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'''<big><big><big>Detailed Program</big></big></big>'''
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[[File:pdf.png]]  [[Media:NCIprogram.pdf|Download Program]]
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<big>'''Wednesday 26<sup>th</sup>'''</big>
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<font color="red">''Chairperson: Jean Philip Piquemal''</font>
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'''9:30-10:30 Frank de Proft'''  [[File:pdf.png]][[Media:F._De_Proft.pdf|Slides]]‎
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''[[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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10:30-11:00 '''<font color="green">BREAK</font>'''
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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#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  [[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]]''
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12:00-12:30 Eduard Matito  [[File:pdf.png]][[Media:matito.pdf|Slides]]‎
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 +
''[[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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12:30-14:30 '''<font color="green">LUNCH</font>'''
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<font color="red">''Chairperson: Eduard Matito''</font>
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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]]''
 +
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15:30-16:00 '''<font color="green">BREAK</font>'''
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16:00-16:30 Sílvia Simon  [[File:pdf.png]][[Media:SSimon.pdf|Slides]]‎
 +
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''[[Abstract_pool_for_the_NCI_workshop#Sílvia Simon, Laia Guillaumes|Delocalization Indices for Non-Covalent Interaction]]''
 +
 +
 +
16:30-17:00 Ferran Feixas
 +
 +
''[[Abstract_pool_for_the_NCI_workshop#Ferran Feixas, Steffan Lindert, Meekyum Kim, William Sinko, J. Andrew McCammon|The role of cis-prenyl diphosphate synthases in bacterial cell-wall biosynthesis: non-covalent interactions and its implications for drug discovery]]''
 +
 +
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17:00-17:30 Piotr Kasprzycki  [[File:pdf.png]][[Media:Kasprzycki.pdf|Slides]]‎
 +
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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]]''
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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]] ''
 +
 +
 +
18:00-18:30 Dylan Jayatilaka
 +
 +
''[[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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<big>'''Thursday 27<sup>th</sup>'''</big>
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<font color="red">''Chairperson: Peter Reinhardt''</font>
  
 +
'''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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{| border="5" width=65% |
 
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!
 
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||<font color="blue">'''Tuesday 25th''' </font>
 
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||<font color="blue">'''Wednesday 26th''' </font>
 
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||<font color="blue">'''Thursday 27th''' </font>
 
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||<font color="blue">'''Friday 28th''' </font>
 
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|-
 
  
 +
10:30-11:00 '''<font color="green">BREAK</font>'''
  
−
! '''<font color="red">8:30-9:00</font>'''
 
−
||
 
−
|| '''<font color="red">Opening</font>''' 
 
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||
 
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||
 
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|-
 
  
 +
11:00-11:30 Marc Garcia-Borràs
  
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! '''09:00-10:00'''||
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''[[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.]]''
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||
 
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''' [[Abstract_pool_for_the_NCI_workshop#Paul Popelier|Paul Popelier]]'''
 
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||
 
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'''[[Abstract_pool_for_the_NCI_workshop#Frank De Proft|Frank De Proft]]'''
 
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||
 
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'''[[Abstract_pool_for_the_NCI_workshop#Weitao Yang|Weitao Yang]]'''
 
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|-
 
  
  
−
! '''10:00-10:30'''||
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11:30-12:00 Mercedes Alonso  [[File:pdf.png]][[Media:MAlonso.pdf|Slides]]‎
−
| '''<font color="green">BREAK</font>''' || '''<font color="green">BREAK</font>''' || '''<font color="green">BREAK</font>'''
 
−
|-
 
  
 +
''[[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]]''
  
−
! '''10:30-11:00'''||Training
 
−
| 
 
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[[Abstract_pool_for_the_NCI_workshop#Alberto Otero-de-la-Roza and Erin Johnson|Alberto Otero-de-la-Roza]]
 
−
||
 
−
[[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|Marc Garcia-Borras]]
 
−
||
 
−
[[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|Robin Chaudret]]
 
−
|-
 
  
−
! '''11:00-11:30'''||Training
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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#Gabriele_Saleh.2C_Carlo_Gatti.2C_Leonardo_Lo_Presti|Gabriele Saleh]]
 
−
||
 
−
[[Abstract_pool_for_the_NCI_workshop#Mercedes Alonso, Paul Geerlings and Frank De Proft|Mercedes Alonso]]
 
−
||
 
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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|Veronica Postils]]
 
−
|-
 
  
−
! '''11:30-12:00'''||Training
+
''[[Abstract_pool_for_the_NCI_workshop#Monica Calatayud|Reactivity indices and bonding in V2O5 based materials]]''
−
| 
 
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[[Abstract_pool_for_the_NCI_workshop#Mauro Causà|Mauro Causà]]
 
−
||
 
−
Monica Calatayud
 
−
||
 
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[[Abstract_pool_for_the_NCI_workshop#Piotr_de_Silvaa.2Cb.2C_Jacek_Korchowieca.2C_Tomasz_A._Wesolowskib|Piotr de Silva]]
 
−
|-
 
  
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! 12:00-14:00||
 
−
|
 
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'''<font color="green">LUNCH</font>'''
 
−
||
 
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'''<font color="green">LUNCH</font>'''
 
−
||
 
−
'''<font color="green">LUNCH</font>'''
 
−
|-
 
  
 +
12:30-14:30 '''<font color="green">LUNCH</font>'''
  
−
! 14:00-15:00 ||Training
 
−
||
 
−
'''[[Abstract_pool_for_the_NCI_workshop#A. Martín Pendás|Angel Martin Pendas]]'''
 
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||
 
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'''[[Abstract_pool_for_the_NCI_workshop#Manuel_Y.C3.A1.C3.B1ez|Manuel Yanez]]'''
 
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||
 
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'''[[Abstract_pool_for_the_NCI_workshop#Slawomir J. Grabowski|Slawomir J. Grabowski]]'''
 
−
|-
 
  
−
! '''15:00-15:30'''||
+
14:30-16:00 VISITS
−
| '''<font color="green">BREAK</font>''' || '''<font color="green">BREAK</font>''' || '''<font color="green">BREAK</font>'''
 
−
|-
 
  
  
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! '''15:30-16:00'''|| Training
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<font color="red">''Chairperson: Odile Eisenstein''</font>
−
| 
 
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[[Abstract_pool_for_the_NCI_workshop#Sílvia Simon, Laia Guillaumes|Sílvia Simon]]
 
−
||
 
−
[[Abstract_pool_for_the_NCI_workshop#Odile Eisenstein|Odile Eisenstein]]
 
−
||
 
−
[[Abstract_pool_for_the_NCI_workshop#Vincent Tognetti and Laurent Joubert|Vincent Tognetti]]
 
−
|-
 
  
−
! '''16:00-16:30'''|| Training
+
'''16:00-17:00 Paul Popelier'''
−
| 
 
−
[[Abstract_pool_for_the_NCI_workshop#Ferran Feixas, Steffan Lindert, Meekyum Kim, William Sinko, J. Andrew McCammon|Ferran Feixas]]
 
−
||
 
−
[[Abstract_pool_for_the_NCI_workshop#Hélène GERARD|Hélène Gerard]]
 
−
||
 
−
[[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|Christine Lepetit]]
 
−
|-
 
  
−
! '''16:30-17:00'''|| Training
+
''[[Abstract_pool_for_the_NCI_workshop#Paul Popelier|Quantum Chemical Topology: on Bonds and Force Fields]]''
−
| 
 
−
[[Abstract_pool_for_the_NCI_workshop#Eduard_Matito.2C__Ferran_Feixas.2C_Juan_M._Barroso.2C_Miquel_Sol.C3.A0_and_Jesus_M._Ugalde|Eduard Matito]]
 
−
||
 
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[[Abstract_pool_for_the_NCI_workshop#Arturo Espinosa|Arturo Espinosa]]
 
−
||
 
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[[Abstract_pool_for_the_NCI_workshop#Kasper_Mackeprang|Kasper Mackeprang]]
 
−
|-
 
  
−
! '''17:00-18:00'''||Training
 
−
| 
 
−
<font color="orange">Poster Session</font>
 
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||
 
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Discussion
 
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||
 
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Discussion
 
−
|-
 
  
 +
17:00-17:30 Hélène Gerard
  
−
! '''18:00-19:00'''||Training
+
''[[Abstract_pool_for_the_NCI_workshop#Hélène GERARD|Interactions within heterobimetallic complexes]]''
−
| 
 
−
<font color="orange">Poster Session</font>
 
−
||
 
  
−
||
 
  
−
|-
+
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 ]]''
  
−
! '''19:00-20:00'''
 
−
| 
 
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||
 
  
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||
+
18:00-18:30 Arturo Espinosa
−
<font color="red">Dinner</font>
 
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||
 
  
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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]]''
  
  
 +
20:00 <font color="green">DINNER</font>
  
−
|}
 
  
  
−
</center>
+
<big>'''Friday 28<sup>th</sup>'''</big>
 +
 
 +
 
 +
<font color="red">''Chairperson: Robin Chaudret''</font>
 +
 
 +
'''9:30-10:30 Weitao Yang'''
 +
 
 +
''[[Abstract_pool_for_the_NCI_workshop#Weitao Yang|Non-Covalent Interaction Analysis in Fluctuating Environments and Exchange-Correlation Energies from Response Properties]]''
 +
 
 +
 
 +
10:30-11:00 '''<font color="green">BREAK</font>'''
 +
 
 +
 
 +
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]]''
 +
 
 +
 
 +
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]]''
 +
 
 +
 
 +
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]]''
 +
 
 +
 
 +
12:30-14:30 '''<font color="green">LUNCH</font>'''
 +
 
 +
 
 +
<font color="red">''Chairperson: Henry Chermette''</font>
 +
 
 +
'''14:30-15:30 Slawomir J. Grabowski'''
 +
 
 +
''[[Abstract_pool_for_the_NCI_workshop#Slawomir J. Grabowski|Non-covalent interactions: characteristics and mechanisms of formation - the topological approach]]''
 +
 
 +
 
 +
15:30-16:00 '''<font color="green">BREAK</font>'''
 +
 
 +
 
 +
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 [[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]]''
 +
 
 +
 
 +
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]]''
 +
 
 +
 
 +
'''17:30-18:00 Odile Eisenstein'''
 +
 
 +
''[[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> ''[[Media:Discussion_Johnson.pdf|Discussed items (PDF)]]''
 +
 
 +
<font color="orange">''Discussion leader: Erin Johnson</font>  
 +
 
 +
 
 +
18:30-19:00 CLOSING
 +
 
 +
 
  
−
<br>
 
 
----
 
----
  
 
[[Topological_Approaches_to_Intermolecular_Interactions|<<< Topological Approaches to Intermolecular Interactions workshop main page]]
 
[[Topological_Approaches_to_Intermolecular_Interactions|<<< Topological Approaches to Intermolecular Interactions workshop main page]]

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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