Jean-Paul Malrieu, Ph.D.

Chemistry Université de Toulouse, Toulouse, Occitanie, France 
Theoretical Chemistry
"Jean-Paul Malrieu"
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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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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
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
Garniron Y, Giner E, Malrieu JP, et al. (2017) Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster. The Journal of Chemical Physics. 146: 154107
Poidevin C, Malrieu JP, Trinquier G, et al. (2016) Towards Magnetic Carbo-meric Molecular Materials. Chemistry (Weinheim An Der Bergstrasse, Germany)
Giner E, David G, Scemama A, et al. (2016) A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism Journal of Chemical Physics. 144
Ferré N, Guihéry N, Malrieu JP. (2015) Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations. Physical Chemistry Chemical Physics : Pccp. 17: 14375-82
Pradines B, Suaud N, Malrieu JP. (2015) In search of a rational dressing of intermediate effective hamiltonians. The Journal of Physical Chemistry. A. 119: 5207-17
Trinquier G, Malrieu JP. (2015) Kekulé versus Lewis: when aromaticity prevents electron pairing and imposes polyradical character. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 814-28
Trinquier G, Chilkuri VG, Malrieu JP. (2014) When a single hole aligns several spins: double exchange in organic systems. The Journal of Chemical Physics. 140: 204113
Suaud N, Ruamps R, Malrieu JP, et al. (2014) Singly occupied MOs in mono- and diradical conjugated hydrocarbons: comparison between variational single-reference, π-fully correlated and Hückel descriptions. The Journal of Physical Chemistry. A. 118: 5876-84
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