The LCPQ is based at the University of Toulouse. The research at LCPQ covers a large variety of topics dedicated to Theoretical-mostly Quantum- Chemistry and Theoretical Molecular Physics. The LCPQ is member of IRSAMC (The Institute of Research on Complex Atomic and Molecular Systems).

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[hal-02136446] Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters  (16/07/2019)  
This work aims at studying the influence of structural parameters on the computations of 93 Nb quadrupolar interaction and chemical shift parameters in various niobates using first-principles approaches. We demonstrate that some of the computed NMR parameters, especially the isotropic chemical shift and the quadrupolar coupling constant, may differ either the X-ray crystal structure or a relaxed structure are used for the calculation of the spectroscopic properties.

[hal-02161622] Infrared Spectra of Deprotonated Dicarboxylic Acids: IRMPD Spectroscopy and Empirical Valence‐Bond Modeling  (26/06/2019)  
[hal-02156273] Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes  (21/06/2019)  
[hal-02157296] Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians  (18/06/2019)  
[hal-02156152] Line Profiles of the Calcium I Resonance Line in Cool Metal-polluted White Dwarfs  (16/06/2019)