Thesis Defense by Bastien Anezo
2026-07-03 | Lecture Hall 1, IRESTE Chantrerie Building
Bastien Anezo (PMN team) will defend his doctoral dissertation titled: “Simulation and Development of Azafullerene Qubits on Diamond Substrates.”

HDR Defense by Emmanuel BERTRAND (ID2M)
2026-07-03 10:00 - 13:00 (Europe/Paris) | Lecture Hall 1, IRESTE Chantrerie
Studies of the relationships between process, microstructure, and mechanical properties of metals.
The Role of Deformation Mechanisms and Wire-Arc Additive Manufacturing.
Abstract: Among the broad family of metal alloys, some are subject to specific deformation mechanisms: stress-induced martensitic transformation, reorientation twinning, plastic twinning, etc. These mechanisms give rise to very specific mechanical behaviors: shape memory effect, superelasticity, and TRIP- and/or TWIP-effect alloys.
To gain a better understanding of these often concurrent mechanisms, my approach involved studying the sequences of deformation mechanisms in β-metastable titanium alloys. I then turned my attention to the relationships between an alloy’s chemical composition and its deformation mechanisms before expanding my research to other martensitic-transforming alloys.
Another part of my work involves developing solutions to problems caused by the behavior of metal alloys in additive manufacturing. Depending on the metals in question, the issues vary: a decrease in mechanical properties, anisotropy resulting from solidification behavior, heat accumulation, and so on.
Original solutions are proposed at the intersection of materials science and process engineering. This approach enables a detailed understanding of the relationships between process, microstructure, and metal properties, and helps overcome scientific and technological barriers.
Keywords: titanium alloys; wire arc additive manufacturing; metallurgy; microstructure

Studies of the relationships between process, microstructure, and mechanical properties of metals.
The Role of Deformation Mechanisms and Wire Arc Additive Manufacturing
Abstract: Among the large family of metal alloys, some are subject to specific deformation mechanisms: stress-induced martensitic transformation, reorientation twinning, plastic twinning… These mechanisms give rise to very specific mechanical behaviors: shape memory effect, superelasticity, and TRIP and/or TWIP alloys.
To gain a better understanding of these often concurrent mechanisms, my approach involved studying the sequence of deformation mechanisms in metastable β-titanium alloys. I then focused on the relationships between an alloy’s chemical composition and its deformation mechanisms before expanding my analysis to other alloys undergoing martensitic transformation.
Another part of my work involves developing solutions to problems caused by the behavior of metal alloys in additive manufacturing. Depending on the metals in question, the issues vary: reduced mechanical properties, anisotropy resulting from solidification behavior, heat accumulation, etc.
Original solutions are proposed by operating at the interface between materials science and process engineering. This approach enables a detailed understanding of the relationships between process, microstructure, and the properties of metals, and helps overcome scientific and technological barriers.
Keywords: titanium alloys; wire arc additive manufacturing; metallurgy; microstructure

Thesis Defense by Bastien ANEZO (PMN)
2026-07-03 13:30 - 16:30 | Amphi IMN Lombarderie
Simulation and Development of Azafullerene Qubits on Diamond Substrates
Abstract: Azafullerene (C59N) is a spin-active, radical species belonging to the fullerene family. The delocalized spin ½ on the cage is a two-level system that can be manipulated as a qubit. The stability of C59N is enhanced by using a protective molecule, [10]CPP; through supramolecular noncovalent interactions, these two molecules form the C59N⊂[10]CPP complex. This structure possesses the same spin characteristics as azafullerene, while remaining stable at room temperature for years. This is why C59N⊂[10]CPP shows promise in the fields of molecular electronics, quantum information processing (QIP), and nanomagnets. In particular, we are studying the implementation of a molecular spin measurement system using fluorescence from colored defects in diamond.
In this thesis, first-principles calculations using density functional theory (DFT) reveal the electronic stability (charge and spin) of C59N and the NV center in diamond. NV-center fluorescence microscopy provides information on the characteristics of C59N and reveals charge instability dependent on the surface chemistry of diamond. We study surfaces such as Au(111), Ag(111), FeO(001), and graphene, onto which [10]CPP and then C59N are deposited to create a monolayer of C59N⊂[10]CPP. The deposits are characterized by STM, XPS, and NEXAFS, revealing complex and variable structures in which the structure of C59N⊂[10]CPP depends on the deposition and annealing conditions. The supramolecular complex retains its spin activity depending on the surface used.
Keywords: ab initio, density functional theory, supramolecular complex, color defect, NV center, magnetic resonance

Simulation and Development of Azafullerene Qubits on Diamond Substrates
Abstract: Azafullerene (C59N) is a spin-active molecule—a radical species—from the fullerene family. The delocalized spin of ½ on the cage constitutes a two-level system that can be manipulated as a qubit. The stability of C59N is enhanced by using a protective molecule, [10]CPP; through non-covalent supramolecular interactions, these two molecules form the C59N⊂[10]CPP complex. This structure retains the same spin characteristics as azafullerene, while remaining stable at room temperature for years. This is why C59N⊂[10]CPP shows promise in the fields of molecular electronics, quantum information processes (QIP), and nanomagnets. In particular, we are studying the implementation of a molecular spin measurement system using fluorescence from color centers in diamond.
In this thesis, first-principles calculations using density functional theory (DFT) reveal the electronic stability (charge and spin) of C59N and the NV center in diamond. Fluorescence microscopy of the NV center provides information on the characteristics of C59N and reveals charge instability depending on the surface chemistry of diamond. We study surfaces such as Au(111), Ag(111), FeO(001), and graphene, onto which [10]CPP and then C59N are deposited to form a monolayer of C59N⊂[10]CPP. The deposits are characterized by STM, XPS, and NEXAFS; they reveal complex and variable phases in which the structure of C59N⊂[10]CPP depends on the deposition and annealing conditions. The supramolecular complex retains its spin activity depending on the surface used.
Keywords: ab initio, density functional theory, supramolecular complex, color center, NV center, magnetic resonance

TheMoSiA 2026
2026-07-06 - 2026-07-10 | Hall 6, Nantes, 42 Rue la Tour d'Auvergne, Nantes, France
We are pleased to announce that the 19th edition of the TheMoSiA conference (formerly RCTF) will take place in Nantes, France, from July 6 to 10, 2026.
The research areas will cover a broad spectrum of theory, modeling, and simulationat the atomic level, ranging from advanced methodological innovations to practical applications, while pushing the boundaries of the latest techniques in theoretical and computational chemistry, materials science, and biology.
The program will include 8 keynote lectures, 13 full-length oral presentations, 29 short oral presentations, 12 flash presentations, 3 sponsor sessions, and 2 poster sessions, so that all participants can present their research in English. Various prizes and sponsors will be featured, and a traditional social afternoon will be organized, all set in the eco-friendly environment of Île de Nantes (Halle 6).
More information: https://themosia2026.sciencesconf.org/

Romain Berthelot Seminar
2026-07-22 14:00 - 15:30 | Lecture Hall 1, IRESTE Chantrerie Building
Solid-state design of crystalline alkali-mixed layered compounds

Romain BERTHELOT
Charles Gerhardt Institute of Montpellier, CNRS, UM, ENSCM, France
Solid-state chemists have long explored alkali transition metal layered compounds as a playground for discovering new compositions and tuning crystal structures and physical or electrochemical properties. In these materials, cation substitution within the transition metal layers is generally facilitated by the similar ionic radii of many elements in octahedral coordination. By contrast, modifying the interlayer space is far more constrained, as differences in size and site symmetry hinder the incorporation of multiple alkali elements.
Here, we show that these limitations can be overcome through carefully designed synthesis strategies. A range of layered oxides and sulfides is explored, yielding new mixed-alkali compositions with two distinct cation distributions: either a disordered arrangement within a single interlayer or an ordered stacking of chemically distinct alkali layers.
Resolving these complex structures remains a central challenge, particularly with regard to locating alkali ions and accounting for stacking defects. To address this, we combine complementary techniques: X-ray and neutron powder diffraction to probe long-range order, alongside high-resolution transmission electron microscopy and solid-state NMR to access local structural environments. Density functional theory calculations further rationalize the stability of the observed arrangements.
Together, these results uncover new structural motifs in layered materials and provide guidelines for the targeted design of mixed-alkali transition metal layered compounds.

Contact: Romain Wernert/Thierry Brousse (ST2E)

15th France-Japan Symposium on Lithium Batteries and Next Generations
2026-09-01 - 2026-09-03 | Lecture Hall 1, IRESTE Chantrerie Building
The purpose of the 15th France-Japan Symposium on Lithium Batteries and Next Generations is to provide a forum for French and Japanese researchers to present and discuss recent developments related to next-generation batteries.
This seminar focuses on advanced lithium-ion batteries, all-solid-state batteries, air batteries, sodium-ion batteries, multivalent cation batteries, supercapacitors, redox flow batteries, high-power systems, and new electrochemical energy storage devices. Developments in positive and negative electrodes, electrolytes, and in situ/operando techniques will be discussed.
For more information: https://fr-jp-li-batt15.sciencesconf.org/?lang=fr
