Jean-Paul Malrieu, Ph.D.
Affiliations: | Chemistry | Université de Toulouse, Toulouse, Occitanie, France |
Area:
Theoretical ChemistryWebsite:
http://www.iaqms.org/members/malrieu.phpGoogle:
"Jean-Paul Malrieu"Mean distance: 10.88 | S | N | B | C | P |
Parents
Sign in to add mentor| 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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Publications
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| Gaspard L, Martins C, Malrieu JP. (2024) Ordering Effect of Charge-Charge Repulsion in Doped Antiferromagnetic Lattices: A Coupled Cluster Study. The Journal of Physical Chemistry. A |
| Trinquier G, David G, Veillon E, et al. (2024) On Entangled Singlet Pure Diradicals. The Journal of Physical Chemistry. A |
| 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 |