I'm currently a postdoctoral researcher in the ECOBAT (part of the EOS program) at the University of Namur. My goal is to study new batteries from a quantum chemistry level, more specifically focusing on the interface between the anode and the electrolyte, the solid electrolyte interphase (SEI) layer.
Previously, I was a member of the Belgian National Competence Center (NCC) in high-performance computing, focusing on developing (future) user's skills and raising general awareness about the interest of such tools.
During my PhD, I was a teaching assistant in the laboratory of Prof Benoît Champagne. It had focused on the evaluation of the nonlinear optical (NLO) response of molecules or systems in gas or condensed phase, through computations at different level of approximations. This work has been carried out in close collaboration with experimental characterizations, through our collaborators or the literature.
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S. Löffelsender, P. Beaujean, M. de Wergifosse, Simplified quantum chemistry methods to evaluate non-linear optical properties of large systems. WIREs Comput. Mol. Sci. 2023, 2023, e1695 (10.1002/wcms.1695).
C. Bouquiaux, P. Beaujean, T. N. Ramos, F. Castet, V. Rodriguez, B. Champagne, First hyperpolarizability of the di-8-ANEPPS and DR1 nonlinear optical chromophores in solution. An experimental and multi-scale theoretical chemistry study. J. Chem. Phys. 2023, 159, 174307 (10.1063/5.0174979).
K. S. Kaka, P. Beaujean, F. Castet, B. Champagne, A quantum chemical investigation of the second hyperpolarizability of p-nitroaniline. J. Chem. Phys. 2023, 159, 114104 (10.1063/5.0164602).
B. R. Hood, Y. de Coene, A. V. Torre Do Vale Froes, C. F. Jones, P. Beaujean, V. Liégois, F. MacMillan, B. Champagne, K. Clays, J. Fielden, Electrochemically-Switched 2nd Order Non-Linear Optical Response in an Arylimido-Polyoxometalate with High Contrast and Cyclability. Angew. Chem. Int. Ed. 2023, 62, e202215537 (10.1002/anie.202215537).
M. de Wergifosse, P. Beaujean, S. Grimme, Ultrafast Evaluation of Two-Photon Absorption with Simplified Time-Dependent Density Functional Theory. J. Phys. Chem. A 2022, 126, 7534 (10.1021/acs.jpca.2c02395).
Y. Aidibi, P. Beaujean, J. Quertinmont, J. Stiennon, M. Hodée, P. Leriche, J. Berthet, S. Delbaere, B. Champagne, L. Sanguinet, A molecular loaded dice: When the π conjugation breaks the statistical addressability of an octastate multimodal molecular switch. Dyes Pigments 2022, 202, 110270 (10.1016/j.dyepig.2022.110270).
P. Beaujean, L. Sanguinet, F. Castet, V. Rodriguez, B. Champagne, Multi-State Second-Order Nonlinear Optical Switches Incorporating One to Three Benzazolo-Oxazolidine Units: A Quantum Chemistry Investigation. Molecules 2022, 22, 2770 (10.3390/molecules27092770).
P. Beaujean, B. Champagne, Unraveling the Symmetry Effects on the Second-Order Nonlinear Optical Responses of Molecular Switches: The Case of Ruthenium Complexes. Inorg. Chem. 2022, 61, 1928 (10.1021/acs.inorgchem.1c03077).
L. Lescos, P. Beaujean, C. Tonnelé, P. Aurel, M. Blanchard-Desce, V. Rodriguez, M. de Wergifosse, B. Champagne, L. Muccioli, F. Castet, Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water. Phys. Chem. Chem. Phys. 2021, 23, 23643 (10.1039/D1CP03741B).
P. Beaujean, B. Champagne, S.Grimme, M. de Wergifosse, All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins. J. Phys. Chem. Lett. 2021, 12, 9684 (10.1021/acs.jpclett.1c02911).
J. Quertinmont, P. Beaujean, J. Stiennon, Y. Aidibi, P. Leriche, V. Rodriguez, L. Sanguinet, B. Champagne, Combining Benzazolo-Oxazolidine Twins toward Multi-state Nonlinear Optical Switches. J. Phys. Chem. B 2021, 125, 3918 (10.1021/acs.jpcb.1c01962).
L. Lescos, S. P. Sitkiewicz, P. Beaujean, M. Blanchard-Desce, B. Champagne, E. Matito, F. Castet, Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines. Phys. Chem. Chem. Phys. 2020, 22, 16579 (10.1039/D0CP02992K).
P. Beaujean, B. Champagne, Coupled cluster investigation of the vibrational and electronic second and third harmonic scattering hyperpolarizabilities of the water molecule. J. Chem. Phys. 2019, 151, 064303 (10.1063/1.5110375).
P. Beaujean, B. Champagne, Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules. Theo. Chem. Acc. 2017, 137, 50 (10.1007/s00214-018-2219-y).
B. Champagne, P. Beaujean, M. de Wergifosse, M. H. Cardenuto, V. Liégeois, F. Castet, Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules. Frontiers of Quantum Chemistry 2018, 6, 117 (10.1007/978-981-10-5651-2_6).
P. Beaujean, B. Champagne, Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol, and dimethyl ether. J. Chem. Phys. 2016, 145, 044311 (10.1063/1.4958736).
P. Beaujean, F. Bondu, A. Plaquet, J. Garcia-Amoros, J. Cusido, F.M. Raymo, F. Castet, V. Rodriguez, B. Champagne, Oxazines: A New Class Of Second-Order Nonlinear Optical Switches. J. Am. Chem. Soc. 2016, 138, 5052 (10.1021/jacs.5b13243).
P. Beaujean, M. Kertesz, Helical molecular redox actuators with pancake bonds?. Theor. Chem. Acc. 2015, 134, 147 (10.1007/s00214-015-1750-3).
I focused on the calculation of NLO properties, including with approximate methods such as sTD-DFT.
Used for the study (prediction and analysis) of molecular properties, through TDHF, TDDFT or (approximate) response functions.
OpenMP / MPI
HTML and CSS
Most of my codes are written in python 3, with the scipy stack.
Visualisation and writing
Comfortable with oral and writing communications in French (native) and English.
Excellent knowledge in quantum, physical, biological, inorganic, and organic chemistry. Good knowledge in mathematics, group theory, physics and biology. Good knowledge in UNIX-like operating systems (Linux and macOS), experiences using Microsoft Windows.
Activities and interests
Computer programming (2011 to today): Development of many codes to extract and interpret data from calculation results, written during my master and Ph.D. thesis. Since 2014, regular contributions to the code of Zeste de Savoir, a knowledge-sharing platform written in Python.
In September 2017, I started a bachelor in computer science in evening classes to improve my skills. I got it, with honnors, in June 2020.
Teaching assistant (2015-2021): exercises and practical sessions in general chemistry (first year of science), mathematics (second year of chemistry, in differential equations, linear algebra and group theory) and quantum chemistry (third and fourth year of chemistry, practical sessions with GAMESS).
Private school coach (2011-2015): school coach in chemistry, biology, physics and mathematics
Scout and summer camp leadership (2008-2014): Own a diploma of child animation capacity (BACV) obtained in 2011.
Short talk at the EuChemS CompChem 2023 on Ruthenium Complexes as a Test System to Unravel the Symmetry Effects on the Second-Order Nonlinear Optical Responses of Molecular Switches (Thessaloniki, Greece)
Starting a postdoctoral fellowship in the ECOBAT (EOS) project on studying new batteries with quantum chemistry methods.
15 minutes talk at the DFT 2022 on All-Atom Quantum Mechanical Calculation of the Second Harmonic Generation of Fluorescent Proteins (Vrije Universiteit of Brussels, Belgium)
15 minutes talk at the RCTF 2022 on Effets de la symétrie sur la réponse optique non linéaire du deuxième ordre d’interrupteurs moléculaires : le cas de complexes au ruthénium (University of Bordeaux, France)
Defending my Ph.D. thesis in Sciences, on Quantum Chemistry Investigations on Nonlinear Optical Materials: from Reference to Complex Systems (University of Namur, Belgium)
Starting to work for the Belgium EuroCC NCC on raising awareness and improving user skills (University of Namur, Belgium).
Getting my Bachelor's Degree in Computer Science, with honnors (University of Namur, Belgium)
15 minutes talk at the EUCO 2019 on Evaluating the electronic and vibrational contributions to second and third harmonic scattering responses (Perugia, Italy)
End of September 2018
15 minutes talk at the Namur Institute of Structural Matter (NISM) first annual meeting on Prediction and Analysis of the Electronic and Vibrational Contributions to the Second and Third Harmonic Scattering Responses Using Ab Initio Methods (Namur, Belgium).
Beginning of September 2018
1 week scientific trip in the laboratory of our collaborator, Lionel Sanguinet (researcher in Moltech Anjou), to confront theoretical and experimental results on different systems (University of Angers, France).
15 minutes talk at the METAMORPHOSE (doctoral school) scientific day on Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules (UCL, Belgique).
Presentation of a poster entitled Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules at the Quantum Chemistry in Belgium (QCB) 13 symposium.
Starting a Bachelor in Computer Science (evening classes) in the University of Namur in parallel with my Ph.D. thesis.
15 minutes talk at the CTTC VII (Current Trends in Theoretical Chemistry VII) on Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol, and dimethyl ether (Krakow, Poland).
Starting my PhD thesis (in 6 years) in the Laboratory of Theoretical Chemistry (LCT), under the supervision of Professor B. Champagne (University of Namur, Belgium), together with a position of teaching assistant.
Getting my Master's Degree in Chemistry (University of Namur, Belgium), obtained with Distinction.
3 months internship in the laboratory of Professor M. Kertesz (Georgetown University, USA), on Helical molecular actuators with pancake bonds.
Presenting my Master's Thesis in quantum chemistry, made in the Laboratory of Theoretical Chemistry (LCT) under the supervision of Professor B. Champagne and Doctor A. Plaquet (University of Namur, Belgium) on Characterization of the second-order nonlinear optical properties of oxazine molecular switches by quantum chemistry calculation and hyper-Rayleigh scattering spectroscopy.
2 weeks internship in the laboratory of Professor V. Rodriguez for the characterization of nonlinear optical (NLO) properties of some compounds from the oxazine family (University of Bordeaux I, France).