Différences entre les versions de « Program final NCI workshop »

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 [[Topological_Approaches_to_Intermolecular_Interactions|<<< Topological Approaches to Intermolecular Interactions workshop main page]]
+<center>
+[[File:Image3.png]]
+</center>
+-------------------------
+'''<big><big><big>Detailed Program</big></big></big>'''
+[[File:pdf.png]]  [[Media:NCIprogram.pdf|Download Program]]
+<big>'''Wednesday 26<sup>th</sup>'''</big>
+<font color="red">''Chairperson: Jean Philip Piquemal''</font>
+'''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]]''
+:30-11:00 '''<font color="green">BREAK</font>'''
+: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)]]''
+: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]]''
+: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]]''
+:30-14:30 '''<font color="green">LUNCH</font>'''
+<font color="red">''Chairperson: Eduard Matito''</font>
+'''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]]''
+:30-16:00 '''<font color="green">BREAK</font>'''
+: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]]''
+: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]]''
+: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]]''
+: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]] ''
+:00-18:30 Dylan Jayatilaka
+''[[Abstract_pool_for_the_NCI_workshop#Dylan_Jayatilaka|Some thoughts about efficient implementation of accurate intermolecular interaction energies]]''
+:30-19:00 <font color="orange">DISCUSSION</font> ''[[Media:Questions_Savin.pdf|Questions discussed (PDF)]]''
+<font color="orange">''Discussion leader: Andreas Savin</font>
+:00-20:30 <font color="orange">POSTER SESSION</font>
+<big>'''Thursday 27<sup>th</sup>'''</big>
+<font color="red">''Chairperson: Peter Reinhardt''</font>
+'''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]]''
+:30-11:00 '''<font color="green">BREAK</font>'''
+:00-11:30 Marc Garcia-Borràs
+''[[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.]]''
+: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]]''
+: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]]''
+:30-14:30 '''<font color="green">LUNCH</font>'''
+:30-16:00 VISITS
-{| border="5" width=65% |
+<font color="red">''Chairperson: Odile Eisenstein''</font>
-!
-||<font color="blue">'''Tuesday 25th''' </font>
-||<font color="blue">'''Wednesday 26th''' </font>
-||<font color="blue">'''Thursday 27th''' </font>
-||<font color="blue">'''Friday 28th''' </font>
-|-
+'''16:00-17:00 Paul Popelier'''
-! '''<font color="red">8:30-9:00</font>'''
+''[[Abstract_pool_for_the_NCI_workshop#Paul Popelier|Quantum Chemical Topology: on Bonds and Force Fields]]''
-||
-|| '''<font color="red">Opening</font>'''
-||
-||
-|-
-! '''09:00-10:00'''||
+:00-17:30 Hélène Gerard
-||
-''' [[Abstract_pool_for_the_NCI_workshop#Paul Popelier|Paul Popelier]]'''
-||
-'''[[Abstract_pool_for_the_NCI_workshop#Frank de Proft|Frank de Proft]]'''
-||
-'''[[Abstract_pool_for_the_NCI_workshop#Weitao Yang|Weitao Yang]]'''
-|-
+''[[Abstract_pool_for_the_NCI_workshop#Hélène GERARD|Interactions within heterobimetallic complexes]]''
-! '''10:00-10:30'''||
-| '''<font color="green">BREAK</font>''' || '''<font color="green">BREAK</font>''' || '''<font color="green">BREAK</font>'''
-|-
+:30-18:00 Robin Chaudret [[File:pdf.png]][[Media:RChaudret.pdf|Slides]]‎
-! '''10:30-12:00'''||
+''[[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 ]]''
-|
-Oral contributions
-||
-Oral contributions
-||
-Oral contributions
-|-
-! 12:30-14:00||
+:00-18:30 Arturo Espinosa
-|
-[[Practical_informations_for_the_VB_workshop#Other_lunchs_and_diners|'''<font color="green">Lunch</font>''']]
-||
-[[Practical_informations_for_the_VB_workshop#Other_lunchs_and_diners|'''<font color="green">Lunch</font>''']]
-||
-[[Practical_informations_for_the_VB_workshop#Other_lunchs_and_diners|'''<font color="green">Lunch</font>''']]
-|-
+''[[Abstract_pool_for_the_NCI_workshop#Arturo Espinosa|Intra- and intermolecular NCIs balance in biscarbazole-trisurea (BC3U) receptors and their pyrophosphate complexes]]''
-! 14:00-15:00 ||
-||
-'''Plenary Lecture'''
-||
-'''Plenary Lecture'''
-||
-'''Plenary Lecture'''
-|-
-! '''15:00-15:30'''||
+:00 <font color="green">DINNER</font>
-| '''<font color="green">BREAK</font>''' || '''<font color="green">BREAK</font>''' || '''<font color="green">BREAK</font>'''
-|-
-! '''15:30-17:00'''|| Training I
-|
-Oral contributions
-||
-Oral contributions
-||
-Oral contributions
-|-
-! '''17:00-18:00'''||Training II
+<big>'''Friday 28<sup>th</sup>'''</big>
-|
-Discussion
-||
-Discussion
-||
-Discussion
-|-
-!
-|
-||
- <font color="orange">Poster Session</font>
-||
- <font color="red">Dinner</font>
-||
-|-
+<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]]''
+:30-11:00 '''<font color="green">BREAK</font>'''
+: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]]''
+: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]]''
+: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]]''
+: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]]''
+:30-16:00 '''<font color="green">BREAK</font>'''
+: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]]''
+: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]]''
+: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]]''
+:00-18:30 <font color="orange">DISCUSSION</font> ''[[Media:Discussion_Johnson.pdf|Discussed items (PDF)]]''
+<font color="orange">''Discussion leader: Erin Johnson</font>
+:30-19:00 CLOSING
-|}
-</center>
-<br>
 ----
 [[Topological_Approaches_to_Intermolecular_Interactions|<<< Topological Approaches to Intermolecular Interactions workshop main page]]

Différences entre les versions de « Program final NCI workshop »

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Différences entre les versions de « Program final NCI workshop »