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[[File:pdf.png]][[Media:NCIprogram.pdf|Download PDF]]
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[[File:pdf.png]] [[Media:NCIprogram.pdf|Download Program]]
  
  
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''Chairperson:''
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<font color="red">''Chairperson: Jean Philip Piquemal''</font>
  
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'''9:30-10:30 Frank de Proft'''
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'''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 Alberto Otero-de-la-Roza
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11:00-11:30 Piotr de Silva  [[File:pdf.png]][[Media:deSilva.pdf|Slides]]‎
  
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''[[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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''[[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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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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12:00-12:30 Eduard Matito
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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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''Chairperson:''
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<font color="red">''Chairperson: Eduard Matito''</font>
  
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'''14:30-15:30 Ángel Martín Pendás'''
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'''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
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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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17:00-17:30 Piotr Kasprzycki
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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]]''
  
  
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17:30-18:00 <font color="orange">DISCUSSION</font>
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17:30-18:00 Kati Finzel  [[File:pdf.png]][[Media:Kati-Finzel.pdf|Slides]]‎
  
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''[[Abstract_pool_for_the_NCI_workshop#Kati_Finzel|Indicators based on electron density inhomogeneity]] ''
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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>
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19:00-20:30 <font color="orange">POSTER SESSION</font>
  
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18:00-20:00 <font color="orange">POSTER SESSION</font>
 
  
  
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''Chairperson:''
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<font color="red">''Chairperson: Peter Reinhardt''</font>
  
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'''9:30-10:30 Manuel Yáñez'''
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'''9:30-10:30 Manuel Yáñez''' [[File:pdf.png]][[Media:Yanez_talk.pdf|Slides]]‎
  
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''[[Abstract_pool_for_the_NCI_workshop#Manuel_Y.C3.A1.C3.B1ez|Playing around with Beryllium Bonds]]''
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''[[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]]‎
  
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''[[Abstract_pool_for_the_NCI_workshop#Monica Calatayud|TBC]]''
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''[[Abstract_pool_for_the_NCI_workshop#Monica Calatayud|Reactivity indices and bonding in V2O5 based materials]]''
  
  
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''Chairperson:''
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<font color="red">''Chairperson: Odile Eisenstein''</font>
  
 
'''16:00-17:00 Paul Popelier'''
 
'''16:00-17:00 Paul Popelier'''
  
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'' [[Abstract_pool_for_the_NCI_workshop#Paul Popelier|Quantum Chemical Topology: on Bonds and Force Fields]]''
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''[[Abstract_pool_for_the_NCI_workshop#Paul Popelier|Quantum Chemical Topology: on Bonds and Force Fields]]''
  
  
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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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''Chairperson:''
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<font color="red">''Chairperson: Robin Chaudret''</font>
  
 
'''9:30-10:30 Weitao Yang'''
 
'''9:30-10:30 Weitao Yang'''
  
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''[[Abstract_pool_for_the_NCI_workshop#Weitao Yang|TBA]]''
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''[[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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11:00-11:30 Vincent Tognetti
 
11:00-11:30 Vincent Tognetti
  
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[[Abstract_pool_for_the_NCI_workshop#Vincent Tognetti and Laurent Joubert|QTAIM/DFT descriptors for the description of “weak” interactions]]
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''[[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
  
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[[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]]
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''[[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]]''
  
  
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12:00-12:30 Piotr de Silva
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12:00-12:30 Alberto Otero-de-la-Roza  [[File:pdf.png]][[Media:Otero-de-la-Roza.pdf|Slides]]‎
  
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[[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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''[[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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''Chairperson:''
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<font color="red">''Chairperson: Henry Chermette''</font>
  
 
'''14:30-15:30 Slawomir J. Grabowski'''
 
'''14:30-15:30 Slawomir J. Grabowski'''
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16:00-16:30 Kasper Mackeprang
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16:00-16:30 Benoit de Courcy  [[File:pdf.png]][[Media:BdeCourcy.pdf|Slides]]‎
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''[[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 [[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]]''
  
  
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16:30-17:00 Christine Lepetit
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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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'''17:00-17:30 Odile Eisenstein'''
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'''17:30-18:00 Odile Eisenstein'''
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''[[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]]''
  
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''[[Abstract_pool_for_the_NCI_workshop#Odile Eisenstein|TBA]]''
 
  
 +
18:00-18:30 <font color="orange">DISCUSSION</font> ''[[Media:Discussion_Johnson.pdf|Discussed items (PDF)]]''
  
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17:30-18:00 <font color="orange">DISCUSSION</font>
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<font color="orange">''Discussion leader: Erin Johnson</font>  
  
  
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18:00-18:30 CLOSING
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18:30-19:00 CLOSING
  
  

Dernière version du 4 juillet 2013 à 19:24

<<< Topological Approaches to Intermolecular Interactions workshop main page

Image3.png



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


<<< Topological Approaches to Intermolecular Interactions workshop main page

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