Jean-Paul Malrieu, Ph.D.

Chemistry Université de Toulouse, Toulouse, Occitanie, France 
Theoretical Chemistry
"Jean-Paul Malrieu"
Mean distance: 10.88


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Bernard Pullman grad student 1967 Universite de Paris -Sorbonne
 ( Contribution à l'étude théorique des propriétés physicochimiques des molécules excitées ou ionisées)
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David G, Ben Amor N, Zeng T, et al. (2022) Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C rings. The Journal of Chemical Physics. 156: 224104
David G, Ferré N, Trinquier G, et al. (2020) Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations. The Journal of Chemical Physics. 153: 054120
Ben Amor N, Noûs C, Trinquier G, et al. (2020) Spin polarization as an electronic cooperative effect. The Journal of Chemical Physics. 153: 044118
Garniron Y, Applencourt T, Gasperich K, et al. (2019) Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs. Journal of Chemical Theory and Computation
Gendron F, Autschbach J, Malrieu JP, et al. (2018) Magnetic Coupling in the Ce(III) Dimer Ce(COT). Inorganic Chemistry
Trinquier G, David G, Malrieu JP. (2018) Qualitative Views on the Polyradical Character of Long Acenes. The Journal of Physical Chemistry. A
Krüger J, Eisenhut F, Skidin D, et al. (2018) Electronic Resonances and Gap Stabilization of Higher Acenes on a Gold Surface. Acs Nano
Trinquier G, Malrieu JP. (2017) Extending the Domain of Application of Clar's Sextets. The Journal of Physical Chemistry. A
Giner E, Angeli C, Garniron Y, et al. (2017) A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves. The Journal of Chemical Physics. 146: 224108
Trinquier G, Malrieu JP. (2017) Spreading out spin density in polyphenalenyl radicals. Physical Chemistry Chemical Physics : Pccp
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