Différences entre les versions de « Program final NCI workshop »
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| − | [[File:pdf.png]] [[Media:NCIprogram.pdf|Download | + | [[File:pdf.png]] [[Media:NCIprogram.pdf|Download Program]] |
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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''' [[File:pdf.png]][[Media:F._De_Proft.pdf|Slides]] |
''[[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 [[File:pdf.png]][[Media:deSilva.pdf|Slides]] |
''[[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)]]'' | ||
| − | 11:30-12:00 Gabriele Saleh | + | 11:30-12:00 Gabriele Saleh [[File:pdf.png]][[Media:GSaleh.pdf|Slides]] |
''[[Abstract_pool_for_the_NCI_workshop#Gabriele_Saleh.2C_Carlo_Gatti.2C_Leonardo_Lo_Presti|Exploring non-covalent interactions in molecular crystals through the analysis of their experimental electron density distribution]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Gabriele_Saleh.2C_Carlo_Gatti.2C_Leonardo_Lo_Presti|Exploring non-covalent interactions in molecular crystals through the analysis of their experimental electron density distribution]]'' | ||
| − | 12:00-12:30 Eduard Matito | + | 12:00-12:30 Eduard Matito [[File:pdf.png]][[Media:matito.pdf|Slides]] |
''[[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]]'' | ||
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<font color="red">''Chairperson: Eduard Matito''</font> | <font color="red">''Chairperson: Eduard Matito''</font> | ||
| − | '''14:30-15:30 Ángel Martín Pendás''' | + | '''14:30-15:30 Ángel Martín Pendás''' [[File:pdf.png]][[Media:AMPendas.pdf|Slides]] |
''[[Abstract_pool_for_the_NCI_workshop#A. Martín Pendás|Decay rate of delocalization indices: towards a real space image of the insulating or metallic character of a material]]'' | ''[[Abstract_pool_for_the_NCI_workshop#A. Martín Pendás|Decay rate of delocalization indices: towards a real space image of the insulating or metallic character of a material]]'' | ||
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| − | 16:00-16:30 Sílvia Simon | + | 16:00-16:30 Sílvia Simon [[File:pdf.png]][[Media:SSimon.pdf|Slides]] |
''[[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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| − | 17:00-17:30 Piotr Kasprzycki | + | 17:00-17:30 Piotr Kasprzycki [[File:pdf.png]][[Media:Kasprzycki.pdf|Slides]] |
''[[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]]'' | ||
| − | 17:30-18:00 Kati Finzel | + | 17:30-18:00 Kati Finzel [[File:pdf.png]][[Media:Kati-Finzel.pdf|Slides]] |
''[[Abstract_pool_for_the_NCI_workshop#Kati_Finzel|Indicators based on electron density inhomogeneity]] '' | ''[[Abstract_pool_for_the_NCI_workshop#Kati_Finzel|Indicators based on electron density inhomogeneity]] '' | ||
| − | 18:00-18:30 <font color="orange">DISCUSSION</font> | + | 18:00-18:30 Dylan Jayatilaka |
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| + | ''[[Abstract_pool_for_the_NCI_workshop#Dylan_Jayatilaka|Some thoughts about efficient implementation of accurate intermolecular interaction energies]]'' | ||
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| + | 18:30-19:00 <font color="orange">DISCUSSION</font> ''[[Media:Questions_Savin.pdf|Questions discussed (PDF)]]'' | ||
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<font color="orange">''Discussion leader: Andreas Savin</font> | <font color="orange">''Discussion leader: Andreas Savin</font> | ||
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| − | + | 19:00-20:30 <font color="orange">POSTER SESSION</font> | |
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<font color="red">''Chairperson: Peter Reinhardt''</font> | <font color="red">''Chairperson: Peter Reinhardt''</font> | ||
| − | '''9:30-10:30 Manuel Yáñez''' | + | '''9:30-10:30 Manuel Yáñez''' [[File:pdf.png]][[Media:Yanez_talk.pdf|Slides]] |
| − | ''[[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]]'' |
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| − | 11:30-12:00 Mercedes Alonso | + | 11:30-12:00 Mercedes Alonso [[File:pdf.png]][[Media:MAlonso.pdf|Slides]] |
''[[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]]'' | ||
| − | 12:00-12:30 Mónica Calatayud | + | 12:00-12:30 Mónica Calatayud [[File:pdf.png]][[Media:MCalatayud.pdf|Slides]] |
''[[Abstract_pool_for_the_NCI_workshop#Monica Calatayud|Reactivity indices and bonding in V2O5 based materials]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Monica Calatayud|Reactivity indices and bonding in V2O5 based materials]]'' | ||
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| − | 17:30-18:00 Robin Chaudret | + | 17:30-18:00 Robin Chaudret [[File:pdf.png]][[Media:RChaudret.pdf|Slides]] |
''[[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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'''9:30-10:30 Weitao Yang''' | '''9:30-10:30 Weitao Yang''' | ||
| − | ''[[Abstract_pool_for_the_NCI_workshop#Weitao Yang| | + | ''[[Abstract_pool_for_the_NCI_workshop#Weitao Yang|Non-Covalent Interaction Analysis in Fluctuating Environments and Exchange-Correlation Energies from Response Properties]]'' |
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| − | 12:00-12:30 Alberto Otero-de-la-Roza | + | 12:00-12:30 Alberto Otero-de-la-Roza [[File:pdf.png]][[Media:Otero-de-la-Roza.pdf|Slides]] |
''[[Abstract_pool_for_the_NCI_workshop#Alberto Otero-de-la-Roza and Erin Johnson|Exchange and correlation effects on non-covalent interactions]]'' | ''[[Abstract_pool_for_the_NCI_workshop#Alberto Otero-de-la-Roza and Erin Johnson|Exchange and correlation effects on non-covalent interactions]]'' | ||
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| − | 16:00-16:30 Benoit de Courcy | + | 16:00-16:30 Benoit de Courcy [[File:pdf.png]][[Media:BdeCourcy.pdf|Slides]] |
| − | '' | + | ''[[Abstract_pool_for_the_NCI_workshop#Benoit_de_Courcy|Unravelling Non Covalent Interactions within Flexible Biomolecules: from electron density topology to gas phase spectroscopy]]'' |
| − | 16:30-17:00 Kasper Mackeprang | + | 16:30-17:00 Kasper Mackeprang [[File:pdf.png]][[Media:KMackeprang.pdf|Slides]] |
''[[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]]'' | ||
| − | 17:00-17:30 Christine Lepetit | + | 17:00-17:30 Christine Lepetit [[File:pdf.png]][[Media:lepetit.pdf|Slides]] |
''[[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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'''17:30-18:00 Odile Eisenstein''' | '''17:30-18:00 Odile Eisenstein''' | ||
| − | ''[[Abstract_pool_for_the_NCI_workshop# | + | ''[[Abstract_pool_for_the_NCI_workshop#Bertrand_Castro.2Ca_Robin_Chaudret.2Cb_Gino_Ricci.2Cc_Gerhard_Kretzschmar.2Cd_Volker_Kraft.2Cd_Michael_Kurz.2Cd_Kai_Rossen.2Cd_and_Odile_Eisenstein.2Ca|Analysis of weak interactions for asymmetric synthesis: the case of the selective hydrogenation of artemisinic acid by diazene]]'' |
| − | 18:00-18:30 <font color="orange">DISCUSSION</font> | + | 18:00-18:30 <font color="orange">DISCUSSION</font> ''[[Media:Discussion_Johnson.pdf|Discussed items (PDF)]]'' |
| − | <font color="orange">''Discussion leader: Erin Johnson</font> | + | <font color="orange">''Discussion leader: Erin Johnson</font> |
Dernière version du 4 juillet 2013 à 19:24
<<< Topological Approaches to Intermolecular Interactions workshop main page
Detailed Program
Wednesday 26th
Chairperson: Jean Philip Piquemal
9:30-10:30 Frank de Proft 
Slides
10:30-11:00 BREAK
11:00-11:30 Piotr de Silva Slides
Probing Aromaticity and Non-Covalent Interactions with Single Exponential Decay Detector (SEDD)
11:30-12:00 Gabriele Saleh Slides
12:00-12:30 Eduard Matito Slides
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 Slides
15:30-16:00 BREAK
16:00-16:30 Sílvia Simon Slides
Delocalization Indices for Non-Covalent Interaction
16:30-17:00 Ferran Feixas
17:00-17:30 Piotr Kasprzycki Slides
17:30-18:00 Kati Finzel Slides
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 Slides
Playing around with Beryllium Bonds
10:30-11:00 BREAK
11:00-11:30 Marc Garcia-Borràs
11:30-12:00 Mercedes Alonso Slides
12:00-12:30 Mónica Calatayud Slides
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 Slides
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 Slides
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 Slides
16:30-17:00 Kasper Mackeprang Slides
Weak intramolecular OH···π hydrogen bonding in methallyl and allyl carbinol
17:00-17:30 Christine Lepetit Slides
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
<<< Topological Approaches to Intermolecular Interactions workshop main page