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Jean-Paul Malrieu

Jean-Paul Malrieu

D-Index & Metrics

Chemistry

D-Index
67
Citations
21248
World Ranking
6776
National Ranking
232

Overview

Jean-Paul Malrieu is affiliated with Paul Sabatier University in France. Their research contributions primarily intersect the fields of Physics and Astronomy, Chemistry, and Materials Science. Within these disciplines, their work delves into several subfields including Atomic and Molecular Physics and Optics, Electronic, Optical and Magnetic Materials, Organic Chemistry, Spectroscopy, and Electrical and Electronic Engineering.

The research topics addressed by Malrieu encompass advanced chemical physics studies, magnetism in coordination complexes, synthesis and properties of aromatic compounds, molecular junctions and nanostructures, advanced NMR techniques and applications, photochemistry and electron transfer studies, as well as organic and molecular conductors research.

Malrieu's publication record includes a variety of recent papers, such as:

  • Consistent spin decontamination of broken-symmetry calculations of diradicals (2020, The Journal of Chemical Physics)
  • Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations (2020, The Journal of Chemical Physics)
  • Spin polarization as an electronic cooperative effect (2020, The Journal of Chemical Physics)
  • Understanding the impact of correlation on bond length alternation in polyenes (2021, Theoretical Chemistry Accounts)
  • Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C4n rings (2022, The Journal of Chemical Physics)

The frequent publication venues where Malrieu's work appears include:

  • The Journal of Chemical Physics
  • The Journal of Physical Chemistry A
  • Theoretical Chemistry Accounts

Among their recurring collaborators are Georges Trinquier, Grégoire David, Nadia Ben Amor, Nicolas Suaud, and Nathalie Guihéry, indicating sustained partnerships in various research projects.

Best Publications

  • Introduction of n-electron valence states for multireference perturbation theory

    C. Angeli;R. Cimiraglia;S. Evangelisti;T. Leininger

  • n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

    Celestino Angeli;Renzo Cimiraglia;Jean-Paul Malrieu

  • N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant

    Celestino Angeli;Renzo Cimiraglia;Jean-Paul Malrieu

  • Specific CI calculation of energy differences: Transition energies and bond energies

    Josefa Miralles;Oscar Castell;Rosa Caballol;Jean-Paul Malrieu

  • Convergence of an improved CIPSI algorithm

    Stefano Evangelisti;Jean-Pierre Daudey;Jean-Paul Malrieu

  • Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling

    R. Caballol and;O. Castell;F. Illas and;I. de P. R. Moreira

  • Nonclassical distortions at multiple bonds

    Georges Trinquier;Jean Paul Malrieu

  • Localized bond orbitals and the correlation problem: I. The perturbation calculation of the ground state energy

    S. Diner;J. P. Malrieu;P. Claverie

  • Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.

    Jean Paul Malrieu;Rosa Caballol;Carmen J. Calzado;Coen de Graaf

  • Ab initio direct calculation of the singlet-triplet separation in cupric acetate hydrate dimer

    P. De Loth;P. Cassoux;J. P. Daudey;J. P. Malrieu

  • Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling

    Carmen J. Calzado;Jesús Cabrero;Jean Paul Malrieu;Rosa Caballol

  • Localization and Delocalization in Quantum Chemistry

    Odilon Chalvet;Raymond Daudel;Simon Diner;Jean Paul Malrieu

  • Trans-bending at double bonds. Occurrence and extent

    Jean Paul Malrieu;Georges Trinquier

  • Localized bond orbitals and the correlation problem

    S. Diner;J. P. Malrieu;F. Jordan;M. Gilbert

  • Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations

    Carmen J. Calzado;Jesús Cabrero;Jean Paul Malrieu;Rosa Caballol

  • Size-consistent self-consistent truncated or selected configuration interaction

    Jean‐Pierre Daudey;Jean‐Louis Heully;Jean‐Paul Malrieu

  • Multi-partitioning quasidegenerate perturbation theory. A new approach to multireference Møller-Plesset perturbation theory

    Andréi Zaitsevskii;Jean-Paul Malrieu

  • Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs.

    Yann Garniron;Thomas Applencourt;Kevin Gasperich;Kevin Gasperich;Anouar Benali

  • An iterative difference-dedicated configuration interaction. Proposal and test studies

    V.M. García;O. Castell;R. Caballol;J.P. Malrieu

  • Localized bond orbitals and the correlation problem: II. Application to ?-electron systems

    J. P. Malrieu;P. Claverie;S. Diner

  • Inclusion of core‐valence correlation effects in pseudopotential calculations. I. Alkali atoms and diatoms

    G. H. Jeung;J. P. Malrieu;J. P. Daudey

Frequent Co-Authors

Francesc Illas
Francesc Illas University of Barcelona
Nicolas Ferré
Nicolas Ferré Aix-Marseille University
Dennis R. Salahub
Dennis R. Salahub University of Calgary
Carlo Adamo
Carlo Adamo Institut Universitaire de France
Peter Fulde
Peter Fulde Max Planck Society
Hermann Stoll
Hermann Stoll University of Stuttgart
Roberto Dovesi
Roberto Dovesi University of Turin
Michael Dolg
Michael Dolg University of Cologne
Christian Joachim
Christian Joachim Federal University of Toulouse Midi-Pyrénées

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