Aude Marjolin, PhD
Assistant scholar, Kenneth Jordan’s group
Department of Chemistry, University of Pittsburgh
219 Parkman Avenue, Pittsburgh, PA 15260, U.S.A.
About me
My doctoral program was a collaboration between a university and a government-funded technological research organization, thus leading me to work in both an academic and a corporate environment. Though the research I carried out was fundamental in nature, it was set in the framework of an applied project; as such, while the means were mine to devise, the ends were determined by the requirements of the nuclear waste management programs. Also, having had two supervisors, I learned to reconcile both point of views in a single project and communicate efficiently on the ongoing work with each of them on a weekly basis.
As an elected member of the UMR3299 research unit council, I participated in meetings where the management of the research campus was discussed (budgets, security, logistics, infrastructure and recruiting) and decisions were made.
During, my PhD program, I have given several talks and seminars and have learned to adjust the nature and content of the communications to the audience I was addressing. Moreover, being French/English bilingual, I am able to communicate proficiently in both languages, whether in technical or everyday situations. Varied teaching assignments have allowed me to develop communication skills in order to convey ideas and notions to non-specialists. PhD Thesis
“Static and dynamic modeling of Lanthanide and Actinide cations in solution”
Joint PhD program between the Laboratoire de Chimie Théorique (LCT), Université Pierre et Marie Curie and the Commissariat à l’Energie Atomique (CEA), under the supervision of Pr. Jean-Philip Piquemal, LCT and Dr. Jean-Pierre Dognon, CEA.
The research was funded by the Contrat de Formation par la Recherche (CFR) grant by the CEA.
Key words: Polarizable force fields development, Energy Decomposition Analysis and Quantum Topological Analysis, Potential Energy Surface sampling
Publications
"Understanding Structure and Electronic Properties of Th4+- Water Complexes" C. Gourlaouen, C. Clavaguera, A. Marjolin, J.P. Piquemal, J.P. Dognon, Can. J. Chem. (2013), DOI: 10.1139/cjc-2012-0546
"Energy Decomposition Analysis for open and closed shell f-elements mono aqua complexes" A. Marjolin, C. Gourlaouen, C. Clavaguera, J.P. Dognon, J.P. Piquemal, Chem. Phys. Lett., 563, 25- 29 (2013).
“Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies” A. Marjolin, C. Gourlaouen, C. Clavaguéra, P. Ren, J. Wu, N. Gresh, J.P. Dognon, J.P. Piquemal, Theo. Chem. Acc., 131, 1198 (2012)
“Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields” R Chaudret, B de Courcy, A Marjolin, M-C van Severen, PY Ren, JC Wu, O Parisel, J-P Piquemal, AIP Conf. Proc., 2012, 1504, 699 Talks
"Modeling of Lanthanide and Actinide Cations: from QM to MM" Telluride Workshop on Many Body Interactions, Telluride, CO, USA (July 2nd-6th 2012)
"Modeling f-elements: from QM to MM" Journées de Modélisation UPMC/ENS/ENSCP, Paris, FR (June 14-15th 2012)
"Modeling f-elements: towards discrimination between cations" GDR Corrélation meeting, Toulouse, FR (November 30th -December 2nd 2011)
"Polarizable Force Fields for actinides: from ab initio parameterization to hydration free energies for Th(IV)" CECAM meeting on polarizable force fields, Paris, FR (September 12-14th 2011)
"Polarizable molecular mechanics for Lanthanides and Actinides" Telluride Workshop on Many Body Interactions, Telluride, CO, USA (June 14-19th 2010)
Seminars
"Polarizable Force Fields for actinides: from ab initio parameterization to free energy calculations for Thorium(IV)" Laboratoire de chimie Quantique, Université de Strasbourg, FR (November 25th 2011)
"Static and dynamic modeling of lanthanide and actinide cations through both quantum and classical approaches" Computational Biomolecular Engineering Lab, University of Texas at Austin, TX, USA (May 9th 2011)
"Vers la discrimination des cations lanthanides et actinides: approches quantiques et classiques" CEA/DSM/IRAMIS/SIS2M (April 5th 2011) Posters
"Modeling 5f elements: a case study of Th(IV) - from quantum mechanics to molecular mechanics" A. Marjolin; C. Gourlaouen; N. Gresh; C. Clavaguéra; J-P. Piquemal; J-P. Dognon - Winter School in Theoretical Chemistry on Accurate Molecular Structure by Experiment and Theory 2010, Helsinki, FIN (December 13–16th 2010)
"Champ de Forces polarisable pour les lanthanides et les actinides" A. Marjolin; C. Gourlaouen; N. Gresh; J-P. Piquemal; J-P. Dognon - Rencontre des Chimistes Théoriciens Francophones - RCTF2010, Namur, BE (July 4-8th 2010)
"Modeling Gadolinium(III)-based Contrast Agents for Magnetic Resonance Imagery" A. Marjolin; J-P. Dognon; R. Pollet; J-P. Piquemal - Theoretical Biophysics International Symposium - Théobio2009, Roscoff, FR (June 29th-July 3rd 2009)
Schools
Telluride School on Theoretical Chemistry - Telluride, CO, USA (July 14-20th 2013)
Winter School in Theoretical Chemistry on Accurate Molecular Structure by Experiment and Theory - Helsinki, FIN (December 13-16th 2010)
Essay "Coupled-cluster theory as a tool for high-accuracy quantum-chemical calculations"
École de Physico-Chimie Théorique sur les Éléments Lourds: des Métaux de Transition aux Actinides - Mittelwihr, FR (October 5-9th 2009) Education
2009/2012 PhD in Theoretical and Computational Chemistry applied to f-elements
mention très honorable (Université Pierre et Marie Curie, FR)
2007/2009 Masters degree in Physical and Theoretical Chemistry cum laude
(Université Pierre et Marie Curie, FR)
2008/2009 «Réseau Français de Chimie Théorique» certificate magna cum laude
(Ile de France - Nord, FR)
2004/2007 Degree in Material Science magna cum laude
(Université Paris XII Val de Marne, FR)
Research Internships
2009 Investigating the role of the 4f orbitals in electron delocalization in lanthanide complexes using the ELF topological analysis; Application to a Gadolinium-based contrast agent for Magnetic Resonance Imaging (Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, FR)
2008 Preliminary studies of the dissociation of the Gd(III)-OH2 using quantum approaches (Laboratoire de Chimie de Coordination des Eléments-f, CEA/DSM/IRAMIS/SIS2M, FR)
2008 Study of the migration of the positive charge from the cation to the outer
+ coordination shells in [Au(H2O)n] clusters using the ELF topological analysis (Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, FR)
2007 Elucidating the activation mechanism of coordinated dioxygen by determining the position and orientation of the electron pairs of the activated dioxygen in copper enzymes using the ELF topological analysis (Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, FR) Teaching
2013 Leading of a study group on theoretical chemistry (methods and concepts) for graduate students (University of Pittsburgh, USA)
2011/2012 Undergraduate teaching of Quantum Chemistry : one-semester course introducing the dual nature of atomic particles, Heisenberg's principles and Schrodinger's equation (Université Paris Descartes, FR)
Participation in life on the CEA-Saclay research campus
Elected member of the UMR3299 council : participated in trimestrial meetings
Organized the 2011 annual PhD candidate meeting of the CEA/DSM/IRAMIS/SIS2M : budget management, planning, making reservations, setting schedules ...
Participated in the Open House Day of the CEA-Saclay 2011 : child-friendly introduction to molecular structure
Interests and hobbies
Art History : « Histoire générale de l'Art » a one year course at the fondation Rachel Boyer (École du Louvre, FR)
French and European Literature : « Diplôme Supérieur d’Études Françaises Modernes - option Littérature » magna cum laude (Alliance Française)
Sports : tennis, capoeira and brazilian ju-jit-su, running
Arts and crafts : creating mosaiques, restoring furniture