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Laboratoire de Chimie et Physique Quantiques



Publications in SciGraph latest 20 shown

  • 2018-12 Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex in NATURE COMMUNICATIONS
  • 2018-07 Model-independent determinations of the electron EDM and the role of diamagnetic atoms in JOURNAL OF HIGH ENERGY PHYSICS
  • 2018-03 DFT rationalization of the room-temperature luminescence properties of Ru(bpy)32+ and Ru(tpy)22+: 3MLCT–3MC minimum energy path from NEB calculations and emission spectra from VRES calculations in THEORETICAL CHEMISTRY ACCOUNTS
  • 2017-03 Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study in JOURNAL OF MOLECULAR MODELING
  • 2017-02 Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex in JOURNAL OF MOLECULAR MODELING
  • 2016-12-08 Engineering the magnetic coupling and anisotropy at the molecule–magnetic surface interface in molecular spintronic devices in NATURE COMMUNICATIONS
  • 2016-11 Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes? in JOURNAL OF MOLECULAR MODELING
  • 2016-11 Structure and stability of Na+Xen clusters in THE EUROPEAN PHYSICAL JOURNAL D
  • 2016-07 Perturbation theory of quantum resonances in THEORETICAL CHEMISTRY ACCOUNTS
  • 2016-01 Thermolysis biradical mechanisms in endoperoxides: A challenge for density functional theory? in THEORETICAL CHEMISTRY ACCOUNTS
  • 2012-09 Efficient calculation of the polarizability: a simplified effective-energy technique in THE EUROPEAN PHYSICAL JOURNAL B
  • 2012-03 Is the dynamical polarization a significant part of the contribution of the triples to the correlation energy? in THEORETICAL CHEMISTRY ACCOUNTS
  • 2012 Quantum Monte Carlo Calculations of Electronic Excitation Energies: The Case of the Singlet n→π∗ (CO) Transition in Acrolein in ADVANCES IN THE THEORY OF QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS
  • 2010-06 Possible use of DFT approaches for the determination of double exchange interactions in THEORETICAL CHEMISTRY ACCOUNTS
  • 2010-06 Electron localizability and polarizability in tight-binding graphene nanostructures in THEORETICAL CHEMISTRY ACCOUNTS
  • 2010-06 The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry in THEORETICAL CHEMISTRY ACCOUNTS
  • 2010-02-10 Relativistic String-Based Electron Correlation Methods in RELATIVISTIC METHODS FOR CHEMISTS
  • 2009-10 Ab initio excited states calculations of Kr3+, probing semi-empirical modelling in THEORETICAL CHEMISTRY ACCOUNTS
  • 2008 Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library in COMPUTATIONAL SCIENCE AND ITS APPLICATIONS – ICCSA 2008
  • 2007-09 Fragmentation induced by charge exchange in collisions of charged alkaline clusters with alkali atoms in THE EUROPEAN PHYSICAL JOURNAL D
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