Jean-Paul Malrieu
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Explore the profile of Jean-Paul Malrieu including associated specialties, affiliations and a list of published articles.
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56
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181
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Recent Articles
1.
Trinquier G, Malrieu J
J Phys Chem A
. 2024 Dec;
129(1):119-133.
PMID: 39689045
Recent work has documented conjugate polycyclic hydrocarbons presenting unusual properties: accepting full on-bond electron pairing, they could be considered as closed-shell architectures, but their ground-state wave function is actually a...
2.
Gaspard L, Martins C, Malrieu J
J Phys Chem A
. 2024 Nov;
128(47):10272-10281.
PMID: 39546427
In quantum chemistry, single-reference Coupled Cluster theory, and its refinements introduced by Bartlett, has become a "gold-standard" predictive method for taking into account electronic correlations in molecules. In this article,...
3.
Trinquier G, David G, Veillon E, Malrieu J
J Phys Chem A
. 2024 May;
128(21):4252-4267.
PMID: 38748985
This work addresses a class of conjugated hydrocarbons that are expected to be singlet diradicals according to the topological Hückel Hamiltonian while possibly satisfying full on-bond electron pairing. These systems...
4.
Malrieu J, Heully J
J Chem Phys
. 2023 Jul;
159(3).
PMID: 37470425
The present paper reformulates and improves a previously proposed determinant-based second-order multi-reference perturbative formalism. Through a rather simple modification of the energy denominators, this formalism takes into account the interactions...
5.
David G, Ben Amor N, Zeng T, Suaud N, Trinquier G, Malrieu J
J Chem Phys
. 2022 Jun;
156(22):224104.
PMID: 35705394
C cyclacenes exhibit strong bond-alternation in their equilibrium geometry. In the two equivalent geometries, the system keeps an essentially closed-shell character. The two energy minima are separated by a transition...
6.
Erratum: "Spin polarization as an electronic cooperative effect" [J. Chem. Phys. 153, 044118 (2020)]
Ben Amor N, Trinquier G, Malrieu J
J Chem Phys
. 2020 Dec;
153(24):249901.
PMID: 33380111
No abstract available.
7.
David G, Trinquier G, Malrieu J
J Chem Phys
. 2020 Nov;
153(19):194107.
PMID: 33218250
Broken-symmetry calculations of diradicals exploit the mean-field energies of determinants that are not eigenfunctions of the Ŝ operator, the mean value of which is close to 1 for the m...
8.
David G, Ferre N, Trinquier G, Malrieu J
J Chem Phys
. 2020 Aug;
153(5):054120.
PMID: 32770920
Spin-polarization effects may play an important role in free radicals and in the magnetic coupling between radical centers. Starting from restricted open-shell calculations, i.e., a closed-shell description of the non-magnetic...
9.
Ben Amor N, Nous C, Trinquier G, Malrieu J
J Chem Phys
. 2020 Aug;
153(4):044118.
PMID: 32752690
Taking as an example the simple CH radical, this work demonstrates the cooperative character of the spin-polarization phenomenon of the closed-shell core in free radicals. Spin polarization of CH σ...
10.
Hoffmann R, Malrieu J
Angew Chem Int Ed Engl
. 2019 Nov;
59(31):12590-12610.
PMID: 31675466
We begin our tripartite Essay with a triangle of understanding, theory and simulation. Sketching the intimate tie between explanation and teaching, we also point to the emotional impact of understanding....