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J

Jean‐Paul Malrieu

universite de toulouse

51H-index
297Paper Count
1.3WCitation Count
Published Papers 53
Publication Date
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From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-07-20
err0
PREAI
errMalrieu, Jean-Paul; Heully, Jean-Louis
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Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C4n rings
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-06-09
err4
errOAAI
errDavid, Gregoire; Ben Amor, Nadia; Zeng, Tao; Suaud, Nicolas; Trinquier, Georges; Malrieu, Jean-Paul
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Spin polarization as an electronic cooperative effect (vol 153, 044118, 2020)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-12-22
err0
errOAAI
errBen Amor, Nadia; Trinquier, Georges; Malrieu, Jean-Paul
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Consistent spin decontamination of broken-symmetry calculations of diradicals
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-11-16
err15
PREAI
errDavid, Gregoire; Trinquier, Georges; Malrieu, Jean-Paul
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Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-08-06
err15
errOAAI
errDavid, Gregoire; Ferre, Nicolas; Trinquier, Georges; Malrieu, Jean-Paul
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Spin polarization as an electronic cooperative effect
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-07-28
err10
errOAAI
errBen Amor, Nadia; Nous, Camille; Trinquier, Georges; Malrieu, Jean-Paul
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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2020-05-27
err21
PREAI
errHoffmann, Roald; Malrieu, Jean-Paul
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Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-05-13
err134
errOAAI
errGarniron, Yann; Applencourt, Thomas; Gasperich, Kevin; Benali, Anouar; Ferte, Anthony; Paquier, Julien; Pradines, Barthelemy; Assaraf, Roland; Reinhardt, Peter; Toulouse, Julien; Barbaresco, Pierrette; Renon, Nicolas; David, Gregoire; Malrieu, Jean-Paul; Veril, Mickael; Caffarel, Michel; Loos, Pierre-Francois; Giner, Emmanuel; Scemama, Anthony
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Magnetic Coupling in the Ce(III) Dimer Ce2(COT)3
errINORGANIC CHEMISTRY
IF4.7
err2018-12-19
err13
errOAAI
errGendron, Frederic; Autschbach, Jochen; Malrieu, Jean-Paul; Bolvin, Helene
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Electronic Resonances and Gap Stabilization of Higher Acenes on a Gold Surface
errACS NANO
IF16
err2018-07-30
err37
PREAI
errKrueger, Justus; Eisenhut, Frank; Skidin, Dmitry; Lehmann, Thomas; Ryndyk, Dmitry A.; Cuniberti, Gianaurelio; Garcia, Fatima; Alonso, Jose M.; Guitian, Enrique; Perez, Dolores; Pena, Diego; Trinquier, Georges; Malrieu, Jean-Paul; Moresco, Francesca; Joachim, Christian
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Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2016-06-01
err11
errOAAI
errMalrieu, Jean-Paul; Trinquier, Georges
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Towards Magnetic Carbo-meric Molecular Materials
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2016-02-25
err10
PREAI
errPoidevin, Corentin; Malrieu, Jean-Paul; Trinquier, Georges; Lepetit, Christine; Allouti, Faycal; Alikhani, M. Esmail; Chauvin, Remi
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Kekule versus Lewis: When Aromaticity Prevents Electron Pairing and Imposes Polyradical Character
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2014-10-31
err43
PREAI
errTrinquier, Georges; Malrieu, Jean-Paul
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When a single hole aligns several spins: Double exchange in organic systems
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-05-29
err4
PREAI
errTrinquier, Georges; Chilkuri, Vijay Gopal; Malrieu, Jean-Paul
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In Search of Organic Compounds Presenting a Double Exchange Phenomenon
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2013-10-16
err7
PREAI
errChilkuri, Vijay Gopal; Trinquier, Georges; Ben Amor, Nadia; Malrieu, Jean-Paul; Guihery, Nathalie
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Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2013-07-01
err29
PREAI
errCoulaud, Esther; Malrieu, Jean-Paul; Guihery, Nathalie; Ferre, Nicolas
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A Strategy to Determine Appropriate Active Orbitals and Accurate Magnetic Couplings in Organic Magnetic Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2012-10-05
err35
PREAI
errSuaud, Nicolas; Ruamps, Renaud; Guihery, Nathalie; Malrieu, Jean-Paul
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Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2012-09-19
err29
PREAI
errCoulaud, Esther; Guihery, Nathalie; Malrieu, Jean-Paul; Hagebaum-Reignier, Denis; Siri, Didier; Ferre, Nicolas
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Implementation of Renormalized Excitonic Method at Ab Initio Level
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2011-09-29
err31
PREAI
errZhang, Hongjiang; Malrieu, Jean-Paul; Ma, Haibo; Ma, Jing
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A regionally contracted multireference configuration interaction method: General theory and results of an incremental version
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2011-02-07
err14
PREAI
errHoyau, Sophie; Maynau, Daniel; Malrieu, Jean-Paul
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Research Directions

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Co-authors
Cooperation Journals
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Roald Hoffmann
H-index: 131 · Papers: 1.0K
F
Francesc Illas
H-index: 92 · Papers: 1.1K
C
Carlo Adamo
H-index: 87 · Papers: 583
J
Jochen Autschbach
H-index: 84 · Papers: 868
G
Gianaurelio Cuniberti
H-index: 79 · Papers: 1.3K
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