Différences entre les versions de « Program final NCI workshop »
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| − | '''<big><big>Detailed Program</big></big>''' | + | '''<big>>big><big>Detailed Program</big></big></big>''' |
<big>'''Wednesday 26<sup>th</sup>'''</big> | <big>'''Wednesday 26<sup>th</sup>'''</big> | ||
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12:30-14:30 '''<font color="green">LUNCH</font>''' | 12:30-14:30 '''<font color="green">LUNCH</font>''' | ||
| + | |||
''Chairperson:'' | ''Chairperson:'' | ||
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15:30-16:00 '''<font color="green">BREAK</font>''' | 15:30-16:00 '''<font color="green">BREAK</font>''' | ||
| + | |||
16:00-16:30 Sílvia Simon | 16:00-16:30 Sílvia Simon | ||
''[[Abstract_pool_for_the_NCI_workshop#Sílvia Simon, Laia Guillaumes|Delocalization Indices for Non-Covalent Interaction]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Sílvia Simon, Laia Guillaumes|Delocalization Indices for Non-Covalent Interaction]]'' | ||
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16:30-17:00 Ferran Feixas | 16:30-17:00 Ferran Feixas | ||
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''[[Abstract_pool_for_the_NCI_workshop#Piotr_Kasprzycki.2C_Piotr_Ci.C4.85.C4.87ka.2C_Piotr_Fita.2C_Czes.C5.82aw_Radzewicz|The correlation between the proton transfer time and electron density in the inner cavity of porphycenes]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Piotr_Kasprzycki.2C_Piotr_Ci.C4.85.C4.87ka.2C_Piotr_Fita.2C_Czes.C5.82aw_Radzewicz|The correlation between the proton transfer time and electron density in the inner cavity of porphycenes]]'' | ||
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| − | 18:00-20:00 POSTER SESSION | + | 17:30-18:00 <font color="orange">DISCUSSION</font> |
| + | |||
| + | |||
| + | 18:00-20:00 <font color="orange">POSTER SESSION</font> | ||
<big>'''Thursday 27<sup>th</sup>'''</big> | <big>'''Thursday 27<sup>th</sup>'''</big> | ||
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''Chairperson:'' | ''Chairperson:'' | ||
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''[[Abstract_pool_for_the_NCI_workshop#Manuel_Y.C3.A1.C3.B1ez|Playing around with Beryllium Bonds]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Manuel_Y.C3.A1.C3.B1ez|Playing around with Beryllium Bonds]]'' | ||
| + | |||
10:30-11:00 '''<font color="green">BREAK</font>''' | 10:30-11:00 '''<font color="green">BREAK</font>''' | ||
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11:00-11:30 Marc Garcia-Borràs | 11:00-11:30 Marc Garcia-Borràs | ||
''[[Abstract_pool_for_the_NCI_workshop#Marc_Garcia-Borr.C3.A0s.2Ca_S.C3.ADlvia_Osuna.2Ca_Marcel_Swart.2Ca.2Cb_Josep_M._Luis.2Ca_and_Miquel_Sol.C3.A0a|Intermolecular Dispersion Interaction Effects on the Diels-Alder Endohedral Metallofullerene Monoadduct stabilities. The Cp/Cp*-La@C<sub>2v</sub>-C<sub>82</sub> example.]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Marc_Garcia-Borr.C3.A0s.2Ca_S.C3.ADlvia_Osuna.2Ca_Marcel_Swart.2Ca.2Cb_Josep_M._Luis.2Ca_and_Miquel_Sol.C3.A0a|Intermolecular Dispersion Interaction Effects on the Diels-Alder Endohedral Metallofullerene Monoadduct stabilities. The Cp/Cp*-La@C<sub>2v</sub>-C<sub>82</sub> example.]]'' | ||
| + | |||
11:30-12:00 Mercedes Alonso | 11:30-12:00 Mercedes Alonso | ||
''[[Abstract_pool_for_the_NCI_workshop#Mercedes Alonso, Paul Geerlings and Frank De Proft|Fine-tuning of the conformation of expanded porphyrins using conceptual DFT descriptors and non-covalent index]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Mercedes Alonso, Paul Geerlings and Frank De Proft|Fine-tuning of the conformation of expanded porphyrins using conceptual DFT descriptors and non-covalent index]]'' | ||
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12:00-12:30 Mónica Calatayud | 12:00-12:30 Mónica Calatayud | ||
''[[Abstract_pool_for_the_NCI_workshop#Monica Calatayud|TBC]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Monica Calatayud|TBC]]'' | ||
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12:30-14:30 '''<font color="green">LUNCH</font>''' | 12:30-14:30 '''<font color="green">LUNCH</font>''' | ||
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14:30-16:00 VISITS | 14:30-16:00 VISITS | ||
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''Chairperson:'' | ''Chairperson:'' | ||
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'' [[Abstract_pool_for_the_NCI_workshop#Paul Popelier|Quantum Chemical Topology: on Bonds and Force Fields]]'' | '' [[Abstract_pool_for_the_NCI_workshop#Paul Popelier|Quantum Chemical Topology: on Bonds and Force Fields]]'' | ||
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17:00-17:30 Hélène Gerard | 17:00-17:30 Hélène Gerard | ||
''[[Abstract_pool_for_the_NCI_workshop#Hélène GERARD|Interactions within heterobimetallic complexes]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Hélène GERARD|Interactions within heterobimetallic complexes]]'' | ||
| + | |||
17:30-18:00 Robin Chaudret | 17:30-18:00 Robin Chaudret | ||
''[[Abstract_pool_for_the_NCI_workshop#Robin_Chaudret.2C_Natacha_Gillet.2C_Pan_Wu.2C_Julia_Contreras-Garcia.2C_Jean-Philip_Piquemal.2C_Weitao_Yang|Non covalent interaction within reactive and dynamic systems : a presentation of ELF/NCI and aNCI ]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Robin_Chaudret.2C_Natacha_Gillet.2C_Pan_Wu.2C_Julia_Contreras-Garcia.2C_Jean-Philip_Piquemal.2C_Weitao_Yang|Non covalent interaction within reactive and dynamic systems : a presentation of ELF/NCI and aNCI ]]'' | ||
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18:00-18:30 Arturo Espinosa | 18:00-18:30 Arturo Espinosa | ||
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''[[Abstract_pool_for_the_NCI_workshop#Arturo Espinosa|Intra- and intermolecular NCIs balance in biscarbazole-trisurea (BC3U) receptors and their pyrophosphate complexes]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Arturo Espinosa|Intra- and intermolecular NCIs balance in biscarbazole-trisurea (BC3U) receptors and their pyrophosphate complexes]]'' | ||
| − | 20:00 DINNER | + | |
| + | 20:00 <font color="green">DINNER</font> | ||
| + | |||
<big>'''Friday 28<sup>th</sup>'''</big> | <big>'''Friday 28<sup>th</sup>'''</big> | ||
| + | |||
''Chairperson:'' | ''Chairperson:'' | ||
| − | |||
'''9:30-10:30 Weitao Yang''' | '''9:30-10:30 Weitao Yang''' | ||
''[[Abstract_pool_for_the_NCI_workshop#Weitao Yang|TBA]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Weitao Yang|TBA]]'' | ||
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10:30-11:00 '''<font color="green">BREAK</font>''' | 10:30-11:00 '''<font color="green">BREAK</font>''' | ||
| + | |||
11:00-11:30 Vincent Tognetti | 11:00-11:30 Vincent Tognetti | ||
[[Abstract_pool_for_the_NCI_workshop#Vincent Tognetti and Laurent Joubert|QTAIM/DFT descriptors for the description of “weak” interactions]] | [[Abstract_pool_for_the_NCI_workshop#Vincent Tognetti and Laurent Joubert|QTAIM/DFT descriptors for the description of “weak” interactions]] | ||
| + | |||
11:30-12:00 Verònica Postils | 11:30-12:00 Verònica Postils | ||
[[Abstract_pool_for_the_NCI_workshop#Ver.C3.B2nica_Postils.2C_Eduard_Matito.2C_Marc_Garcia-Borr.C3.A0s.2C_Miquel_Sol.C3.A0_and_Josep_M._Luis|Characterization and Identification of Electrides]] | [[Abstract_pool_for_the_NCI_workshop#Ver.C3.B2nica_Postils.2C_Eduard_Matito.2C_Marc_Garcia-Borr.C3.A0s.2C_Miquel_Sol.C3.A0_and_Josep_M._Luis|Characterization and Identification of Electrides]] | ||
| + | |||
12:00-12:30 Piotr de Silva | 12:00-12:30 Piotr de Silva | ||
[[Abstract_pool_for_the_NCI_workshop#Piotr_de_Silvaa.2Cb.2C_Jacek_Korchowieca.2C_Tomasz_A._Wesolowskib|Probing Aromaticity and Non-Covalent Interactions with Single Exponential Decay Detector (SEDD)]] | [[Abstract_pool_for_the_NCI_workshop#Piotr_de_Silvaa.2Cb.2C_Jacek_Korchowieca.2C_Tomasz_A._Wesolowskib|Probing Aromaticity and Non-Covalent Interactions with Single Exponential Decay Detector (SEDD)]] | ||
| + | |||
12:30-14:30 '''<font color="green">LUNCH</font>''' | 12:30-14:30 '''<font color="green">LUNCH</font>''' | ||
| + | |||
''Chairperson:'' | ''Chairperson:'' | ||
| − | |||
'''14:30-15:30 Slawomir J. Grabowski''' | '''14:30-15:30 Slawomir J. Grabowski''' | ||
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15:30-16:00 '''<font color="green">BREAK</font>''' | 15:30-16:00 '''<font color="green">BREAK</font>''' | ||
| + | |||
16:00-16:30 Kasper Mackeprang | 16:00-16:30 Kasper Mackeprang | ||
''[[Abstract_pool_for_the_NCI_workshop#Kasper_Mackeprang|Weak intramolecular OH···π hydrogen bonding in methallyl and allyl carbinol]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Kasper_Mackeprang|Weak intramolecular OH···π hydrogen bonding in methallyl and allyl carbinol]]'' | ||
| + | |||
16:30-17:00 Christine Lepetit | 16:30-17:00 Christine Lepetit | ||
''[[Abstract_pool_for_the_NCI_workshop#Christine_Lepetit.2CaJordi_Poater.2Cb_Miquel_Sol.C3.A0.2CbJulia_Contreras-Garcia.2CcYves_Canac.2CaDavit_Zargarian.2Cd_Remi_Chauvin_a|Theoretical studies of the metal-phenylene interaction in a P(CH)P pincer rhodium(I) complex]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Christine_Lepetit.2CaJordi_Poater.2Cb_Miquel_Sol.C3.A0.2CbJulia_Contreras-Garcia.2CcYves_Canac.2CaDavit_Zargarian.2Cd_Remi_Chauvin_a|Theoretical studies of the metal-phenylene interaction in a P(CH)P pincer rhodium(I) complex]]'' | ||
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'''17:00-17:30 Odile Eisenstein''' | '''17:00-17:30 Odile Eisenstein''' | ||
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''[[Abstract_pool_for_the_NCI_workshop#Odile Eisenstein|TBA]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Odile Eisenstein|TBA]]'' | ||
| − | 17:30-18:00 DISCUSSION | + | |
| + | 17:30-18:00 <font color="orange">DISCUSSION</font> | ||
| + | |||
18:00-18:30 CLOSING | 18:00-18:30 CLOSING | ||
Version du 31 mai 2013 à 10:37
<<< Topological Approaches to Intermolecular Interactions workshop main page
| Tuesday 25th | Wednesday 26th | Thursday 27th | Friday 28th | |
| 8:30-9:00 | Opening | Coffee | Coffee | |
| 09:00-10:00 | ||||
| 10:00-10:30 | BREAK | BREAK | BREAK | |
| 10:30-11:00 | Training | |||
| 11:00-11:30 | Training | |||
| 11:30-12:00 | Training | |||
| 12:00-14:00 |
LUNCH |
LUNCH |
LUNCH | |
| 14:00-15:00 | Training | |||
| 15:00-15:30 | BREAK | VISITS | BREAK | |
| 15:30-16:00 | Training |
VISITS |
||
| 16:00-16:30 | Training |
VISITS |
||
| 16:30-17:00 | Training | |||
| 17:00-17:30 | Training | BREAK | Discussion | |
| 17:30-18:00 | Training | Closing | ||
| 18:00-18:30 | Training | |||
| 18:30-19:00 | Training | |||
| 19:00-20:00 |
Discussion |
|||
| 20:00 |
Dinner |
>big>Detailed Program
Wednesday 26th
Chairperson:
9:30-10:30 Frank de Proft
10:30-11:00 BREAK
11:00-11:30 Alberto Otero-de-la-Roza
Exchange and correlation effects on non-covalent interactions
11:30-12:00 Gabriele Saleh
12:00-12:30 Eduard Matito
Multicenter Bond Index: a versatile tool to characterize electron delocalization and aromaticity
12:30-14:30 LUNCH
Chairperson:
14:30-15:30 Ángel Martín Pendás
15:30-16:00 BREAK
16:00-16:30 Sílvia Simon
Delocalization Indices for Non-Covalent Interaction
16:30-17:00 Ferran Feixas
17:00-17:30 Piotr Kasprzycki
17:30-18:00 DISCUSSION
18:00-20:00 POSTER SESSION
Thursday 27th
Chairperson:
9:30-10:30 Manuel Yáñez
Playing around with Beryllium Bonds
10:30-11:00 BREAK
11:00-11:30 Marc Garcia-Borràs
11:30-12:00 Mercedes Alonso
12:00-12:30 Mónica Calatayud
12:30-14:30 LUNCH
14:30-16:00 VISITS
Chairperson:
16:00-17:00 Paul Popelier
Quantum Chemical Topology: on Bonds and Force Fields
17:00-17:30 Hélène Gerard
Interactions within heterobimetallic complexes
17:30-18:00 Robin Chaudret
Non covalent interaction within reactive and dynamic systems : a presentation of ELF/NCI and aNCI
18:00-18:30 Arturo Espinosa
20:00 DINNER
Friday 28th
Chairperson:
9:30-10:30 Weitao Yang
10:30-11:00 BREAK
11:00-11:30 Vincent Tognetti
QTAIM/DFT descriptors for the description of “weak” interactions
11:30-12:00 Verònica Postils
Characterization and Identification of Electrides
12:00-12:30 Piotr de Silva
Probing Aromaticity and Non-Covalent Interactions with Single Exponential Decay Detector (SEDD)
12:30-14:30 LUNCH
Chairperson:
14:30-15:30 Slawomir J. Grabowski
Non-covalent interactions: characteristics and mechanisms of formation - the topological approach
15:30-16:00 BREAK
16:00-16:30 Kasper Mackeprang
Weak intramolecular OH···π hydrogen bonding in methallyl and allyl carbinol
16:30-17:00 Christine Lepetit
Theoretical studies of the metal-phenylene interaction in a P(CH)P pincer rhodium(I) complex
17:00-17:30 Odile Eisenstein
17:30-18:00 DISCUSSION
18:00-18:30 CLOSING
<<< Topological Approaches to Intermolecular Interactions workshop main page