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Rabia Ayub, Ouissam El Bakouri, Kjell Jorner, Miquel Solà, and Henrik Ottosson
Can Baird’s and Clar’s Rules Combined Explain Triplet State Energies of Polycyclic Conjugated Hydrocarbons with Fused 4nπ- and (4n + 2)π-Rings?
J. Org. Chem., 2017, 82, 6327-6340
DOI: 10.1021/acs.joc.7b00906

Yago García-Rodeja, Miquel Solà, Israel Fernández
Predicting and Understanding the Reactivity of Aza[60]fullerenes
J. Org. Chem., 2017, 82, 754-758
DOI: 10.1021/acs.joc.6b02424

Elise Bernoud, Anna Company, Xavi Ribas
Direct use of CO2 for O-arylcarbamate synthesis via mild Cu(II)-catalyzed aerobic C-H functionalization in pincer-like macrocyclic systems
J. Organomet. Chem., 2017, 845, 44-48
DOI: 10.1016/j.jorganchem.2017.02.004

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 and 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 and 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

Jamie Tay, Michael A. Parkes, Kiri Addison, Yohan Chan, Lijuan Zhang, Helen C. Hailes, Philip C. Bulman Page, Stephen R. Meech, Lluís Blancafort , and Helen H. Fielding
The Effect of Conjugation on the Competition between Internal Conversion and Electron Detachment: A Comparison between Green Fluorescent and Red Kaede Protein Chromophores
J. Phys. Chem. Lett., 2017, 8, 765-771
DOI:10.1021/acs.jpclett.7b00174

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 and 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 and 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

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