Différences entre les versions de « Program final NCI workshop »
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<font color="red">''Chairperson: Jean Philip Piquemal''</font> | <font color="red">''Chairperson: Jean Philip Piquemal''</font> | ||
− | '''9:30-10:30 Frank de Proft''' | + | '''9:30-10:30 Frank de Proft''' [[Media:F._De_Proft.pdf|Download Presentation]] |
''[[Abstract_pool_for_the_NCI_workshop#Frank De Proft|Combined use of DFT based Reactivity Indices and the Non-covalent Index in the Study of Intermolecular Interactions]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Frank De Proft|Combined use of DFT based Reactivity Indices and the Non-covalent Index in the Study of Intermolecular Interactions]]'' | ||
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− | 11:00-11:30 Piotr de Silva | + | 11:00-11:30 Piotr de Silva [[Media:deSilva.pdf|Download Presentation]] |
''[[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)]]'' | ||
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− | 12:00-12:30 Eduard Matito | + | 12:00-12:30 Eduard Matito [[Media:matito.pdf|Download Presentation]] |
''[[Abstract_pool_for_the_NCI_workshop#Eduard_Matito.2C__Ferran_Feixas.2C_Juan_M._Barroso.2C_Miquel_Sol.C3.A0_and_Jesus_M._Ugalde|Multicenter Bond Index: a versatile tool to characterize electron delocalization and aromaticity]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Eduard_Matito.2C__Ferran_Feixas.2C_Juan_M._Barroso.2C_Miquel_Sol.C3.A0_and_Jesus_M._Ugalde|Multicenter Bond Index: a versatile tool to characterize electron delocalization and aromaticity]]'' |
Version du 4 juillet 2013 à 13:27
<<< Topological Approaches to Intermolecular Interactions workshop main page
Detailed Program
Wednesday 26th
Chairperson: Jean Philip Piquemal
9:30-10:30 Frank de Proft Download Presentation
10:30-11:00 BREAK
11:00-11:30 Piotr de Silva Download Presentation
Probing Aromaticity and Non-Covalent Interactions with Single Exponential Decay Detector (SEDD)
11:30-12:00 Gabriele Saleh
12:00-12:30 Eduard Matito Download Presentation
Multicenter Bond Index: a versatile tool to characterize electron delocalization and aromaticity
12:30-14:30 LUNCH
Chairperson: Eduard Matito
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 Kati Finzel
Indicators based on electron density inhomogeneity
18:00-18:30 Dylan Jayatilaka
Some thoughts about efficient implementation of accurate intermolecular interaction energies
18:30-19:00 DISCUSSION Questions discussed (PDF)
Discussion leader: Andreas Savin
19:00-20:30 POSTER SESSION
Thursday 27th
Chairperson: Peter Reinhardt
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
Reactivity indices and bonding in V2O5 based materials
12:30-14:30 LUNCH
14:30-16:00 VISITS
Chairperson: Odile Eisenstein
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: Robin Chaudret
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 Alberto Otero-de-la-Roza
Exchange and correlation effects on non-covalent interactions
12:30-14:30 LUNCH
Chairperson: Henry Chermette
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 Benoit de Courcy
16:30-17:00 Kasper Mackeprang
Weak intramolecular OH···π hydrogen bonding in methallyl and allyl carbinol
17:00-17:30 Christine Lepetit
Theoretical studies of the metal-phenylene interaction in a P(CH)P pincer rhodium(I) complex
17:30-18:00 Odile Eisenstein
18:00-18:30 DISCUSSION Discussed items (PDF)
Discussion leader: Erin Johnson
18:30-19:00 CLOSING
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