Quantum chemistry-based interpretations on the lowest triplet state of luminescent lanthanides complexes. Part 1. Relation between the triplet state energy of hydroxamate complexes... von Gutierrez, Fabien, Tedeschi, Christine, Maron, Laurent, Daudey, Jean-Pierre, Poteau, Romuald, Azema, Joëlle, Tisnès, Pierre, Picard, Claude

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Using Effective Group Potential Methodology for Predicting Organometallic Complex Properties von Alary, Fabienne, Heully, Jean-Louis, Poteau, Romuald, Maron, Laurent, Trinquier, Georges, Daudey, Jean-Pierre

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Multireference self-consistent size-consistent singles and doubles configuration interaction for ground and excited states von Malrieu, Jean-Paul, Daudey, Jean-Pierre, Caballol, Rosa

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Reconsidering Car-Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals von RAYNAUD, Christophe, MARON, Laurent, DAUDEY, Jean-Pierre, JOLIBOIS, Franck

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Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: spectroscopy of the copper atom von Caffarel, Michel, Daudey, Jean-Pierre, Heully, Jean-Louis, Ramírez-Solís, Alejandro

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Ab Initio Dynamic Study of the Reaction of Cl2LaR (R = H, CH3) with H2 von Raynaud, Christophe, Daudey, Jean-Pierre, Jolibois, Franck, Maron, Laurent

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Variational calculation of small energy differences. The singlet-triplet gap in [Cu 2Cl 6] 2 von Miralles, Josefa, Daudey, Jean-Pierre, Caballol, Rosa

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Effective Group Potentials. 1. Method von Poteau, Romuald, Ortega, Ivan, Alary, Fabienne, Solis, Alejandro Ramirez, Barthelat, Jean-Claude, Daudey, Jean-Pierre

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Berry Pseudorotation Mechanism for the Interpretation of the 19F NMR Spectrum in PF5 by Ab Initio Molecular Dynamics Simulations von Raynaud, Christophe, Maron, Laurent, Daudey, Jean‐Pierre, Jolibois, Franck

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1,4- vs 1,3-Prototropic Mechanism for Intramolecular Double Proton Transfer Reaction in Monothiooxalic Acid. Theoretical Investigation of Potential Energy Surface von Raynaud, Christophe, Daudey, Jean-Pierre, Maron, Laurent, Jolibois, Franck

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Ab initio molecular dynamics: Plane waves vs. local basis - The role of energy cutoff on the convergence of molecular properties von Raynaud, Christophe, Maron, Laurent, Jolibois, Franck, Daudey, Jean-Pierre, Esteves, Pierre M., Ramirez-Solis, Alejandro

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Size-consistent self-consistent truncated or selected configuration interaction von DAUDEY, J.-P, HEULLY, J.-L, MALRIEU, J.-P

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Modeling a Carbonyl Group Taking into Account Back-Donation Effects through the Effective Group Potential Method von Bessac, Fabienne, Alary, Fabienne, Poteau, Romuald, Heully, Jean-Louis, Daudey, Jean-Pierre

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Effective Group Potentials. 2. Extraction and Transferability for Chemical Groups Involved in Covalent or Donor−Acceptor Bonds von Poteau, Romuald, Alary, Fabienne, Abou El Makarim, Hassna, Heully, Jean-Louis, Barthelat, Jean-Claude, Daudey, Jean-Pierre

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Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration for... von Casida, Mark E., Gutierrez, Fabien, Guan, Jingang, Gadea, Florent-Xavier, Salahub, Dennis, Daudey, Jean-Pierre

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A new method for modelling spectator chemical groups in ab initio calculations: effective group potentials von Alary, Fabienne, Poteau, Romuald, Heully, Jean-Louis, Barthelat, Jean-Claude, Daudey, Jean-Pierre

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Spectroscopic and theoretical studies of the excited states of fenofibric acid and ketoprofen in relation with their photosensitizing properties von Lhiaubet, Virginie, Gutierrez, Fabien, Penaud–Berruyer, Florence, Amouyal, Edmond, Daudey, Jean-Pierre, Poteau, Romuald, Chouini–Lalanne, Nadia, Paillous, Nicole

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Ab Initio Calculations of the Magnetic Coupling between a Ni(II) Ion and Two Nitroxide Radicals in cis and trans Positions von SUAUD, Nicolas, BOLVIN, Hélène, DAUDEY, Jean-Pierre

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Theoretical study of the potential curves for the Mg-Ar system: Application of a non-symmetric approach for the calculation of dispersion energies von Hliwa, Mohamed, Daudey, Jean-Pierre

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Direct theoretical ab initio calculations in exchange coupled copper(II) dimers: influence of the choice of the atomic basis set on the singlet-triplet splitting in modeled and rea... von DE LOTH, P, DAUDEY, J.-P, ASTHEIMER, H, WALZ, L, HAASE, W

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