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! '''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]]
 
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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|Marc Garcia-Borras]]
 
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[[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]]
 
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[[Abstract_pool_for_the_NCI_workshop#Gabriele_Saleh.2C_Carlo_Gatti.2C_Leonardo_Lo_Presti|Gabriele Saleh]]
 
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[[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]]
 
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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|Eduard Matito]]
 
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[[Abstract_pool_for_the_NCI_workshop#Monica Calatayud|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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'''[[Abstract_pool_for_the_NCI_workshop#A. Martín Pendás|Angel Martin Pendas]]'''
 
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'''[[Abstract_pool_for_the_NCI_workshop#Manuel_Y.C3.A1.C3.B1ez|Manuel Yanez]]'''
 
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'''[[Abstract_pool_for_the_NCI_workshop#Slawomir J. Grabowski|Slawomir J. Grabowski]]'''
 
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[[Abstract_pool_for_the_NCI_workshop#Sílvia Simon, Laia Guillaumes|Sílvia Simon]]
 
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[[Abstract_pool_for_the_NCI_workshop#Vincent Tognetti and Laurent Joubert|Vincent Tognetti]]
 
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[[Abstract_pool_for_the_NCI_workshop#Ferran Feixas, Steffan Lindert, Meekyum Kim, William Sinko, J. Andrew McCammon|Ferran Feixas]]
 
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[[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]]
 
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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|Piotr Kasprzycki]]
 
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[[Abstract_pool_for_the_NCI_workshop#Kasper_Mackeprang|Kasper Mackeprang]]
 
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'''[[Abstract_pool_for_the_NCI_workshop#Odile Eisenstein|Odile Eisenstein]]'''
 
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! '''18:00-18:30'''||Training
 
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[[Abstract_pool_for_the_NCI_workshop#Hélène GERARD|Hélène Gerard]]
 
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! '''18:30-19:00'''||Training
 
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[[Abstract_pool_for_the_NCI_workshop#Arturo Espinosa|Arturo Espinosa]]
 
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{{File-DL|NCIprogram.pdf|pdf}}
 
{{File-DL|NCIprogram.pdf|pdf}}
  
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[[Media:NCIprogram.pdf]]
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[[Media:NCIprogram.pdf|Download PDF]]
  
 
[[File:NCIprogram.pdf]]
 
[[File:NCIprogram.pdf]]

Version du 31 mai 2013 à 11:00

<<< Topological Approaches to Intermolecular Interactions workshop main page




Detailed Program

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Modèle:File-DL

Download PDF

Fichier:NCIprogram.pdf


Wednesday 26th


Chairperson:

9:30-10:30 Frank de Proft

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 Alberto Otero-de-la-Roza

Exchange and correlation effects on non-covalent interactions


11:30-12:00 Gabriele Saleh

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


12:00-12:30 Eduard Matito

Multicenter Bond Index: a versatile tool to characterize electron delocalization and aromaticity


12:30-14:30 LUNCH


Chairperson:

14:30-15:30 Ángel Martín Pendás

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

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

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


17:30-18:00 DISCUSSION


18:00-20:00 POSTER SESSION


Thursday 27th


Chairperson:

9:30-10:30 Manuel Yáñez

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

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


12:00-12:30 Mónica Calatayud

TBC


12:30-14:30 LUNCH


14:30-16:00 VISITS


Chairperson:

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

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


20:00 DINNER


Friday 28th


Chairperson:

9:30-10:30 Weitao Yang

TBA


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 Piotr de Silva

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


12:30-14:30 LUNCH


Chairperson:

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 Kasper Mackeprang

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


16:30-17:00 Christine Lepetit

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


17:00-17:30 Odile Eisenstein

TBA


17:30-18:00 DISCUSSION


18:00-18:30 CLOSING


<<< Topological Approaches to Intermolecular Interactions workshop main page

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