Jean–Paul Malrieu - Search Results

Year	Number of Results
2003	1
2004	2
2006	2
2007	2
2008	5
2009	1
2010	3
2011	5
2012	5
2013	3
2014	5
2015	4
2016	4
2017	3
2018	4
2019	2
2020	7
2022	1
2023	1
2024	0

1

Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience.

Hoffmann R, Malrieu JP. Hoffmann R, et al. Among authors: malrieu jp. Angew Chem Int Ed Engl. 2020 Aug 10;59(33):13694-13710. doi: 10.1002/anie.201910285. Epub 2020 Jun 23. Angew Chem Int Ed Engl. 2020. PMID: 31675458 Review.

2

Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting.

Hoffmann R, Malrieu JP. Hoffmann R, et al. Among authors: malrieu jp. Angew Chem Int Ed Engl. 2020 Jul 27;59(31):12590-12610. doi: 10.1002/anie.201902527. Epub 2020 May 27. Angew Chem Int Ed Engl. 2020. PMID: 31675466 Review.

3

Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or Worse.

Hoffmann R, Malrieu JP. Hoffmann R, et al. Among authors: malrieu jp. Angew Chem Int Ed Engl. 2020 Aug 3;59(32):13156-13178. doi: 10.1002/anie.201910283. Epub 2020 Jun 3. Angew Chem Int Ed Engl. 2020. PMID: 31675462 Review.

4

Spin polarization as an electronic cooperative effect.

Ben Amor N, Noûs C, Trinquier G, Malrieu JP. Ben Amor N, et al. Among authors: malrieu jp. J Chem Phys. 2020 Jul 28;153(4):044118. doi: 10.1063/5.0011582. J Chem Phys. 2020. PMID: 32752690

5

Magnetic Coupling in the Ce(III) Dimer Ce₂(COT)₃.

Gendron F, Autschbach J, Malrieu JP, Bolvin H. Gendron F, et al. Among authors: malrieu jp. Inorg Chem. 2019 Jan 7;58(1):581-593. doi: 10.1021/acs.inorgchem.8b02771. Epub 2018 Dec 19. Inorg Chem. 2019. PMID: 30565926

6

Consistent spin decontamination of broken-symmetry calculations of diradicals.

David G, Trinquier G, Malrieu JP. David G, et al. Among authors: malrieu jp. J Chem Phys. 2020 Nov 21;153(19):194107. doi: 10.1063/5.0029201. J Chem Phys. 2020. PMID: 33218250

7

Spreading out spin density in polyphenalenyl radicals.

Trinquier G, Malrieu JP. Trinquier G, et al. Among authors: malrieu jp. Phys Chem Chem Phys. 2017 Oct 18;19(40):27623-27642. doi: 10.1039/c7cp04930g. Phys Chem Chem Phys. 2017. PMID: 28981127

8

From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments.

Malrieu JP, Heully JL. Malrieu JP, et al. J Chem Phys. 2023 Jul 21;159(3):034110. doi: 10.1063/5.0153416. J Chem Phys. 2023. PMID: 37470425

9

Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations.

David G, Ferré N, Trinquier G, Malrieu JP. David G, et al. Among authors: malrieu jp. J Chem Phys. 2020 Aug 7;153(5):054120. doi: 10.1063/5.0011734. J Chem Phys. 2020. PMID: 32770920

10

Relative importance of local and collective effects in the distortivity of one-dimensional chains.

Robert V, Malrieu JP. Robert V, et al. Among authors: malrieu jp. J Chem Phys. 2004 May 8;120(18):8853-61. doi: 10.1063/1.1701738. J Chem Phys. 2004. PMID: 15267817

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