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Theoretical Investigation of Active Sites at the Corners of MgCl2 Crystallites in Supported Ziegler-Natta Catalysts
2012-01-01 Correa, Andrea; Credendino, Raffaele; Pater, Jochem T. M.; Morini, Giampiero; Cavallo, Luigi
Theoretical NMR spectroscopy of N-heterocyclic carbenes and their metal complexes
2017-01-01 Falivene, Laura; Cavallo, Luigi
Toward a Unified Model Explaining Heterogeneous Ziegler-Natta Catalysis
2015-01-01 Credendino, Raffaele; Liguori, Dario; Fan, Zhiqiang; Morini, Giampiero; Cavallo, Luigi
Toward better understanding of the support effect: Test cases for CO dissociation on Fen/TiO2(110), n=4, 5
2017-01-01 Jedidi, Abdesslem; Aziz, Saadullah G.; Cavallo, Luigi; Minot, Christian
Towards the online computer-aided design of catalytic pockets
2019-01-01 Falivene, L.; Cao, Z.; Petta, A.; Serra, L.; Poater, A.; Oliva, R.; Scarano, V.; Cavallo, L.
Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach
2017-01-01 Bistoni, Giovanni; Riplinger, Christoph; Minenkov, Yury; Cavallo, Luigi; Auer, Alexander A.; Neese, Frank
Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods
2016-01-01 Minenkov, Yury; Chermak, Edrisse; Cavallo, Luigi
Tungsten(VI) Carbyne/Bis(carbene) Tautomerization Enabled by N-Donor SBA15 Surface Ligands: A Solid-State NMR and DFT Study
2016-01-01 Bendjeriou-Sedjerari, Anissa; Sofack-Kreutzer, Julien; Minenkov, Yury; Abou-Hamad, Edy; Hamzaoui, Bilel; Werghi, Baraa; Anjum, Dalaver H.; Cavallo, Luigi; Huang, Kuo-Wei; Basset, Jean-Marie
Tuning the properties of visible-light-responsive tantalum (oxy)nitride photocatalysts by non-stoichiometric compositions: a first-principles viewpoint
2014-01-01 Harb, Moussab; Sautet, Philippe; Nurlaela, Ela; Raybaud, Pascal; Cavallo, Luigi; Domen, Kazunari; Basseta, Jean-Marie; Takanabe, Kazuhiro
Unusual NHC-Iridium(I) Complexes and Their Use in the Intramolecular Hydroamination of Unactivated Aminoalkenes
2016-01-01 Sipos, Gellert; Ou, Arnold; Skelton, Brian W.; Falivene, Laura; Cavallo, Luigi; Dorta, Reto
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| Theoretical Investigation of Active Sites at the Corners of MgCl2 Crystallites in Supported Ziegler-Natta Catalysts | 1-gen-2012 | Correa, Andrea; Credendino, Raffaele; Pater, Jochem T. M.; Morini, Giampiero; Cavallo, Luigi | |
| Theoretical NMR spectroscopy of N-heterocyclic carbenes and their metal complexes | 1-gen-2017 | Falivene, Laura; Cavallo, Luigi | |
| Toward a Unified Model Explaining Heterogeneous Ziegler-Natta Catalysis | 1-gen-2015 | Credendino, Raffaele; Liguori, Dario; Fan, Zhiqiang; Morini, Giampiero; Cavallo, Luigi | |
| Toward better understanding of the support effect: Test cases for CO dissociation on Fen/TiO2(110), n=4, 5 | 1-gen-2017 | Jedidi, Abdesslem; Aziz, Saadullah G.; Cavallo, Luigi; Minot, Christian | |
| Towards the online computer-aided design of catalytic pockets | 1-gen-2019 | Falivene, L.; Cao, Z.; Petta, A.; Serra, L.; Poater, A.; Oliva, R.; Scarano, V.; Cavallo, L. | |
| Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach | 1-gen-2017 | Bistoni, Giovanni; Riplinger, Christoph; Minenkov, Yury; Cavallo, Luigi; Auer, Alexander A.; Neese, Frank | |
| Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods | 1-gen-2016 | Minenkov, Yury; Chermak, Edrisse; Cavallo, Luigi | |
| Tungsten(VI) Carbyne/Bis(carbene) Tautomerization Enabled by N-Donor SBA15 Surface Ligands: A Solid-State NMR and DFT Study | 1-gen-2016 | Bendjeriou-Sedjerari, Anissa; Sofack-Kreutzer, Julien; Minenkov, Yury; Abou-Hamad, Edy; Hamzaoui, Bilel; Werghi, Baraa; Anjum, Dalaver H.; Cavallo, Luigi; Huang, Kuo-Wei; Basset, Jean-Marie | |
| Tuning the properties of visible-light-responsive tantalum (oxy)nitride photocatalysts by non-stoichiometric compositions: a first-principles viewpoint | 1-gen-2014 | Harb, Moussab; Sautet, Philippe; Nurlaela, Ela; Raybaud, Pascal; Cavallo, Luigi; Domen, Kazunari; Basseta, Jean-Marie; Takanabe, Kazuhiro | |
| Unusual NHC-Iridium(I) Complexes and Their Use in the Intramolecular Hydroamination of Unactivated Aminoalkenes | 1-gen-2016 | Sipos, Gellert; Ou, Arnold; Skelton, Brian W.; Falivene, Laura; Cavallo, Luigi; Dorta, Reto |
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Opzioni
Scopri
Tipologia
- 1 Contributo su Rivista 167
- 1 Contributo su Rivista::1.1.1 Ar... 167
Data di pubblicazione
- 2020 - 2023 14
- 2010 - 2019 152
- 2009 - 2009 1
Rivista
- ACS CATALYSIS 17
- CHEMISTRY-A EUROPEAN JOURNAL 16
- ORGANOMETALLICS 14
- JOURNAL OF THE AMERICAN CHEMICAL ... 13
- DALTON TRANSACTIONS 8
- ANGEWANDTE CHEMIE. INTERNATIONAL ... 6
- CHEMICAL SCIENCE 6
- JOURNAL OF PHYSICAL CHEMISTRY. C 6
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6
- CHEMICAL COMMUNICATIONS 5
Keyword
- COMPLEXES 19
- CATALYSTS 15
- APPROXIMATION 12
- DENSITY-FUNCTIONAL THEORY 12
- GAUSSIAN-BASIS SETS 12
- Physical and Theoretical Chemistry 12
- LIGANDS 11
- ruthenium 10
- BASIS-SETS 9
- INDENYLIDENE COMPLEXES 9
Lingua
- eng 165
Accesso al fulltext
- no fulltext 163
- open 4