Program final NCI workshop

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	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

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Detailed Program

Media:NCIprogram.pdf

Fichier:NCIprogram.pdf

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

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