Différences
Ci-dessous, les différences entre deux révisions de la page.
| Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente | ||
| animation:workshops:2012:qmmm [2012/12/13 15:59] – [Day 3 - March 1st 2012] sbarends | animation:workshops:2012:qmmm [2013/02/01 07:30] (Version actuelle) – [New QM/MM opportunities for in silico macromolecular photochemistry] sbarends | ||
|---|---|---|---|
| Ligne 1: | Ligne 1: | ||
| - | * [[animation: | + | * [[animation: |
| ====== 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:// | ||
| + | {{: | ||
| 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** \\ |
| - | 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: | + | Xray-structure versus in-situ structure of C-Phycocyanin: |
| - | 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 ^ | ||