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11:30-12:00 Gabriele Saleh
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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]]''
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16:00-16:30 Sílvia Simon
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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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<font color="red">''Chairperson: Peter Reinhardt''</font>
 
<font color="red">''Chairperson: Peter Reinhardt''</font>
  
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'''9:30-10:30 Manuel Yáñez'''  [[File:pdf.png]][[Media:Yanez.pdf|Slides]]‎
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'''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
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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]]''
  
  
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12:00-12:30 Mónica Calatayud  
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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  
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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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16:00-16:30 Benoit de Courcy  [[File:pdf.png]][[Media:deCourcy.pdf|Slides]]‎
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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]]''
 
''[[Abstract_pool_for_the_NCI_workshop#Benoit_de_Courcy|Unravelling Non Covalent Interactions within Flexible Biomolecules: from electron density topology to gas phase spectroscopy]]''
  
  
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16:30-17:00 Kasper Mackeprang
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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]]''

Dernière version du 4 juillet 2013 à 19:24

<<< Topological Approaches to Intermolecular Interactions workshop main page

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Detailed Program


Pdf.png Download Program


Wednesday 26th


Chairperson: Jean Philip Piquemal

9:30-10:30 Frank de Proft Pdf.pngSlides‎

Combined use of DFT based Reactivity Indices and the Non-covalent Index in the Study of Intermolecular Interactions


10:30-11:00 BREAK


11:00-11:30 Piotr de Silva Pdf.pngSlides‎

Probing Aromaticity and Non-Covalent Interactions with Single Exponential Decay Detector (SEDD)


11:30-12:00 Gabriele Saleh Pdf.pngSlides‎

Exploring non-covalent interactions in molecular crystals through the analysis of their experimental electron density distribution


12:00-12:30 Eduard Matito Pdf.pngSlides‎

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 Pdf.pngSlides‎

Decay rate of delocalization indices: towards a real space image of the insulating or metallic character of a material


15:30-16:00 BREAK


16:00-16:30 Sílvia Simon Pdf.pngSlides‎

Delocalization Indices for Non-Covalent Interaction


16:30-17:00 Ferran Feixas

The role of cis-prenyl diphosphate synthases in bacterial cell-wall biosynthesis: non-covalent interactions and its implications for drug discovery


17:00-17:30 Piotr Kasprzycki Pdf.pngSlides‎

The correlation between the proton transfer time and electron density in the inner cavity of porphycenes


17:30-18:00 Kati Finzel Pdf.pngSlides‎

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 Pdf.pngSlides‎

Playing around with Beryllium Bonds


10:30-11:00 BREAK


11:00-11:30 Marc Garcia-Borràs

Intermolecular Dispersion Interaction Effects on the Diels-Alder Endohedral Metallofullerene Monoadduct stabilities. The Cp/Cp*-La@C2v-C82 example.


11:30-12:00 Mercedes Alonso Pdf.pngSlides‎

Fine-tuning of the conformation of expanded porphyrins using conceptual DFT descriptors and non-covalent index


12:00-12:30 Mónica Calatayud Pdf.pngSlides‎

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 Pdf.pngSlides‎

Non covalent interaction within reactive and dynamic systems : a presentation of ELF/NCI and aNCI


18:00-18:30 Arturo Espinosa

Intra- and intermolecular NCIs balance in biscarbazole-trisurea (BC3U) receptors and their pyrophosphate complexes


20:00 DINNER


Friday 28th


Chairperson: Robin Chaudret

9:30-10:30 Weitao Yang

Non-Covalent Interaction Analysis in Fluctuating Environments and Exchange-Correlation Energies from Response Properties


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 Pdf.pngSlides‎

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 Pdf.pngSlides‎

Unravelling Non Covalent Interactions within Flexible Biomolecules: from electron density topology to gas phase spectroscopy


16:30-17:00 Kasper Mackeprang Pdf.pngSlides‎

Weak intramolecular OH···π hydrogen bonding in methallyl and allyl carbinol


17:00-17:30 Christine Lepetit Pdf.pngSlides‎

Theoretical studies of the metal-phenylene interaction in a P(CH)P pincer rhodium(I) complex


17:30-18:00 Odile Eisenstein

Analysis of weak interactions for asymmetric synthesis: the case of the selective hydrogenation of artemisinic acid by diazene


18:00-18:30 DISCUSSION Discussed items (PDF)

Discussion leader: Erin Johnson


18:30-19:00 CLOSING


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