Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France
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Site Map
Agenda
Former Members
Laboratory members
News
- "Understanding cluster physics" Symposium
- ’Tis the season (for PhD defense)
- PCCP cover
- A new ERC fellow at the LCPQ !
- Amandine LAURENT
- At long last, an ERC grant in the LCPQ !
- CECAM Workshop : paramagnetic NMR of f elements
- CECAM workshop on Green’s function methods
- CECAM workshop on Green’s functions methods
- CECAM workshop on Tensor Contraction Library Standardization
- David Sanchez at the "Grand Labo"
- DIRAC 2020 meeting
- DIRAC new version
- DIRAC22 release (open source)
- Elise Lognon’s PhD defense
- Enzo Monino’s Ph. D. defense
- ESQC 2022
- ESQC2024
- Gabriele Riva’s PhD defense
- GDR NBODY Workshop
- Invited postdoctoral researcher : Thomas DANIEL
- Isabelle Dixon’s HDR defence
- J Chem Phys Editor’s choice
- Kick-off for ERC project HAMP-vQED
- LCPQ days
- Maen SALMAN’s PhD defense
- Martin van Horn’s PhD defense
- Maysa Yusef Buey’s PhD defense
- Micro-symposium on Dec. 13th
- Miguel Escobar Azor’s PhD defense
- Mini-symposium 9-10 December
- Mini-symposium on Correlated materials
- Molecular response properties summer school
- News on Astrochemistry and Qubits
- Peter Gill’s visit
- Roberto Orlando’s PhD defense
- Summer school in Pisa
- Summer school in Stockholm
- The T.REX project in "CNRS Le Journal"
- Visitor : Gianluca Levi
- Workshop on model systems in quantum mechanics
Personal Web pages
Websites
Introduction
Teams
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THEO Group
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Modelling, Clusters, Dynamics (MAD)
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Research Projects
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Development of quasi ab-initio approach for cluster study
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Excited states dynamics
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Structur and Dynamics of Water Clusters
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Spectroscopy and dynamics of excited chromophores on noble gas clusters
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Carbonated Nanoparticles of Astrophysical Interest
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Carbonated Cluster Fragmentation induced by collision
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Non-Adiabatic Dynamics of Ionised Noble Gas Clusters
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Study of Aqueous Systems in Condensed Matter
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Modeling of Molecular systems in Agron Matrix
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Atomic Simulation for the study of the interaction of pesticides with soil minerals
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Study of Molecule Reativity on Clusters
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Team members
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Publications of the team
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Theoretical and Computational Photochemistry (PTC)
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Research projects
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Astrochemistry
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Carbomers
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Iron cyclometallated complexes
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Ligand photorelease mechanisms in ruthenium complexes
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Photoisomerizable biomolecular systems
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Photoisomerization of ruthenium nitrosyl complexes
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Photoisomerization of ruthenium sulfoxide complexes
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Photophysics of ruthenium nitrogen complexes
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Photophysics of ruthenium phosphorus complexes
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Photoreactivity of ruthenium complexes with biomolecules
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Ruthenium cyclometallated complexes
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Spectroscpy of nickel complexes
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Team members
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Publications of the team
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Extended Systems and Magnetism (SEM)
Publications
Codes & Clusters
Seminars
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2018
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2017
- Controlling ultrashort charge migration and charge-directed reactivity
- Towards accurate simulations of two-dimensional electronic spectroscopy
- Simulation of molecules and light
- Modelling the adsorption of bio/organic molecules at montmorillonite surface and edge
- Carbon nanotubes, from the electronic structure of the smallest building unit [n]cyclacene to their application as energy storage devices: a summary of my research at the LCPQ
- Novel multiconfigurational wave function approaches: from energies to molecular properties
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2016
- Magnetic molecules and hybrid materials for molecular spintronics and quantum computing
- Effective states of actinide and transactinide atoms in compounds
- Effective Hamiltonians in stochastic quantum chemistry
- Using the LCPQ cluster
- Using the LCPQ cluster
- How to design accurate classical force-fields to model hydration of highly charged heavy ions: from the gas phase to the bulk?
- How to design accurate classical force-fields to model hydration of highly charged heavy ions: from the gas phase to the bulk?
- Quantum trajectory capture at low temperature
- Quantum trajectory capture at low temperature
- Heavy atoms calculations at the edge of accuracy: from high-precision spectroscopy to tests of fundamental physics
- Heavy atoms calculations at the edge of accuracy: from high-precision spectroscopy to tests of fundamental physics
- Simulation of X-ray spectroscopy
- Simulation of X-ray spectroscopy
- Excited-state QM/MM simulations for understanding photodynamics in biological systems
- Excited-state QM/MM simulations for understanding photodynamics in biological systems
Electronic structure and reactivity of AtO+: gas phase vs. aqueous solution Electronic structure and reactivity of AtO+: gas phase vs. aqueous solution - Site-occupation embedding theory and its extension to quantum chemistry
- Site-occupation embedding theory and its extension to quantum chemistry
- Adventures in the photophysics of triazole-based complexes
- Adventures in the photophysics of triazole-based complexes
- Fast approximations for (TD)-DFT(B)
- Fast approximations for (TD)-DFT(B)
- Lanthanide-based single molecule magnets: First principle considerations
- Lanthanide-based single molecule magnets: First principle considerations
- Design of potentially luminescent iron(II) complexes
- Design of potentially luminescent iron(II) complexes
- Radiation induced and oxidative DNA damages: From photochemistry to epigenetic modulation
- Radiation induced and oxidative DNA damages: From photochemistry to epigenetic modulation
- Theoretical prediction of isotopic fractionation in earth sciences.
- Theoretical prediction of isotopic fractionation in earth sciences.
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2015
- How to implement perturbation theories in the FCIQMC framework?
- Presentation of the new LCPQ cluster
- Reactivity in complex corrugated potential energy surface
- Towards an accurate description of molecule – transition-metal-surface reactions using quantum Monte Carlo
- The Jastrow Antisymmetrized Geminal Power ansatz in chemistry: quantum Monte Carlo developments and applications
- Présentation de la nouvelle mouture du site web LCPQ : présentation, discussions et évolutions potentielles
- Developments in electronic structure theory
- Chemical Bonding and Electronic States
- Synthèse de complexes alcynyles redox-actifs polynucléaires possédant des propriétés optiques non linéaires de troisième ordre. Vers des matériaux moléculaires électro-commutables.
- Alternative approaches to the electron correlation problem in molecules
- Simulations à l’échelle atomique pour l’étude de l’interaction de pesticides avec la matière minérale du sol
- "Charge-transfer like" excitations are not like charge-transfer
- Re-thinking TTTA magnetism : moving from a static to a dynamical computational perspective Mercè Deumal Solé, Universitat de Barcelona (Barcelone, Espagne)
- Le code GSAM (Global Search Algorithm of Minima)
- Building a scientific career: From PhD student to research group leader
- Building a scientific career: From PhD student to research group leader
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2014
- Evidence for strong non-local correlation effects in iridates : Sr2IrO4 and Ba2IrO4
- Computational modeling of non-adiabatic chemistry at the conical intersection seam in polyatomic molecules
- Fracture of polycrystalline graphene simulated with an accurate interatomic potential
- Range-separated density-functional theory for molecular excitation energies
- Titre non communiqué
- Diabatic strategies for photochemical quantum dynamics
- Electronic structure methods for large molecules and novel applications in nanoscience
- Dressed TD-DFT
- The topology of fullerenes
- The chemistry and physics responsible for NEXAFS in heavy metal systems
- Quelques apports de la dynamique moléculaire ab initio à l’étude des agents de contraste pour l’imagerie par résonance magnétique
- Frustrated Dynamics at the Double Bond
- Vibrational spectroscopy with DFTB-MD in the gas phase: is it accurate enough in comparison to DFT-MD?
- Local Density Friction and Surface Hopping Studies of Non-adiabatic Effects at Molecular Scattering from Metal Surfaces
- XUV/X-ray femto- and attosecond laser pulses for ultrafast electronic control in chemistry
- Transport électronique inélastique : dissipation et contrôle.
- Spectroscopy to probe cluster structure and dynamics: Theoretical investigations
- Ab initio numerical simulations for electronics and optical properties of real materials: from nanostructures to bulk metal-oxides
- Hybridation DFT-MP2 : Etude et développement de fonctionnelles doubles-hybrides
- Approche diabatique et effets vibroniques pour diatomiques
- Stability of IrO2 and RuO2 model catalysts for PEM water electrolyzer
- Recent advances in quantum-chemical investigation of amorphous carbon structure and properties
- Temperature-dependent correlation effects in strontium iridate Sr2IrO4
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2013
- Optoelectronic properties of organic/inorganic interfaces: a SCC-DFTB insight
- Impact of the interface electrochemistry on the Li-battery performance: a first-step study towards multi-scale modeling
- Simulations of tautomerism in DNA
- Présentations "flash" – 2ème partie
- Présentations "flash" – 1ère partie
- Magnetic properties of 4f and 5f compounds. Theoretical view.
- Quantitive Thermochemical Predictions (nearly) across the Periodic Table
- Bringing the chemistry back into computational chemistry: the subsystem DFT approach
- Unitary group-adapted state-specific and state-universal multi-reference coupled cluster approach: formalisms and pilot applications
- Calculating electronic optical activity with DFT / TDDFT: Mixed electric-magnetic linear response
- Ultrafast exciton self-trapping upon geometry deformation in perylene-based molecular aggregates
- Protein hydration layer: which dynamics, which impact on the biological function?
- Four-component relativistic methods coming of age: From new absolute shielding scales to marine bioprospectation
- Développements méthodologiques récents en Monte Carlo quantique et en théorie de la fonctionnelle de la densité
- Mise en évidence par dynamique moléculaire de l’influence des effets quantiques nucléaires en phase condensée
- Towards new rules for molecule logic gates design
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2012
- Energy landscape for charge separation in model organic/organic heterojunctions
- L’oxydation de l’aluminium étudiée par des calculs DFT : identification d’un mécanisme d’extraction grâce à l’action de l’oxygène
- Propriétés magnétiques de complexes 4f et 5f
- Calculation of n-order derivatives of the energy in the scc-dftb method
- Solvation Structure and Excited-State Dynamics of Ionic Aqueous Clusters
- (Some) Spectroscopy ’in Silico’
- Perturbed Atoms in Molecules and Solids: the PATMOS model
- How can molecular simulation help us to understand the onset of order during the nucleation process?
- Spectroscopie et topologie des solides et molécules à interactions faibles
- Dynamique moléculaire, meta-dynamics et RMN en phase solide : approches convergentes pour l’étude de différentes problématiques chimiques
- ModeÌ lisation et simulation multi-eÌ chelle au service du deÌ veloppement des Nano et BioNanoTechnologies
- New advances in the study of the aromaticity of inorganic clusters and fullerenes
- La dynamique de molécules alcalines dans des agrégats de gaz rare
- Computer simulations of excitation energy transfer: the effect of nuclear dynamics
- Multireference explicitly correlated F12 theories
- The method of increments — a wavefunction-based correlation method for solids and surface
- Dynamique réactionnelle : Méthodes classiques et quantiques
- Nouvelles méthodes de calcul de la densité d’états anharmonique quantique : applications à des études thermodynamiques et de spectroscopie IR à température non nulle
- De la réactivité atome-diatome à la réactivité des clusters d’or
- Relaxation vibrationnelle d’une molécule au voisinage d’une surface métallique
- Correlated electron-ion dynamics for resonant systems
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2011
- Photodissociation de molécules en phase gazeuse: calculs ab initio et expérience
- Effet de l’extension du noyau sur les spectres rotationnels
- Electronic structure simulation of nanosolvation clusters applications and development of reduced-scaling approaches
- Photo-isomérisation dans la protéine photo-active jaune: résultats récents et perspectives
- Renormalization of the rotational constants of NH3 in a 4He droplet
- Modeling PAHs radical reactions in interstellar chemistry and heavy oil
- Spin–orbit coupling and intersystem crossing in molecules
- Effets quantiques des noyaux: vers les grands systèmes
- Paradoxes of the Born-Oppenheimer Approach to Collision Processes. Their Origins and Remedies.
- Magnetism, spin-orbit coupling, and electric field driven physics: Model studies from first principles (ab-initio)
- Dynamique expérimentale et théorique, d’un atome de baryum très excité électroniquement sur agrégat d’argon
- Computational methods to understand chemical reactivity
- Interaction à longue portée : de van der Waals à Casimir
- Theoretical spectroscopy from TD Current-DFT and many-body perturbation theory
- Electron number distribution functions: From resonance structures in real space to a statistical view of the chemical bond
- Modélisation des paramètres RPE d’adduits de spin
- High pressure simulations - Squeezing the hell out of atoms
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2010
- Théorie de la réponse linéaire complexe dans le domaine relativiste appliquée à la spectroscopie rayons X
- Linear scaling MRCI
- Etude de la réactivité des PAHs en matrices cryogéniques. Intérêt en astrochimie et chimie atmosphérique
- Assemblée générale: informations sur le LABEX NEXT
- Dynamique du chromophore à l’état excité dans les protéines fluorescentes
- Next generation quantum chemistry methods: Cholesky decompositions and beyond
- Calculating and visualizing molecular properties in the relativistic framework
- Systèmes à transition de spin : de l’étude ab initio microscopique au comportement macroscopique
- Observe photochemistry while it happens: catching photo-isomerizations in the act by means of computer simulations
- The modern theory of electric conductivity: Kohn’s localization in different chemical systems
- Localisation de paires d’électrons avec la fonction EPLF
- Dissociation du méthane sur Ni(111) et Pt(111): Influence de la température du substrat sur la réactivité
- Interactions électroniques dans les molécules organométalliques à pont carboné. Qu’est-ce que la théorie peut dire (ou ne pas dire) ?
- Etude du zero-field splitting dans les chalcogènes
- Transition de spin thermique et/ou photo-induite : Les attentes de l’expérimentateur
- Modeling dynamic electronic processes in organic electronic devices
- Etudes résolues en temps et études spectroscopiques d’atomes alcalino-terreux déposés sur agrégat de gaz rare
- Modeling magnetic and excited state properties using DFT
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2009
- Influence de la reÌ ponse eÌ lectronique de l’environnement dans les spectres d’absorption de macromoleÌ cules
- Ionized helium clusters: zero-temperature quantum effects
- Fragmentation dynamics of rare-gas cluster cations
- Chimie inorganique relativiste
- Thermodynamique et spectroscopie de complexes [XPAH]+ (X=Si, Fe) d’intérêt astrophysique. Approches statique et dynamique.
- Complexes de ruthénium et théorie
- Theoretical study of nanometric scale 1-D systems
- Interaction potentials and spectroscopy of the Rg-NO(A) systems (Rg = Ne, Ar, Kr, Xe)
- Les densités de charge, de spin et de courant dans un cadre relativiste
- Croissance de fils nanométriques d’or et de cobalt en phase liquide: rôle des précurseurs métalliques
- Shaping conical intersections
- Hydrogen storage in nanoporous materials
- Simulations numeÌ riques pour la spectroscopie vibrationnelle de type IR-MPD et pour la spectromeÌ trie de masse
- Que peut-on apprendre sur la chimie des actinides par la DFT?
- Photophysique et photoréactivité de complexes de ruthénium
- Chimie quantique relativiste: quelle précision est atteignable?
- Théorie valence bond: le retour. Un éclairage nouveau sur la nature de certaines liaisons chimiques
- Shedding light on photochemical reactions : Computer simulation as an aid for time-resolved spectroscopy
- Etudes théoriques de composés d’éléments f : de la molécule au cristal
- Méthodes Monte Carlo quantique pour la structure électronique au LCPQ : les projets pour les trois années à venir
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2008
- Modélisation d’agrégats de PAH cations d’intérêt astrophysique
- Molecular conduction and the characteristic polynomial
- Dynamics of charge solitons in one-dimensional conjugated systems: a DMRG molecular dynamics study
- Etude théorique (DFT) de composés à transition de spin
- Programmation en Fortran rendue facile
- Block correlated Coupled-Cluster for the ground and excited states
- Theoretical simulations of solutions: the combination of QM and MM
- Intérêt du ligand pontant du type phénylcyanamide dans l’étude de l’interaction électronique et magnétique dans des complexes dinucléaires de ruthéniums