Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects
Giner, E., Angeli, C., Scemama, A., Malrieu, J.-P.
Published in Computational and theoretical chemistry (15.09.2017)
Published in Computational and theoretical chemistry (15.09.2017)
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Journal Article
Comment on "about the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error" [J. Chem. Phys. 123, 164110 (2005)]
Adamo, C, Barone, V, Bencini, A, Broer, R, Filatov, M, Harrison, N M, Illas, F, Malrieu, J P, Moreira, I de P R
Published in The Journal of chemical physics (14.03.2006)
Published in The Journal of chemical physics (14.03.2006)
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Journal Article
Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling
Caballol, R, Castell, O, Illas, F, de P. R. Moreira, I, Malrieu, J. P
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.10.1997)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.10.1997)
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Journal Article
Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism
TERENCIO, T, BASTARDIS, R, SUAUD, N, MAYNAU, D, BONVOISIN, J, MALRIEU, J. P, CALZADO, C. J, GUIHERY, N
Published in Physical chemistry chemical physics : PCCP (01.01.2011)
Published in Physical chemistry chemical physics : PCCP (01.01.2011)
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Journal Article
A local contracted treatment of single and double excitations
Reinhardt, P, Zhang, H, Ma, J, Malrieu, J-P
Published in The Journal of chemical physics (28.10.2008)
Published in The Journal of chemical physics (28.10.2008)
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Journal Article
A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism
Giner, E, David, G, Scemama, A, Malrieu, J P
Published in The Journal of chemical physics (14.02.2016)
Published in The Journal of chemical physics (14.02.2016)
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Journal Article
Parity law of the singlet-triplet gap in graphitic ribbons
AL HAJJ, M, ALET, F, CAPPONI, S, LEPETIT, M. B, MALRIEU, J.-P, TODO, S
Published in The European physical journal. B, Condensed matter physics (01.06.2006)
Published in The European physical journal. B, Condensed matter physics (01.06.2006)
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Journal Article
Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers
CALZADO, C. J, MALRIEU, J.-P
Published in The European physical journal. B, Condensed matter physics (01.06.2001)
Published in The European physical journal. B, Condensed matter physics (01.06.2001)
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Journal Article
Localized orbitals in nonmetallic ring systems
Reinhardt, P., Malrieu, J.-P., Povill, À., Rubio, J.
Published in International journal of quantum chemistry (1998)
Published in International journal of quantum chemistry (1998)
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Journal Article
Ab initio direct calculation of the singlet-triplet separation in cupric acetate hydrate dimer
De Loth, P, Cassoux, P, Daudey, J. P, Malrieu, J. P
Published in Journal of the American Chemical Society (01.07.1981)
Published in Journal of the American Chemical Society (01.07.1981)
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Journal Article
Specific CI calculation of energy differences: Transition energies and bond energies
Miralles, Josefa, Castell, Oscar, Caballol, Rosa, Malrieu, Jean-Paul
Published in Chemical physics (01.05.1993)
Published in Chemical physics (01.05.1993)
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Journal Article
An iterative difference-dedicated configuration interaction. Proposal and test studies
García, V.M., Castell, O., Caballol, R., Malrieu, J.P.
Published in Chemical physics letters (02.06.1995)
Published in Chemical physics letters (02.06.1995)
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Journal Article
Looking at chemistry as a spin ordering problem
Maynau, D, Said, M, Malrieu, J. P
Published in Journal of the American Chemical Society (01.08.1983)
Published in Journal of the American Chemical Society (01.08.1983)
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Journal Article
Nonclassical distortions at multiple bonds
Trinquier, Georges, Malrieu, Jean Paul
Published in Journal of the American Chemical Society (01.09.1987)
Published in Journal of the American Chemical Society (01.09.1987)
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Journal Article