44 lines
4.6 KiB
TeX
44 lines
4.6 KiB
TeX
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This memoir concerns the research activities I have been involved in after the end of my PhD.
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In a nutshell, my PhD work deals with excited electronic states of macromolecules, such as proteins, enzymes and DNA fragments, as well as the development of QM/MM methods which combine quantum mechanics and molecular mechanics methods.
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Martin Karplus, Micheal Levitt and Arieh Warshel have been awarded the 2013 Nobel Prize in Chemistry for the seminal development of these methods.
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During the three years of my PhD, I worked on the development of a new efficient hybrid QM/MM method, as well as its implementation in a quantum chemistry package \cite{Fornili06, SLBO07}.
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Part of my research project aimed at investigating spectroscopic properties and solvation effects on large systems (core ionisations, UV/Vis and IR spectra of chromophoric units) with the help of density-functional theory (DFT) and its time-dependent version (TD-DFT) \cite{CI07, AB08}.
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I have also made a series of more technical contributions, including:
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\begin{itemize}
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\item combination of orthogonalisation procedures \cite{CI07};
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\item non-orthogonal molecular orbitals (biorthogonal basis sets) \cite{SLBO07};
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\item variationally-optimised strictly localized orbitals \cite{SLBO07};
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\item coupled-perturbated Hartree-Fock equations with non-variational orbitals;
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\item TD-DFT/MM coupling \cite{AB08}.
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\end{itemize}
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Towards the end of my PhD, I turned to new chemical situations (DNA damage, Ru@DNA complexes, reducible disulfide bonds) for which one has to ensure a proper treatment of electronic attachment \cite{SS08a, SS08b, SS08c, SS09, DNA09, RuDNA10}.
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After completing my PhD, I worked for four years as a postdoctoral fellow at the Research School of Chemistry (RSC) at the Australian National University (ANU) under the supervision of Prof.~Peter Gill.
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During these years, I worked extensively on two-electron systems \cite{TEOAS09, EcLimit09, Frontiers10, Concentric10, Ballium10, EcProof10, QuasiExact09, Hook10, ExSpherium10, QR12, Exciton12}.
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I also co-supervised one third-year undergraduate student (Yan Zhao) \cite{Yanium11} and one exchange student from Switzerland (Julian Strauss).
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Some of this work is summarised in Chapter \ref{chap:two-electron}.
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From 2013 to 2017, I was a DECRA recipient (roughly equivalent to a \textit{``ANR JCJC''}), which allowed me to concentrate on my research and steadily build my research group.
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During that time, I was the group leader of the Mathematical and Theoretical Chemistry group at the RSC.
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In 2014, I was awarded a Discovery Project (equivalent to a \textit{``Projet ANR''}), and I was promoted to senior lecturer.
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Thanks to this Discovery Project grant, I hired a postdoctoral fellow (Dr Davids Agboola) on a one-year contract, followed by Dr Marat Sibaev on a two-year contract.
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In 2016, I was a full-time lecturer at the ANU and a visiting Erskine fellow at the University of Canterbury.
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I also organise with Deborah Crittenden (University of Canterbury, New Zealand) the \textit{2nd Quantum and Computational Chemistry Student Conference} in Christchurch NZ.
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During my time at the ANU, I supervised three Master students (Anneke Knol, Sam Backwell and Fergus Rogers).
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I also co-supervised two PhD students (Caleb Ball and Giuseppe Barca), who have both recently successfully completed their PhD.
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In addition, I also supervised a dozen of undergraduate students: Dominic Weiller, Amy Kendrick, Ee-Faye Chong, Stuart Ferrie, Matt Plowman, Nathaniel Bloomfield, Anneke Knol, Daniel Hills, Nilupuli Senadhira, Wenqi Zhang, Harrison Barnett and Fergus Rogers.
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During these years, I made several contributions on the uniform electron gas (UEG) models.
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In particular, we introduced a new paradigm to study the UEG based on spherical geometry \cite{Glomium11}.
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We showed that this new model is mathematically simple and well-suited to address some unsolved problems in the field.
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I also worked on more conventional UEG models, and we published three papers reporting the derivation of the closed-form expression of energy expansion coefficients \cite{2DEG11, 3DEG11, 1DEG13}.
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Some of the work we performed during that time is summarised in Chapter \ref{chap:DFT-UEG}.
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More recently, I have devoted part of my time to the construction of accurate trial wave functions incorporating explicit electronic correlation.
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Some of this work is discussed in Chapter \ref{chap:ManyElectronIntegrals}.
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Since February 2017, I have been a CNRS researcher at the \textit{Laboratoire de Chimie et Physique Quantiques} at the Universit\'e Paul Sabatier in Toulouse.
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The research projects we are currently pursuing are summarised in Chapter \ref{chap:future}.
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