XLIII Congress of Theoretical Chemists of Latin Expression

Paris July 3-7 2017

Program > Planning

Week Mon. 03 Tue. 04 Wed. 05 Thu. 06 Fri. 07 List

‹ Wednesday, July 5, 2017 ›

09:00

10:00

11:00

12:00

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›9:00 (40min)

Scandolo - Extreme chemistry: simulating the fate of simple molecules at extreme conditions of pressure and temperature
Sandro Scandolo

› Amphi Friedel

›9:40 (20min)

Kellou-Taïri - Ibuprofen and its analogues as COX-1 inhibitors: discrimination of their enantiomers' binding modes using molecular dynamics
Safia Kellou-Taïri

› Amphi Friedel

›10:00 (20min)

Russier - Dipolar effects in magnetic nanoparticle assemblies from Monte Carlo simulations in the framework of effective macro spin models
Vincent Russier

› Amphi Friedel

›10:20 (30min)

Coffee break

› Hall, Couloir ENSCP

›10:50 (20min)

Molinero - Molecular understanding of Ice Nucleation
Valeria Molinero

› Amphi Friedel

›10:50 (20min)

Champagne - Second-order NLO susceptibilities of organic crystals and metal-organic frameworks from a multi-scale numerical simulation approach
Benoît Champagne

› Amphi Moissan

›11:10 (20min)

Merlino - Computational insights on the molecular basis of the inhibition of Prostaglandin Endoperoxide H Synthase 2 (PGHS-2 or COX-2) activity by nitroarachidonate
Alicia Merlino

› Amphi Friedel

›11:10 (20min)

Pichierri - Cs+/pi interactions and the capture of environmental radiocesium
Fabio Picherri

› Amphi Moissan

›11:30 (20min)

Quertinmont - Assessing Density Functional Theory Approaches for Predicting the Structure and Relative Energy of Salicylideneaniline Molecular Switches in the Solid State
Jean Quertinmont

› Amphi Friedel

›11:30 (20min)

Severo Pereira Gomes - Frozen-density embedding calculation of second-order magnetic properties in the relativistic framework
Andre Severo Pereira Gomes

› Amphi Moissan

›11:50 (20min)

Ventura - Correlation consistent versus polarization consistent optimized basis sets in density functional calculations of halogen oxide species
Oscar Ventura

› Amphi Friedel

›11:50 (20min)

Andrae - Low-lying Electronic States of Diatomic Molecules AB (A = Sc - Ni, B=Cu,Ag,Au)
Dirk Andrae

› Amphi Moissan

›12:20 (5h10)

Free afternoon

›20:00 (2h)

Conference Dinner: Cruise on the Seine River ("le Zouave")

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