Current status
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.
My publications
Donwload this bibliography: BibTeX format.
P. Beaujean, Solvent effects on the prediction of redox potentials: application to nitroxides. J. Mol. Liq. 2024, 414, 126207 (10.1016/j.molliq.2024.126207).
N. Deveaux, T. N. Ramos, P. Beaujean, F. Castet, B. Champagne, Quantum Chemical Study of a Dihydroazulene-Spiropyran Multi-State Multi-Functional Molecular Switch. ChemPhotoChem 2024, 2024, e202400063 (10.1002/cptc.202400063).
C. Bouquiaux, B. Champagne, P. Beaujean, Multimillion Atom Simulations of Di-8-ANEPPS Chromophores Embedded in a Model Plasma Membrane: Toward the Investigation of Realistic Dyed Cell Membranes. J. Chem. Inf. Model. 2024, 64, 518 (10.1021/acs.jcim.3c01568).
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).
My skills
QM tools
I focused on the calculation of NLO properties, including with approximate methods such as sTD-DFT.
QM methods
Hartree-Fock
DFT
Coupled Cluster
Used for the study (prediction and analysis) of molecular properties, through TDHF, TDDFT or (approximate) response functions.
Programming
Python
C
OpenMP / MPI
Bash
Javascript
HTML and CSS
Most of my codes are written in python 3, with the scipy stack.
Visualisation and writing
LaTeX
GNUPLOT
ChemDraw
LibreOffice
Microsoft Office
Comfortable with oral and writing communications in French (native) and English.
Others
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.
Others: Photography (check there), biking, climbing, swimming, reading, writing, coding, cooking, working in an international environment, cuddling my fluffy cat.
My experiences
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July 2024
Oral communication at the 9th EuChemS on Unraveling the behavior of Ca anode in B-containing salt electrolytes: a computational study (Dublin, Ireland)
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July 2024
Co-organization (local committee) and Oral communication at the Chitel 2024 on Exploration of charge-compensating correction schemes for predicting the redox potentials: application to nitroxides (Namur, Belgium)
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August 2023
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)
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September 2022
Starting a postdoctoral fellowship in the ECOBAT (EOS) project on studying new batteries with quantum chemistry methods.
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August 2022
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)
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June 2022
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)
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October 2021
Defending my Ph.D. thesis in Sciences, on Quantum Chemistry Investigations on Nonlinear Optical Materials: from Reference to Complex Systems (University of Namur, Belgium)
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September 2021
Starting to work for the Belgium EuroCC NCC on raising awareness and improving user skills (University of Namur, Belgium).
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June 2020
Getting my Bachelor's Degree in Computer Science, with honnors (University of Namur, Belgium)
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September 2019
15 minutes talk at the EUCO 2019 on Evaluating the electronic and vibrational contributions to second and third harmonic scattering responses (Perugia, Italy)
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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).
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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).
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May 2018
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).
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January 2018
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.
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September 2017
Starting a Bachelor in Computer Science (evening classes) in the University of Namur in parallel with my Ph.D. thesis.
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September 2016
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).
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September 2015
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.
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June 2015
Getting my Master's Degree in Chemistry (University of Namur, Belgium), obtained with Distinction.
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March 2015
3 months internship in the laboratory of Professor M. Kertesz (Georgetown University, USA), on Helical molecular actuators with pancake bonds.
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January 2015
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.
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July 2014
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).