Program final NCI workshop

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Detailed Program

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Wednesday 26^th

Chairperson: Jean Philip Piquemal

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 Piotr de Silva

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

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: Eduard Matito

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 Kati Finzel

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 27^th

Chairperson: Peter Reinhardt

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

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

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: 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

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

Unravelling Non Covalent Interactions within Flexible Biomolecules: from electron density topology to gas phase spectroscopy

16:30-17:00 Kasper Mackeprang

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

17:00-17:30 Christine Lepetit

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

Discussion leader: Erin Johnson

18:30-19:00 CLOSING

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