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Transition Metal Mediated Epoxidation as Test Case for the Performance of Different Density Functionals: A Computational Study
2003-01-01 Cavallo, Luigi; Jacobsen, H.
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
Tricyclic Sulfoxide-Alkene Hybrid Ligands for Chiral Rh(I) Complexes: The "matched" Diastereomer Catalyzes Asymmetric C-C Bond Formations
2020-01-01 Nikol, A.; Zhang, Z.; Chelouan, A.; Falivene, L.; Cavallo, L.; Herrera, A.; Heinemann, F. W.; Escalona, A.; Friess, S.; Grasruck, A.; Dorta, R.
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 Electronic Properties by Width and Length Modifications of Narrow-Diameter Carbon Nanotubes for Nanomedicine
2012-01-01 Poater, A.; Saliner, A. G.; Cavallo, L.; Poch, M.; Sola, M.; Worth, A. P.
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
Understanding Tantalum-Catalyzed Ethylene Trimerization: When Things Go Wrong
2013-01-01 Chen, Yin; Credendino, Raffaele; Callens, Emmanuel; Atiqullah, Muhammad; Al-Harthi, Mamdouh A.; Cavallo, Luigi; Basset, Jean-Marie
Understanding the M-(NHC) (NHC = N-heterocyclic carbene) bond
2009-01-01 Jacobsen, H; Correa, A; Poater, A; Costabile, Chiara; Cavallo, Luigi
Unprecedented Diastereoselective Arylogous Michael Addition of Unactivated Phthalides
2019-01-01 Sicignano, Marina; Schettini, Rosaria; Sica, Luisa; Pierri, Giovanni; De Riccardis, Francesco; Izzo, Irene; Maity, Bholanath; Minenkov, Yury; Cavallo, Luigi; Della Sala, Giorgio
Titolo | Data di pubblicazione | Autore(i) | File |
---|---|---|---|
Transition Metal Mediated Epoxidation as Test Case for the Performance of Different Density Functionals: A Computational Study | 1-gen-2003 | Cavallo, Luigi; Jacobsen, H. | |
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 | |
Tricyclic Sulfoxide-Alkene Hybrid Ligands for Chiral Rh(I) Complexes: The "matched" Diastereomer Catalyzes Asymmetric C-C Bond Formations | 1-gen-2020 | Nikol, A.; Zhang, Z.; Chelouan, A.; Falivene, L.; Cavallo, L.; Herrera, A.; Heinemann, F. W.; Escalona, A.; Friess, S.; Grasruck, A.; Dorta, R. | |
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 Electronic Properties by Width and Length Modifications of Narrow-Diameter Carbon Nanotubes for Nanomedicine | 1-gen-2012 | Poater, A.; Saliner, A. G.; Cavallo, L.; Poch, M.; Sola, M.; Worth, A. P. | |
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 | |
Understanding Tantalum-Catalyzed Ethylene Trimerization: When Things Go Wrong | 1-gen-2013 | Chen, Yin; Credendino, Raffaele; Callens, Emmanuel; Atiqullah, Muhammad; Al-Harthi, Mamdouh A.; Cavallo, Luigi; Basset, Jean-Marie | |
Understanding the M-(NHC) (NHC = N-heterocyclic carbene) bond | 1-gen-2009 | Jacobsen, H; Correa, A; Poater, A; Costabile, Chiara; Cavallo, Luigi | |
Unprecedented Diastereoselective Arylogous Michael Addition of Unactivated Phthalides | 1-gen-2019 | Sicignano, Marina; Schettini, Rosaria; Sica, Luisa; Pierri, Giovanni; De Riccardis, Francesco; Izzo, Irene; Maity, Bholanath; Minenkov, Yury; Cavallo, Luigi; Della Sala, Giorgio |
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Opzioni
Scopri
Tipologia
- 1 Contributo su Rivista 374
- 1 Contributo su Rivista::1.1.2 Ar... 181
- 1 Contributo su Rivista::1.1.1 Ar... 167
- 1 Contributo su Rivista::1.1 Arti... 26
Data di pubblicazione
- 2020 - 2023 26
- 2010 - 2019 233
- 2000 - 2009 96
- 1990 - 1999 18
- 1989 - 1989 1
Rivista
- JOURNAL OF THE AMERICAN CHEMICAL ... 50
- ORGANOMETALLICS 43
- CHEMISTRY-A EUROPEAN JOURNAL 30
- MACROMOLECULES 25
- ACS CATALYSIS 21
- DALTON TRANSACTIONS 13
- ANGEWANDTE CHEMIE. INTERNATIONAL ... 11
- JOURNAL OF PHYSICAL CHEMISTRY. C 9
- CHEMICAL COMMUNICATIONS 8
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS 8
Keyword
- COMPLEXES 21
- CATALYSTS 15
- DENSITY-FUNCTIONAL THEORY 13
- GAUSSIAN-BASIS SETS 13
- APPROXIMATION 12
- LIGANDS 12
- Physical and Theoretical Chemistry 12
- density functional calculations 11
- MECHANISM 11
- N-HETEROCYCLIC CARBENE 11
Lingua
- eng 278
Accesso al fulltext
- no fulltext 367
- open 7