Publications

Fast filter by year:

More filters

Results: 23

Hong Yan, Deshuang Tu, Jordi Poater, Miquel Solà
nido-Cage···π Bond: A Non-covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications
Angew. Chem. Int. Ed.
, 2020, [], ASAP-
DOI: 10.1002/anie.201915290
Keywords: Aromaticity, Chemical bonding, Density Functional Theory

Sílvia Escayola, Marc Callís, Albert Poater, Miquel Solà
Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s
ACS Omega, 2019, 4, 10845-10853
DOI: 10.1021/acsomega.9b00916
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Jordi Poater, Miquel Solà
Open-shell jellium aromaticity in metal clusters
Chem. Commun., 2019, 55, 5559-5562
DOI: 10.1039/C9CC02067E
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory

Jesús Antonio Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater
Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols
J. Am. Chem. Soc., 2019, 141, 2398-2403
DOI: 10.1021/jacs.8b11308
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Luis Miguel Azofra, Richard M. P. Veenboer, Laura Falivene, Sai V. C. Vummaleti, Albert Poater, Steven P. Nolan, Luigi Cavallo
Quantifying electronic similarities between NHC–gold(i ) complexes and their isolobal imidazolium precursors
Phys. Chem. Chem. Phys., 2019, 21, 15615-15622
DOI: 10.1039/c9cp02844g
Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

Nery Villegas-Escobar, Albert Poater, Miquel Solà, Henry F. Schaefer, Alejandro Toro-Labbé
Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene
Phys. Chem. Chem. Phys., 2019, 21, 5039-5048
DOI: 10.1039/c8cp07626j
Keywords: Chemical bonding, Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes

Luis Miguel Azofra, Natalia Morlanés, Albert Poater, Manoja K. 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

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

Jamie McIntyre, Irene Mayoral-Soler, Pedro Salvador, Albert Poater, David J. 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

Ibrahim Abdellah, Albert Poater, Jean-François Lohier, Annie-Claude Gaumont
Au(i )-Catalyzed hydroarylation of alkenes withN ,N -dialkylanilines: a dual gold catalysis concept
Catal. Sci. Technol., 2018, 8, 6486-6492
DOI: 10.1039/c8cy01309h
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Next

1 2 3


  

Author search:
You can use AND or OR (case sensitive), but not mixed.
Example: (author1 AND author2 AND authorN) or (author1 OR author2 OR authorN).

Search on publication title:

DOI:

Keyword:

Newer than (year included):

Older than (year included):