Différences entre les versions de « Program final NCI workshop »

Version du 31 mai 2013 à 10:32

<<< Topological Approaches to Intermolecular Interactions workshop main page

	Tuesday 25th	Wednesday 26th	Thursday 27th	Friday 28th
8:30-9:00		Opening	Coffee	Coffee
09:00-10:00		Paul Popelier	Frank De Proft	Weitao Yang
10:00-10:30		BREAK	BREAK	BREAK
10:30-11:00	Training	Alberto Otero-de-la-Roza	Marc Garcia-Borras	Robin Chaudret
11:00-11:30	Training	Gabriele Saleh	Mercedes Alonso	Veronica Postils
11:30-12:00	Training	Eduard Matito	Monica Calatayud	Piotr de Silva
12:00-14:00		LUNCH	LUNCH	LUNCH
14:00-15:00	Training	Angel Martin Pendas	Manuel Yanez	Slawomir J. Grabowski
15:00-15:30		BREAK	VISITS	BREAK
15:30-16:00	Training	Sílvia Simon	VISITS	Vincent Tognetti
16:00-16:30	Training	Ferran Feixas	VISITS	Christine Lepetit
16:30-17:00	Training	Piotr Kasprzycki	Poster Session	Kasper Mackeprang
17:00-17:30	Training	BREAK	Poster Session	Discussion
17:30-18:00	Training	Odile Eisenstein	Poster Session	Closing
18:00-18:30	Training	Hélène Gerard	Poster Session
18:30-19:00	Training	Arturo Espinosa
19:00-20:00		Discussion
20:00			Dinner

Detailed Program

Wednesday 26^th

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 27^th

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@C_2v-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 28^th

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

@@ Ligne 1 : / Ligne 1 : @@
 [[Topological_Approaches_to_Intermolecular_Interactions|<<< Topological Approaches to Intermolecular Interactions workshop main page]]
-<center>
@@ Ligne 183 : / Ligne 183 : @@
-<br>
+-------------------------
+'''<big><big>Detailed Program</big></big>'''
+<big>'''Wednesday 26<sup>th</sup>'''</big>
+''Chairperson:''
+'''9:30-10:30 Frank de Proft'''
+''[[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 Alberto Otero-de-la-Roza
+''[[Abstract_pool_for_the_NCI_workshop#Alberto Otero-de-la-Roza and Erin Johnson|Exchange and correlation effects on non-covalent interactions]]''
+:30-12:00 Gabriele Saleh
+''[[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
+''[[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>'''
+''Chairperson:''
+'''14:30-15:30 Ángel Martín Pendás'''
+''[[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
+''[[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
+''[[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 DISCUSSION
+:00-20:00 POSTER SESSION
+<big>'''Thursday 27<sup>th</sup>'''</big>
+''Chairperson:''
+'''9:30-10:30 Manuel Yáñez'''
+''[[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
+''[[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
+''[[Abstract_pool_for_the_NCI_workshop#Monica Calatayud|TBC]]''
+:30-14:30 '''<font color="green">LUNCH</font>'''
+:30-16:00 VISITS
+''Chairperson:''
+'''16:00-17:00 Paul Popelier'''
+'' [[Abstract_pool_for_the_NCI_workshop#Paul Popelier|Quantum Chemical Topology: on Bonds and Force Fields]]''
+:00-17:30 Hélène Gerard
+''[[Abstract_pool_for_the_NCI_workshop#Hélène GERARD|Interactions within heterobimetallic complexes]]''
+:30-18:00 Robin Chaudret
+''[[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 ]]''
+:00-18:30 Arturo Espinosa
+''[[Abstract_pool_for_the_NCI_workshop#Arturo Espinosa|Intra- and intermolecular NCIs balance in biscarbazole-trisurea (BC3U) receptors and their pyrophosphate complexes]]''
+:00 DINNER
+<big>'''Friday 28<sup>th</sup>'''</big>
+''Chairperson:''
+'''9:30-10:30 Weitao Yang'''
+''[[Abstract_pool_for_the_NCI_workshop#Weitao Yang|TBA]]''
+: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 Piotr de Silva
+[[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)]]
+:30-14:30 '''<font color="green">LUNCH</font>'''
+''Chairperson:''
+'''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 Kasper Mackeprang
+''[[Abstract_pool_for_the_NCI_workshop#Kasper_Mackeprang|Weak intramolecular OH···π hydrogen bonding in methallyl and allyl carbinol]]''
+:30-17:00 Christine Lepetit
+''[[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]]''
+'''17:00-17:30 Odile Eisenstein'''
+''[[Abstract_pool_for_the_NCI_workshop#Odile Eisenstein|TBA]]''
+:30-18:00 DISCUSSION
+:00-18:30 CLOSING
 ----
 [[Topological_Approaches_to_Intermolecular_Interactions|<<< Topological Approaches to Intermolecular Interactions workshop main page]]

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Différences entre les versions de « Program final NCI workshop »