Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting
Hoffmann, Roald, Malrieu, Jean‐Paul
Published in Angewandte Chemie International Edition (27.07.2020)
Published in Angewandte Chemie International Edition (27.07.2020)
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Journal Article
Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians
Malrieu, Jean Paul, Caballol, Rosa, Calzado, Carmen J, de Graaf, Coen, Guihéry, Nathalie
Published in Chemical reviews (08.01.2014)
Published in Chemical reviews (08.01.2014)
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A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves
Giner, Emmanuel, Angeli, Celestino, Garniron, Yann, Scemama, Anthony, Malrieu, Jean-Paul
Published in The Journal of chemical physics (14.06.2017)
Published in The Journal of chemical physics (14.06.2017)
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Journal Article
Understanding the impact of correlation on bond length alternation in polyenes
Suaud, Nicolas, Ben Amor, Nadia, Guihéry, Nathalie, Malrieu, Jean-Paul
Published in Theoretical chemistry accounts (01.08.2021)
Published in Theoretical chemistry accounts (01.08.2021)
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Journal Article
Spreading out spin density in polyphenalenyl radicals
Trinquier, Georges, Malrieu, Jean-Paul
Published in Physical chemistry chemical physics : PCCP (2017)
Published in Physical chemistry chemical physics : PCCP (2017)
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Journal Article
Theoretical Design of High-Spin Polycyclic Hydrocarbons
Trinquier, Georges, Suaud, Nicolas, Malrieu, Jean-Paul
Published in Chemistry : a European journal (02.08.2010)
Published in Chemistry : a European journal (02.08.2010)
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Journal Article
Implementation of renormalized excitonic method at ab initio level
Zhang, Hongjiang, Malrieu, Jean-Paul, Ma, Haibo, Ma, Jing
Published in Journal of computational chemistry (05.01.2012)
Published in Journal of computational chemistry (05.01.2012)
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Journal Article
Towards Magnetic Carbo-meric Molecular Materials
Poidevin, Corentin, Malrieu, Jean-Paul, Trinquier, Georges, Lepetit, Christine, Allouti, Faycal, Alikhani, M. Esmail, Chauvin, Remi
Published in Chemistry : a European journal (04.04.2016)
Published in Chemistry : a European journal (04.04.2016)
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Journal Article
When a single hole aligns several spins: double exchange in organic systems
Trinquier, Georges, Chilkuri, Vijay Gopal, Malrieu, Jean-Paul
Published in The Journal of chemical physics (28.05.2014)
Published in The Journal of chemical physics (28.05.2014)
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Journal Article