: 10.1021/jacs.7b07880

Terry Chu, Sergei F. Vyboishchikov, Bulat M. Gabidullin, Georgii I. Nikonov
Oxidative Cleavage of the C=N Bond on Al(I)
J. Am. Chem. Soc., 2017, 139, 8804–8807
DOI: 10.1021/jacs.7b04841

Dariusz W. Szczepanik, Miquel Solà, Marcin Andrzejak, Barbara Pawełek, Justyna Dominikowska, Mercedes Kukułka, Karol Dyduch, Tadeusz M. Krygowski, Halina Szatyłowicz
The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
J. Comput. Chem., 2017, 38, 1640-1654
DOI: 10.1002/jcc.24805

Miquel Torrent-Sucarrat, Sara Navarro, Fernando P. Cossío, Josep M. Anglada, Josep M. Luis
Relevance of the DFT method to study expanded porphyrins with different topologies
J. Comput. Chem., 2017, 38, 2819-2828
DOI: 10.1002/jcc.25074
Keywords: Aromaticity, Computational chemistry, Density Functional Theory

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


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