Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting von Hoffmann, Roald, Malrieu, Jean‐Paul

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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or Worse von Hoffmann, Roald, Malrieu, Jean‐Paul

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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience von Hoffmann, Roald, Malrieu, Jean‐Paul

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Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians von Malrieu, Jean Paul, Caballol, Rosa, Calzado, Carmen J, de Graaf, Coen, Guihéry, Nathalie

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Kekulé versus Lewis: When Aromaticity Prevents Electron Pairing and Imposes Polyradical Character von Trinquier, Georges, Malrieu, Jean-Paul

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Predicting the Open-Shell Character of Polycyclic Hydrocarbons in Terms of Clar Sextets von Trinquier, Georges, Malrieu, Jean-Paul

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From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments von Malrieu, Jean-Paul, Heully, Jean-Louis

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Consistent spin decontamination of broken-symmetry calculations of diradicals von David, Grégoire, Trinquier, Georges, Malrieu, Jean-Paul

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Qualitative Views on the Polyradical Character of Long Acenes von Trinquier, Georges, David, Grégoire, Malrieu, Jean-Paul

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Spin polarization as an electronic cooperative effect von Ben Amor, Nadia, Noûs, Camille, Trinquier, Georges, Malrieu, Jean-Paul

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Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations von David, Grégoire, Ferré, Nicolas, Trinquier, Georges, Malrieu, Jean-Paul

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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 von Giner, Emmanuel, Angeli, Celestino, Garniron, Yann, Scemama, Anthony, Malrieu, Jean-Paul

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n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants von Angeli, Celestino, Cimiraglia, Renzo, Malrieu, Jean-Paul

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Understanding the impact of correlation on bond length alternation in polyenes von Suaud, Nicolas, Ben Amor, Nadia, Guihéry, Nathalie, Malrieu, Jean-Paul

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Spreading out spin density in polyphenalenyl radicals von Trinquier, Georges, Malrieu, Jean-Paul

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Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals von Malrieu, Jean-Paul, Trinquier, Georges

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The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function von Giner, Emmanuel, Tenti, Lorenzo, Angeli, Celestino, Malrieu, Jean-Paul

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Theoretical Design of High-Spin Polycyclic Hydrocarbons von Trinquier, Georges, Suaud, Nicolas, Malrieu, Jean-Paul

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Implementation of renormalized excitonic method at ab initio level von Zhang, Hongjiang, Malrieu, Jean-Paul, Ma, Haibo, Ma, Jing

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Towards Magnetic Carbo-meric Molecular Materials von Poidevin, Corentin, Malrieu, Jean-Paul, Trinquier, Georges, Lepetit, Christine, Allouti, Faycal, Alikhani, M. Esmail, Chauvin, Remi

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