Team

Denis JACQUEMIN: PI
Denis.Jacquemin@univ-nantes.fr


 
 
 
 

He studied chemistry at the University of Namur where he received his B.Sc. (1995), M.Sc. (1997) and Ph.D. (1998), obtaining each time the highest possible grade.  His Ph.D. thesis, carried out under the supervision of Prof. J.M. André, was devoted to the accurate determination of analytic derivatives in stereoregular polymers.

Following his Ph.D., he moved to the Quantum Theory Project of the University of Florida for a post-doctoral stay.  He worked on Electron Nuclear Dynamics as well as efficient integral evaluation in the group of Professor N.Y. Öhrn (1999-2000).

Then, he came back to Belgium where he was appointed by the F.R.S.-FNRS as post-doctoral researcher (2000-2003) and research associate (2003-2010) working on periodic systems and electronically excited states.

In November 2009, he received the habilitation from the Pierre et Marie Curie University of Paris VI and, since September 2010, he is Professor at the University of Nantes (France) where he obtained an ERC starting grant in 2011.

Here is the link of his personal page with the details of his CV (in french version) : Denis Jacquemin, University of Nantes.

 
 
 
 
 

Gaëlle RODRIGUEZ: Project manager
gaelle.rodriguez@univ-nantes.fr

 
 
 
 
 
 
 
 

She is responsible for the financial administration and logistics of the project.
She received her postgraduate degree in History during an ERASMUS year in Cardiff (Wales, UK). She wrote an essay about the Maastricht Treaty viewed by the English and Welsh newspapers. Then, she passed a new postgraduate degree “Engineering in European and International project” in University of Nantes. Gaëlle did an internship between february and july 2012 within MARCHES team. She wrote an other essay about “The European research  and the excellence of research institutes”.

 
 
 
 
 

Aymeric BLONDEL: charge of cluster supercomputing
aymeric.blondel@univ-nantes.fr

 
 
 
 
 
 

After a DUT in computer sciences in La Rochelle, he obtained his licence degree in Computer sciences at University of Poitiers (1999). After his professional experience in Châtellerault Hospital and in the University of Poitiers in the Computer service of these two institutions (2000-2003), he became studies engineer of the laboratory of L3I in La Rochelle (2003-2007). In 2006 he passed his mastery in “mathematics informatics and its applications” at the same time. He came back in Poitiers (2007) in the team of Numeric Service where he developed pedagogic platform named “updago and monc2i”, the webtv “uptv” and the podcast project.

Since December 2011, he is engineer in scientific computing for the CNRS within the CEISAM laboratory. He is in charge of the management of all computational and modelling molecular resources. Consequently within the MARCHES project, he is in charge of cluster supercomputing.

 
 
 
 
 

Siwar CHIBANI: PhD, WP1
siwar.chibani@univ-nantes.fr

 
 
 
 
 
 

She obtained a degree in physical chemistry at the Faculty of Sciences in Bizerte (Tunisia). In 2010 she obtained her master’s degree in the same specialty with honors.Then, she moved to the University Claude Bernard of Lyon in France and received her postgraduate degree in physical chemistry, specialty of catalysis (2011). From February to July 2011, she was in internship at ENS Lyon during six months and she worked on the theoretical study of catalytic oxidation of aliphatic alcohols by the DFT approaches within the group of Philippe SAUTET.

In January 2012, she started her PhD thesis in Denis Jacquemin’s team and she is working on improving the computation of excited states properties with TD-DFT (WP1).

 
 
 
 
 

Azzam CHARAF-EDDIN: Post-Doc, WP1
Azzam.Charaf-Eddin@univ-nantes.fr

 
 
 
 
 
 

He obtained a degree in physics at the Faculty of Sciences in Homs (Syria). In 2007 he obtained a master’s degree in physics and mechanics of materials and surfaces from Poitiers University in France. His PhD thesis (2011) was performed in Pprime Institute of the same University under supervision of Dr. Laurent Pizzagalli. The subject was: “Theoretical study of the stability and the mobility of noble gas atoms in silicon and silicon carbide”.

Between Avril 2012 and October 2013, he was post-doc in MARCHES’s team and contributed to 6 publications.

 
 
 
 
 

Agisilaos CHANTZIS: Post-Doc, WP1
Agisilaos.Chantzis@univ-nantes.fr

 
 
 
 
 
 
 

He received a degree in Chemistry at the Department of Chemistry of the University of Patras (Greece). In 2011 he received a Ph.D from the same university. The Ph.D thesis which was completed under the supervision of Professor George Maroulis involved the theoretical (DFT and ab initio) calculation of the static (hyper) polarizabilities and multipole moments of linear polyacetylenic chains and their interaction induced electric properties with helium atoms. After receiving his Ph.D he moved for one year to the University of Lorraine (November 2011) as a postdoctoral fellow in the team of Professors Xavier Assfeld and Antonio Monari where he worked on the QM/MM theoretical calculation of the UV-Vis spectrum of a Ru(II) complex intercalated into DNA.
 
Since November 2012 he is a postdoctoral fellow in the MARCHES project led by Professor Denis Jacquemin at the University of Nantes.
 
His research interests include the theoretical calculation of the electric properties of atoms and molecules, solvent effects on the UV-Vis spectra of chromophores using QM/MM methods and the calculation of vibronic spectra.

 
 
 
 
 

Ymène HOUARI: PhD, WP2
ymene.houari@univ-nantes.fr

 
 
 
 
 

She obtained a degree in physical chemistry in Cergy University (France). In 2011, she obtained a master’s degree in physics, material and nano-objects in the Université Pierre et Marie Curie (Paris). From February to July 2011, she was in internship at INSP in Université Pierre et Marie Curie and worked on the absorption of the ethynyl-trifluoro-toluene on a silicium surface in both infrared and DFT methods. She worked in the group of Olivier Pluchery for the experimental part and in the group of Fabio Finocchi for the theorical part.

In October 2012, she started her PhD thesis in Denis Jacquemin’s team. Her PhD deals with the investigation of the excited-state proton transfers (WP2). One of her first goal is to predict the acidic behaviours of photoacids under irradiation.
 
 
 
 
 

Adèle Laurent: CNRS researcher, WP3
adele.laurent@univ-nantes.fr

 
 
 

Adèle LAURENT studied chemistry at the University of Namur in Belgium where she received her B.Sc. (2005) and her M.Sc. (2007). She moved to University of Lorraine (Nancy, France) to do a PhD under the supervision of Prof. X. Assfeld. She defended her thesis in Oct. 2010 entitled “Electronic phenomena of macromolecular systems with the help of QM-MM hybrid methods”.

Following her Ph.D., she spent two months in “Polytechnic University of Catalonia” (Barcelona, Spain) with the Prof. C. Aleman thanks to a HPC-Europa grant. Then she moved to the Electronic Structure Lab of the University of Southern California (Los Angeles) for a post-doctoral stay (Jan. 2011 to Sept. 2012). She studied pKa of the PYP chromophore and effects of pressure on red-fluorescent proteins in the group of Professor A. I. Krylov. She became a Q-Chem developer and extended the Effective Fragment Potential (EFP) scheme to deal with biomolecules (fragmented EFP).

In October 2012 she obtained a CNRS researcher position in the CEISAM laboratory. She is working in the ModES team on the modeling of photochemical processes in biomolecules. She is the co-tutor (with the PI) of Ymène Houari, the PhD student hired on the ERC budget on the WP2 (2012-2015). As a Q-Chem developer, she has an expertise in developing, programming and applying quantum chemistry methods on both small and large systems, which will benefit to the project. She will be implicated in WP3 that starts in 2013. So, about 30% of her time will be devoted to tasks directly related to the MARCHES project.

Here is the link of his personal page with the details of his CV (in french version) : Adèle D. LAURENT

 
 
 
 
 

David MENDIVE-TAPIA: Post-Doc, WP3
David.Mendive-Tapia@univ-nantes.fr

 
 
 
 
 
 

David Mendive-Tapia studied chemistry at the University of Barcelona (UB) in Spain where he received his B.Sc. (2007) and M.Sc. (2008). Following this, he moved to Imperial College London (ICL) in UK, where he received a Ph.D in theoretical and computational chemistry in April 2013. The aim of his Ph.D thesis, directed by Michael J. Bearpark and Michael A. Robb, was to investigate the convergence and applicability of “on-the-fly” direct quantum dynamics calculations in excited electronic states with a fully variational coupled Gaussian basis set description, termed Direct Dynamics variational Multi-Configuration Gaussian (DD-vMCG).

While finishing his Ph.D, he stayed as a post-doc in the same team in London until September 2013. During this period he worked on the development of an Ehrenfest-based CASSCF dynamics methodology for the study of electron dynamics in polyatomic molecules after XUV laser pulses on the attosecond time-scale.

Since October 2013 he is a postdoctoral fellow in the MARCHES project led by Professor Denis Jacquemin at the University of Nantes. His research interests include the theoretical exploration of potential energy surfaces of electronically excited states in coupled photo-switches in order to unravel the different modes of interactions between the photo-chromic subunits.

 
 
 
 
 

Kathy J.CHEN: PhD, WP4
kathy.chen@univ-nantes.fr

 
 
 
 
 

She started to learn chemistry in California then in Massachuset (USA). From September 2011 to July 2013, Kathy J.Chen was an Erasmus Mundus student in Madrid. In 2013, she obtained a Master’s degree in Theoretical Chemistry in the Universidad Autónoma de Madrid. From 2008 to 2013, she had several experiences as research assistant. During her Master Thesis (Enantiomeric selection of Homo-/Heterochiral Metal Complexes & Deactivation Pathways of Thiouracil), Kathy worked with Dr Ines Corral.

In October 2013, she started her PhD thesis in Denis Jacquemin’s team. Her PhD deals with the theoretical study of the interactions between one photochrome (simple or multiple) and the surface of a solid (WP4).

 
 
 
 
 

Titouan JAUNET-LAHARY: Trainee, WP4
titouan.jaunet-lahary@etu.univ-nantes.fr

 
 
 
 
 
 

He is an undegraduate student in the University of Nantes (France). During his first year in Master (A3M: molecules analysis, molecules and materials) he was in internship during five months within the theoretical chemistry group working on molecular tweezers. For his second year of Master, during his internship that will take place from the end of February 2014 to the end of July 2014, he will be trainee in the WP4 of the MARCHES project and he will deal with the modelling of non-linear optical properties of free and surface-anchored photochromes.