A5063347355- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Magnetism in coordination complexes
- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Metalloenzymes and iron-sulfur proteins
- Advanced NMR Techniques and Applications
- Organic and Molecular Conductors Research
- Electrocatalysts for Energy Conversion
- Metal-Catalyzed Oxygenation Mechanisms
- Physics of Superconductivity and Magnetism
- Theoretical and Computational Physics
- Scientific Computing and Data Management
- Quantum and electron transport phenomena
- Molecular Junctions and Nanostructures
- Ammonia Synthesis and Nitrogen Reduction
- Inorganic Chemistry and Materials
- Perovskite Materials and Applications
- Electron Spin Resonance Studies
- X-ray Spectroscopy and Fluorescence Analysis
- Distributed and Parallel Computing Systems
- Protein Structure and Dynamics
- Crystallography and molecular interactions
- Carbon Nanotubes in Composites
- Advanced Condensed Matter Physics
Centrale Marseille
2024-2025
Aix-Marseille Université
2025
Centre National de la Recherche Scientifique
2014-2024
Laboratoire de Chimie et Physique Quantiques
2013-2023
Université Toulouse III - Paul Sabatier
2014-2023
Institut des Sciences Moléculaires de Marseille
2023
Université de Toulouse
2013-2023
Max-Planck-Institut für Kohlenforschung
2018-2021
Max Planck Society
2020
Max Planck Institute for Chemical Energy Conversion
2017
Abstract A challenge in molecular spintronics is to control the magnetic coupling between molecules and electrodes build efficient devices. Here we show that nature of ion anchored metal complexes highly impacts exchange with substrates. Surface anchoring alters anisotropy cobalt(II)-containing complex (Co(Pyipa) 2 ), results blocking its magnetization due presence a hysteresis loop. In contrast, no loop observed isostructural nickel(II)-containing (Ni(Pyipa) ). Through XMCD experiments...
Abstract The full configuration interaction (FCI) method is only applicable to small molecules with few electrons in moderate size basis sets. One of the main alternatives obtain approximate FCI energies for bigger and larger sets selected CI. However, due to: (a) lack a well‐defined structure CI Hamiltonian, (b) potentially large number together c) orbital spaces, computationally memory efficient algorithm difficult construct. In present series papers, we describe our attempts address these...
The present work is the second part in our three-part series on comparison of many-particle representations for selected configuration interaction (CI) method. In this work, we benchmark calculations based CI program called iterative expansion (ICE) that inspired by CIPSI method Malrieu and co-workers (Malrieu J. Chem. Phys. 1973, 58, (12), 5745−5759). We describe main parameters enter algorithm perform a set 21 small molecules compare ground state energies with full (FCI) results (FCI21...
TREXIO is an open-source file format and library developed for the storage manipulation of data produced by quantum chemistry calculations. It designed with goal providing a reliable efficient method storing exchanging wave function parameters matrix elements, making it important tool researchers in field chemistry. In this work, we present overview library. The consists front-end implemented C programming language two different back-ends: text back-end binary utilizing HDF5 which enables...
In multi-reference (MR) methods, addressing systems with large active spaces remains a challenge in the field. Papers I and II of this series, we demonstrated that full rank N-electron valence state second-order perturbation theory (FR-NEVPT2) is robust MR capable computing strongly correlated approximate density matrices. However, previous FR-NEVPT2 implementation requires computation storage fifth-order reduced matrices (RDMs), limiting usage for spaces. present work, as Paper III report...
Understanding the detailed electronic structure of transition metal ions is essential in numerous areas inorganic chemistry. In particular, ability to map out many particle d–d spectrum a catalyst key understanding and predicting reactivity. However, from practical perspective, there are often experimental limitations on determine energetic ordering, multiplicity all excited states. These derive part parity spin-selection rules, as well limited energy range standard laboratory instruments....
The electronic structure of multinuclear transition metal complexes is a highly challenging problem for quantum chemical methods. problems to be solved successful analysis include the following: (1) many unpaired electrons leading "highly entangled" wave functions that cannot calculated by standard methods, (2) drastic differences between one-particle and many-particle spectra high density low-lying states, (3) interpretation such complex in terms. In this work, we continue our research on...
Iron-sulfur (FeS) proteins are universally found in nature with actives sites ranging complexity from simple monomers to multinuclear two up eight iron atoms. These include mononuclear (rubredoxins), dinuclear (ferredoxins and Rieske proteins), trinuclear (e.g., hydrogenases), tetranuclear (various ferredoxins high-potential iron-sulfur proteins). The electronic structure of the higher-nuclearity clusters is inherently extremely complex. Hence, it reasonable take a bottom-up approach which...
The replacement of S with Se is a useful technique for studying iron‐sulfur clusters. substitution typically considered small perturbation to the electronic structure cluster. advantage that element specific techniques, such as X‐ray absorption and emission spectroscopy, can be used selectively investigate environment atoms in In this work, effect has been studied quantitatively help high‐level calculations. We present systematic comparison monomers dimers their analogs using wave...
The objective of this paper is to design a consistent series organic molecules that may present double exchange mechanism and study their low energy spectrum using spin unrestricted Density Functional Theory. For purpose, tetra-methylene methane units having an S = 1 ground state diamagnetic bridges are taken as building blocks for constructing two or more magnetic units. When biunit systems ionized, the resulting molecular ions be either quartet, if ruled by mechanism, doublet, it obeys...
This article addresses the question of possibility obtaining high-spin chains and crowns magnetic units s = 1 from doped (by a hole) antiferromagnetic architectures. It aims at determining range values double-exchange model interactions for which these molecules exhibit ground state. Several sizes varying between three to seven sites have been studied using refined model. is shown that, physical parameters, linear three, four five are likely adopt highest spin For six sites, small couplings...
This paper presents a tight binding and ab initio study of finite zig-zag nanotubes various diameters lengths. The vertical energy spectra such are presented, as well their spin multiplicities. calculations performed using the approach show existence quasi-degenerate orbitals located around Fermi level, thus suggesting importance high-quality methods, capable correct description nondynamical correlation. Such approaches (Complete Active Space SCF Multireference Perturbation Theory...
The double exchange is a well-known and technically important phenomenon in solid state physics. Ionizing system composed of two antiferromagnetically coupled high-spin units, the ground which singlet state, may actually produce state. This work illustrates possible occurrence such organic chemistry. here-considered units are triangulenes, triplet. Bridging them through benzene ring produces molecular architecture A careful exploitation series unrestricted density functional calculations...
Wave function methods are employed to analyze the ground and low-lying excited states of bipyramid trigonal copper(II) superoxido complexes, up their characteristic ligand metal charge transfer band. Several multireference have been combined provide new insights into interpretation experimental absorption spectra. We show that intraligand transition on dioxygen leads a dark state. Among results, we shall highlight finding doubly in region d–d transitions subtle interplay between Cu(I) Cu(II)...
The sampling of the configuration space in diffusion Monte Carlo is done using walkers moving randomly. In a previous work on Hubbard model [R. Assaraf, P. Azaria, M. Caffarel, and Lecheminant, Phys. Rev. B 60, 2299 (1999).], it was shown that probability for walker to stay certain amount time same state obeys Poisson law on-state dynamics can be integrated out exactly, leading an effective connecting only different states. Here, we extend this idea general case trapped within domains...
TREXIO is an open-source file format and library developed for the storage manipulation of data produced by quantum chemistry calculations. It designed with goal providing a reliable efficient method storing exchanging wave function parameters matrix elements, making it important tool researchers in field chemistry. In this work, we present overview library. The consists front-end implemented C programming language two different back-ends: text back-end binary utilizing HDF5 which enables...