Différences
Ci-dessous, les différences entre deux révisions de la page.
| Les deux révisions précédentes Révision précédente Prochaine révision | Révision précédente | ||
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animation:workshops:2012:qmmm [2012/12/13 16:59] sbarends [Day 3 - March 1st 2012] |
animation:workshops:2012:qmmm [2015/01/07 10:04] (Version actuelle) |
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| - | * [[animation:workshops:2012|Workshops 2012]] | + | * [[animation:workshops:2012:accueil|Workshops 2012]] |
| ====== New QM/MM opportunities for in silico macromolecular photochemistry ====== | ====== New QM/MM opportunities for in silico macromolecular photochemistry ====== | ||
| Location: Salle de réunion LR6 C 023, Centre Blaise Pascal, ENS-Lyon, France \\ | Location: Salle de réunion LR6 C 023, Centre Blaise Pascal, ENS-Lyon, France \\ | ||
| - | February 28, 2012 to March 2, 2012 | + | February 28, 2012 to March 2, 2012 \\ |
| + | [[http://www.cecam.org/workshop-0-683.html|Website of the workshop]] \\ | ||
| + | {{:animation:workshops:2012:booklet_qmmm.pdf|Booklet of abstracts}} | ||
| Organizing committee: | Organizing committee: | ||
| Ligne 121: | Ligne 123: | ||
| A hybrid exchange-correlation kernel with double excitation configurations for linear-response time-dependent density-functional theory | A hybrid exchange-correlation kernel with double excitation configurations for linear-response time-dependent density-functional theory | ||
| - | ==== Day 4 - March, 2nd 2012 ==== | + | ==== Day 4 - March 2nd 2012 ==== |
| Going further and think different: non UV/VIS spectroscopies and original methods | Going further and think different: non UV/VIS spectroscopies and original methods | ||
| - | 09:00 to 09:45 - Vincenzo Barone | + | 09:00 to 09:45 - **Vincenzo Barone** \\ |
| - | The QM/MM/PCM approach for absorption and fluorescence spectra | + | The QM/MM/PCM approach for absorption and fluorescence spectra \\ |
| - | 09:45 to 10:00 - Hossam Elgabarty | + | 09:45 to 10:00 - **Hossam Elgabarty** \\ |
| - | Xray-structure versus in-situ structure of C-Phycocyanin: Insight from first-principles NMR calculations. | + | Xray-structure versus in-situ structure of C-Phycocyanin: Insight from first-principles NMR calculations. \\ |
| - | 10:00 to 10:30 - Coffee Break | + | 10:00 to 10:30 - Coffee Break \\ |
| - | 10:30 to 10:55 - Michel Caffarel | + | 10:30 to 10:55 - **Michel Caffarel** \\ |
| - | Coupling QMC with MM or MD: A few remarks on perpectives | + | Coupling QMC with MM or MD: A few remarks on perpectives \\ |
| - | 10:55 to 11:15 - Emanuele Coccia | + | 10:55 to 11:15 - **Emanuele Coccia** \\ |
| - | Quantum Monte Carlo / Molecular Mechanics (QMC/MM): relaxed geometries of Retinal in gas phase and in Rhodopsin | + | Quantum Monte Carlo / Molecular Mechanics (QMC/MM): relaxed geometries of Retinal in gas phase and in Rhodopsin \\ |
| - | 11:15 to 12:00 - Closing Word | + | 11:15 to 12:00 - Closing Word \\ |
| - | ==== Participants ==== | + | ===== 3. Participants ===== |
| ^ **Country** ^ Family name ^ First name ^ Institution ^ | ^ **Country** ^ Family name ^ First name ^ Institution ^ | ||