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Javier López-Andarias, Sara H. Mejías, Tsuneaki Sakurai, Wakana Matsuda, Shu Seki, Ferran Feixas, Sílvia Osuna, Carmen Atienza, Nazario Martín and Aitziber L. Cortajarena
Toward Bioelectronic Nanomaterials: Photoconductivity in Protein–Porphyrin Hybrids Wrapped around SWCNT
Adv. Funct. Mater., 2018, 28, 1704031
DOI: 10.1002/adfm.201704031
Keywords: Computational chemistry, Fullerenes

Prapussorn Yingcharoen, Chutima Kongtes, Sunatda Arayachukiat, Kittipong Suvarnapunya, SaiV.C. Vummaleti, Sippakorn Wannakao, Luigi Cavallo, Albert Poater, Valerio D’Elia
Assessing the pKa -Dependent Activity of Hydroxyl Hydrogen Bond Donors in the Organocatalyzed Cycloaddition of Carbon Dioxide to Epoxides: Experimental and Theoretical Study
Adv. Synth. Catal. , 2018, [], ASAP-
DOI: 10.1002/adsc.201801093
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

LuisMiguel Azofra, Natalia Morlanés, Albert Poater, ManojaK. Samantaray, Balamurugan Vidjayacoumar, Khalid Albahily, Luigi Cavallo, Jean-Marie Basset
Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2 -into-NH3
Angew. Chem. Int. Ed.
, 2018, 57, 15812-15816

DOI: 10.1002/anie.201810409
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Verònica Postils, Carlos Delgado-Alonso, JosepM. Luis, Pedro Salvador
An Objective Alternative to IUPAC’s Approach to Assign Oxidation States
Angew. Chem. Int. Ed., 2018, 57, 10525-10529
DOI: 10.1002/anie.201802745
Keywords: Chemical bonding, Method development, Organometallics, Real-space analysis

Carles Fuertes-Espinosa, Alejandra Gómez-Torres, Roser Morales-Martínez, Antonio Rodríguez-Fortea, Cristina García-Simón, Felipe Gándara, Inhar Imaz, Judith Juanhuix, Daniel Maspoch, JosepM. Poblet, Luis Echegoyen, Xavi Ribas
Purification of Uranium-based Endohedral Metallofullerenes (EMFs) by Selective Supramolecular Encapsulation and Release
Angew. Chem. Int. Ed., 2018, 57, 11294-11299
DOI: 10.1002/anie.201806140
Keywords: Endohedral fullerenes, Fullerenes, Nanocages, Supramolecular chemistry

Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Valérie Maraval, Remi Chauvin
Carbo -biphenyls andCarbo -terphenyls: Oligo(phenylene ethynylene) RingCarbo -mers
Angew. Chem. Int. Ed., 2018, 57, 5640-5644
DOI: 10.1002/anie.201713411
Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Molecular similarity, Supramolecular chemistry

Anna Pla-Quintana, Anna Roglans
Chiral induction in [2+2+2] cycloaddition reactions
Asian J. Org. Chem., 2018, 7, 1706-1718
DOI: 10.1002/ajoc.201800291
Keywords: Cycloaddition, Organometallics

Maria Voccia, Steven P Nolan, Luigi Cavallo, Albert Poater
The activity of indenylidene derivatives in olefin metathesis catalysts
Beilstein J. Org. Chem., 2018, 14, 2956-2963
DOI: 10.3762/bjoc.14.275
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Jamie McIntyre, Irene Mayoral-Soler, Pedro Salvador, Albert Poater, DavidJ. Nelson
Insights into mechanism and selectivity in ruthenium(ii )-catalysedortho -arylation reactions directed by Lewis basic groups
Catal. Sci. Technol., 2018, 8, 3174-3182
DOI: 10.1039/c8cy00592c
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Oscar F. González-Belman, J.Oscar C. Jiménez-Halla, Fady Nahra, Catherine S.J. Cazin, Albert Poater
The role of the metal in the dual-metal catalysed hydrophenoxylation of diphenylacetylene
Catal. Sci. Technol., 2018, 8, 3638-3648
DOI: 10.1039/c8cy00510a
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

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