Publications

Fast filter by year:

More filters

Results: 1331

Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859
DOI: 10.1002/chem.201800878
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis

Jamie Conyard, Ismael A. Heisler, Yohan Chan, Philip C. Bulman Page, Stephen R. Meech, Lluís Blancafort
A new twist in the photophysics of the GFP chromophore: a volume-conserving molecular torsion couple
Chem. Sci., 2018, 9, 1803-1812
DOI: 10.1039/c7sc04091a
Keywords: Computational chemistry, Confined space, Excited states, Photochemistry, Spectroscopy

Arnau Call, Federico Franco, Noufal Kandoth, Sergio Fernández, María González-Béjar, Julia Pérez-Prieto, Josep M. Luis, Julio Lloret-Fillol
Understanding light-driven H2 evolution through the electronic tuning of aminopyridine cobalt complexes
Chem. Sci., 2018, 9, 2609-2619
DOI: 10.1039/c7sc04328g
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Spectroscopy, Sustainable Catalysis

Jordi Serra, Pau Font, E. Daiann Sosa Carrizo, Sonia Mallet-Ladeira, Stéphane Massou, Teodor Parella, Karinne Miqueu, Abderrahmane Amgoune, Xavi Ribas, Didier Bourissou
Cyclometalated gold(iii ) complexes: noticeable differences between (N,C) and (P,C) ligands in migratory insertion
Chem. Sci., 2018, 9, 3932-3940
DOI: 10.1039/C7SC04899H
Keywords: Catalysis, Cross-coupling reactions, Organometallics

Oriol Planas, Steven Roldan, Vlad Martin-Diaconescu, Josep M. Luis, Anna Company, Xavi Ribas
Mechanistic Insights into the SN 2-type Reactivity of Aryl-Co(III) Masked-Carbenes for C-C Bond Forming Transformations
Chem. Sci., 2018, 9, 5736-5746
DOI: 10.1039/C8SC00851E
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms, Spectroscopy

Guangchen Li, Peng Lei, Michal Szostak, Èric Casals-Cruañas, Albert Poater, Luigi Cavallo, Steven P. Nolan
Mechanistic Study of Suzuki-Miyaura Cross-Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts
ChemCatChem, 2018, 10, 3096-3106
DOI: 10.1002/cctc.201800511
Keywords: Computational chemistry, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt
Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
ChemPhysChem, 2018, 19, 1315
DOI: 10.1002/cphc.201701363
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Laia Vicens, Miquel Costas
Biologically inspired oxidation catalysis using metallopeptides
Dalton Trans., 2018, 47, 1755-1763
DOI: 10.1039/C7DT03657D
Keywords: Catalysis, High-valent metal complexes, Oxidation, Supramolecular chemistry, Sustainable Catalysis

Paolo Pirovano, Abigail R. Berry, Marcel Swart, Aidan R. McDonald
Indirect evidence for a NiIII–oxyl oxidant in the reaction of a NiII complex with peracid
Dalton Trans., 2018, 246-250, 47
DOI: 10.1039/C7DT03316H
Keywords: Catalysis, High-valent metal complexes, Reaction mechanisms, Computational chemistry, Homogeneous catalysis

Yulia P. Bogza, Alexey A. Rastrepin, Victoria V. Nider, Tatyana Yu Zheleznova, Anton J. Stasyuk, Aleksandra Kurowska, Katarzyna Laba, Evgeny B. Ulyankin, Wojciech Domagala, Alexander S. Fisyuk
Synthesis and optical properties of 2-functionally substituted 4,5-dihydrothieno[3,2-c]quinolines
Dyes and Pigments, 2018, 159, 419-428
DOI: 10.1016/j.dyepig.2018.06.031
Keywords: Catalysis, Density Functional Theory

NextPrevious

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134


  

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):