| Year |
Citation |
Score |
| 2022 |
David G, Ben Amor N, Zeng T, Suaud N, Trinquier G, Malrieu JP. Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C rings. The Journal of Chemical Physics. 156: 224104. PMID 35705394 DOI: 10.1063/5.0090129 |
0.364 |
|
| 2020 |
David G, Ferré N, Trinquier G, Malrieu JP. Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations. The Journal of Chemical Physics. 153: 054120. PMID 32770920 DOI: 10.1063/5.0011734 |
0.389 |
|
| 2020 |
Ben Amor N, Noûs C, Trinquier G, Malrieu JP. Spin polarization as an electronic cooperative effect. The Journal of Chemical Physics. 153: 044118. PMID 32752690 DOI: 10.1063/5.0011582 |
0.348 |
|
| 2019 |
Garniron Y, Applencourt T, Gasperich K, Benali A, Ferte A, Paquier J, Pradines B, Assaraf R, Reinhardt P, Toulouse J, Barbaresco P, Renon N, David G, Malrieu JP, Veril M, et al. Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs. Journal of Chemical Theory and Computation. PMID 31082265 DOI: 10.1021/Acs.Jctc.9B00176 |
0.551 |
|
| 2018 |
Gendron F, Autschbach J, Malrieu JP, Bolvin H. Magnetic Coupling in the Ce(III) Dimer Ce(COT). Inorganic Chemistry. PMID 30565926 DOI: 10.1021/Acs.Inorgchem.8B02771 |
0.312 |
|
| 2018 |
Trinquier G, David G, Malrieu JP. Qualitative Views on the Polyradical Character of Long Acenes. The Journal of Physical Chemistry. A. PMID 30067367 DOI: 10.1021/Acs.Jpca.8B03344 |
0.38 |
|
| 2018 |
Krüger J, Eisenhut F, Skidin D, Lehmann T, Ryndyk DA, Cuniberti G, Garcia F, Alonso JM, Guitian E, Pérez D, Peña D, Trinquier G, Malrieu JP, Moresco F, Joachim C. Electronic Resonances and Gap Stabilization of Higher Acenes on a Gold Surface. Acs Nano. PMID 30059612 DOI: 10.1021/Acsnano.8B04046 |
0.391 |
|
| 2017 |
Trinquier G, Malrieu JP. Extending the Domain of Application of Clar's Sextets. The Journal of Physical Chemistry. A. PMID 29271647 DOI: 10.1021/Acs.Jpca.7B11095 |
0.382 |
|
| 2017 |
Giner E, Angeli C, Garniron Y, Scemama A, Malrieu JP. A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves. The Journal of Chemical Physics. 146: 224108. PMID 29166052 DOI: 10.1063/1.4984616 |
0.47 |
|
| 2017 |
Trinquier G, Malrieu JP. Spreading out spin density in polyphenalenyl radicals. Physical Chemistry Chemical Physics : Pccp. PMID 28981127 DOI: 10.1039/C7Cp04930G |
0.371 |
|
| 2017 |
Garniron Y, Giner E, Malrieu JP, Scemama A. Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster. The Journal of Chemical Physics. 146: 154107. PMID 28433007 DOI: 10.1063/1.4980034 |
0.367 |
|
| 2017 |
Tenti L, Giner E, Malrieu J, Angeli C. Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes Computational and Theoretical Chemistry. 1116: 102-111. DOI: 10.1016/J.Comptc.2017.01.021 |
0.473 |
|
| 2016 |
Malrieu JP, Trinquier G. Can a Topological Approach Predict Spin-Symmetry Breaking in Conjugated Hydrocarbons? The Journal of Physical Chemistry. A. 120: 9564-9578. PMID 27933908 DOI: 10.1021/Acs.Jpca.6B07597 |
0.411 |
|
| 2016 |
Malrieu JP, Trinquier G. Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals. The Journal of Chemical Physics. 144: 211101. PMID 27276937 DOI: 10.1063/1.4953040 |
0.376 |
|
| 2016 |
Poidevin C, Malrieu JP, Trinquier G, Lepetit C, Allouti F, Alikhani ME, Chauvin R. Towards Magnetic Carbo-meric Molecular Materials. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26918954 DOI: 10.1002/Chem.201504493 |
0.304 |
|
| 2015 |
Trinquier G, Malrieu JP. Kekulé versus Lewis: when aromaticity prevents electron pairing and imposes polyradical character. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 814-28. PMID 25363598 DOI: 10.1002/Chem.201403952 |
0.443 |
|
| 2014 |
Trinquier G, Chilkuri VG, Malrieu JP. When a single hole aligns several spins: double exchange in organic systems. The Journal of Chemical Physics. 140: 204113. PMID 24880272 DOI: 10.1063/1.4878498 |
0.404 |
|
| 2014 |
Suaud N, Ruamps R, Malrieu JP, Guihéry N. Singly occupied MOs in mono- and diradical conjugated hydrocarbons: comparison between variational single-reference, π-fully correlated and Hückel descriptions. The Journal of Physical Chemistry. A. 118: 5876-84. PMID 24580130 DOI: 10.1021/Jp4120892 |
0.446 |
|
| 2013 |
Malrieu JP, Angeli C. The Møller-Plesset perturbation revisited: Origin of high-order divergences Molecular Physics. 111: 1092-1099. DOI: 10.1080/00268976.2013.788745 |
0.39 |
|
| 2013 |
Angeli C, Cimiraglia R, Malrieu JP. Non-orthogonal and orthogonal valence bond wavefunctions in the hydrogen molecule: The diabatic view Molecular Physics. 111: 1069-1077. DOI: 10.1080/00268976.2013.771803 |
0.373 |
|
| 2012 |
Suaud N, Ruamps R, Guihéry N, Malrieu JP. A Strategy to Determine Appropriate Active Orbitals and Accurate Magnetic Couplings in Organic Magnetic Systems. Journal of Chemical Theory and Computation. 8: 4127-4137. PMID 26605579 DOI: 10.1021/Ct300577Y |
0.376 |
|
| 2012 |
Coulaud E, Guihéry N, Malrieu JP, Hagebaum-Reignier D, Siri D, Ferré N. Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach. The Journal of Chemical Physics. 137: 114106. PMID 22998248 DOI: 10.1063/1.4752412 |
0.385 |
|
| 2012 |
Malrieu JP, Trinquier G. A recipe for geometry optimization of diradicalar singlet states from broken-symmetry calculations. The Journal of Physical Chemistry. A. 116: 8226-37. PMID 22838643 DOI: 10.1021/Jp303825X |
0.439 |
|
| 2012 |
Kepenekian M, Robert V, Boilleau C, Malrieu JP. A bottom-up valence bond derivation of excitation energies in 1D-like delocalized systems. Physical Chemistry Chemical Physics : Pccp. 14: 1381-8. PMID 22159185 DOI: 10.1039/C1Cp23390D |
0.427 |
|
| 2012 |
Zhang H, Malrieu JP, Ma H, Ma J. Implementation of renormalized excitonic method at ab initio level. Journal of Computational Chemistry. 33: 34-43. PMID 21956437 DOI: 10.1002/Jcc.21941 |
0.456 |
|
| 2012 |
Malrieu JP, Zhang H, Ma J. Is the dynamical polarization a significant part of the contribution of the triples to the correlation energy? Theoretical Chemistry Accounts. 131: 1-7. DOI: 10.1007/S00214-012-1156-4 |
0.377 |
|
| 2011 |
Trinquier G, Suaud N, Guihéry N, Malrieu JP. Designing magnetic organic lattices from high-spin polycyclic units. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3020-36. PMID 22021220 DOI: 10.1002/Cphc.201100311 |
0.352 |
|
| 2011 |
Hoyau S, Maynau D, Malrieu JP. A regionally contracted multireference configuration interaction method: general theory and results of an incremental version. The Journal of Chemical Physics. 134: 054125. PMID 21303110 DOI: 10.1063/1.3533777 |
0.391 |
|
| 2011 |
Qu Z, Zhang S, Liu C, Malrieu JP. Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain. The Journal of Chemical Physics. 134: 021101. PMID 21241073 DOI: 10.1063/1.3533363 |
0.426 |
|
| 2010 |
Monari A, Maynau D, Malrieu JP. Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems. The Journal of Chemical Physics. 133: 044106. PMID 20687632 DOI: 10.1063/1.3458642 |
0.447 |
|
| 2010 |
Trinquier G, Suaud N, Malrieu JP. Theoretical design of high-spin polycyclic hydrocarbons. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 8762-72. PMID 20572170 DOI: 10.1002/Chem.201000044 |
0.426 |
|
| 2010 |
Zhang H, Malrieu JP, Reinhardt P, Ma J. Improved version of a local contracted configuration interaction of singles and doubles with partial inclusion of triples and quadruples. The Journal of Chemical Physics. 132: 034108. PMID 20095729 DOI: 10.1063/1.3292605 |
0.632 |
|
| 2010 |
Malrieu JP, Zhang H, Ma J. Ability of a coupled electron pair approximation to treat single bond breakings Chemical Physics Letters. 493: 179-184. DOI: 10.1016/J.Cplett.2010.05.006 |
0.413 |
|
| 2010 |
Calzado CJ, Angeli C, Caballol R, Malrieu JP. Extending the active space in multireference configuration interaction calculations of magnetic coupling constants Theoretical Chemistry Accounts. 126: 185-196. DOI: 10.1007/S00214-009-0642-9 |
0.403 |
|
| 2009 |
Calzado CJ, Angeli C, Taratiel D, Caballol R, Malrieu JP. Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited. The Journal of Chemical Physics. 131: 044327. PMID 19655887 DOI: 10.1063/1.3185506 |
0.354 |
|
| 2009 |
Heully JL, Malrieu JP. Exploiting the flexibility of intermediate effective Hamiltonians Chemical Physics. 356: 76-85. DOI: 10.1016/J.Chemphys.2008.09.012 |
0.374 |
|
| 2008 |
Reinhardt P, Zhang H, Ma J, Malrieu JP. A local contracted treatment of single and double excitations. The Journal of Chemical Physics. 129: 164106. PMID 19045246 DOI: 10.1063/1.2996126 |
0.616 |
|
| 2008 |
Labèguerie P, Boilleau C, Bastardis R, Suaud N, Guihéry N, Malrieu JP. Is it possible to determine rigorous magnetic Hamiltonians in spin s = 1 systems from density functional theory calculations? The Journal of Chemical Physics. 129: 154110. PMID 19045179 DOI: 10.1063/1.2993263 |
0.417 |
|
| 2008 |
Angeli C, Malrieu JP. Aromaticity: an ab initio evaluation of the properly cyclic delocalization energy and the pi-delocalization energy distortivity of benzene. The Journal of Physical Chemistry. A. 112: 11481-6. PMID 18925730 DOI: 10.1021/Jp805870R |
0.424 |
|
| 2008 |
Ben Amor N, Maynau D, Malrieu JP, Monari A. Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states. The Journal of Chemical Physics. 129: 064112. PMID 18715056 DOI: 10.1063/1.2938371 |
0.42 |
|
| 2008 |
Pastore M, Helal W, Evangelisti S, Leininger T, Malrieu JP, Maynau D, Angeli C, Cimiraglia R. Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds? The Journal of Chemical Physics. 128: 174102. PMID 18465905 DOI: 10.1063/1.2911699 |
0.431 |
|
| 2007 |
Al Hajj M, Malrieu JP. On the spin gaps of conjugated hydrocarbon polymers. The Journal of Chemical Physics. 127: 144902. PMID 17935434 DOI: 10.1063/1.2764028 |
0.384 |
|
| 2007 |
Malrieu JP, Guihéry N, Calzado CJ, Angeli C. Bond electron pair: its relevance and analysis from the quantum chemistry point of view. Journal of Computational Chemistry. 28: 35-50. PMID 17109436 DOI: 10.1002/Jcc.20546 |
0.383 |
|
| 2007 |
De Moreira IPR, Calzado CJ, Malrieu JP, Illas F. A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: Application to cuprates New Journal of Physics. 9. DOI: 10.1088/1367-2630/9/10/369 |
0.372 |
|
| 2007 |
Malrieu JP, Lepetit C, Gicquel M, Heully JL, Fowler PW, Chauvin R. Evaluating the cyclic π-electron delocalization energy through a double cut of conjugated rings New Journal of Chemistry. 31: 1918-1927. DOI: 10.1039/B710550A |
0.383 |
|
| 2006 |
Moreira Ide P, Calzado CJ, Malrieu JP, Illas F. First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors. Physical Review Letters. 97: 087003. PMID 17026325 DOI: 10.1103/Physrevlett.97.087003 |
0.359 |
|
| 2006 |
Angeli C, Calzado CJ, Cimiraglia R, Malrieu JP. A convenient decontraction procedure of internally contracted state-specific multireference algorithms. The Journal of Chemical Physics. 124: 234109. PMID 16821909 DOI: 10.1063/1.2202738 |
0.412 |
|
| 2006 |
Heully JL, Malrieu JP. What would be the most relevant transcription of a CCSD(T) method into a dressed SDCI matrix? Journal of Molecular Structure: Theochem. 768: 53-62. DOI: 10.1016/J.Theochem.2006.05.004 |
0.413 |
|
| 2006 |
Angeli C, Cimiraglia R, Malrieu JP. A simple approximate perturbation approach to quasi-degenerate systems Theoretical Chemistry Accounts. 116: 434-439. DOI: 10.1007/S00214-006-0095-3 |
0.379 |
|
| 2006 |
Malrieu JP, Robert V. Evaluation of the aromatic contribution to the energy of periodic lattices Journal of Physical Organic Chemistry. 19: 10-17. DOI: 10.1002/Poc.992 |
0.369 |
|
| 2005 |
Al Hajj M, Malrieu JP, Guihéry N. Renormalized excitonic method in terms of block excitations: Application to spin lattices Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.224412 |
0.38 |
|
| 2005 |
Al Hajj M, Malrieu JP. Phase transitions in the Shastry-Sutherland lattice Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.094436 |
0.309 |
|
| 2005 |
Bordas E, Caballol R, Graaf CD, Malrieu JP. Toward a variational treatment of the magnetic coupling between centers with elevated spin moments Chemical Physics. 309: 259-269. DOI: 10.1016/J.Chemphys.2004.09.016 |
0.384 |
|
| 2004 |
Robert V, Malrieu JP. Relative importance of local and collective effects in the distortivity of one-dimensional chains. The Journal of Chemical Physics. 120: 8853-61. PMID 15267817 DOI: 10.1063/1.1701738 |
0.44 |
|
| 2004 |
Malrieu JP, Robert V. A local approach to delocalized electronic systems: semilocal evaluation of the cohesive energies of tight-binding Hamiltonians. The Journal of Chemical Physics. 120: 7374-82. PMID 15267647 DOI: 10.1063/1.1688756 |
0.468 |
|
| 2004 |
Al Hajj M, Malrieu JP. Self-consistent perturbative evaluation of ground-state energies: Application to cohesive energies of spin lattices Physical Review B - Condensed Matter and Materials Physics. 70: 1-9. DOI: 10.1103/Physrevb.70.184441 |
0.43 |
|
| 2004 |
Al Hajj M, Guihéry N, Malrieu JP, Wind P. Theoretical studies of the phase transition in the anisotropic two-dimensional square spin lattice Physical Review B - Condensed Matter and Materials Physics. 70: 094415-1-094415-6. DOI: 10.1103/Physrevb.70.094415 |
0.352 |
|
| 2004 |
Calzado CJ, Malrieu JP. Origin and evaluation of the four-spin operators in magnetic lattices Physical Review B - Condensed Matter and Materials Physics. 69: 944351-9443511. DOI: 10.1103/Physrevb.69.094435 |
0.402 |
|
| 2004 |
Evangelisti S, Guihéry N, Leininger T, Malrieu JP, Maynau D, Pitarch Ruiz JV, Suaud N, Angeli C, Cimiraglia R, Calzado CJ. Local orbitals for quasi-degenerate systems Journal of Molecular Structure: Theochem. 709: 1-10. DOI: 10.1016/J.Theochem.2003.12.054 |
0.394 |
|
| 2003 |
Cabrero J, de Graaf C, Bordas E, Caballol R, Malrieu JP. Role of the coordination of the azido bridge in the magnetic coupling of copper(II) binuclear complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 2307-15. PMID 12772305 DOI: 10.1002/Chem.200204167 |
0.346 |
|
| 2003 |
Angeli C, Calzado CJ, Cimiraglia R, Evangelisti S, Guihéry N, Malrieu JP, Maynau D. Localized Orbitals in a Multi-Reference Context Journal of Computational Methods in Sciences and Engineering. 3: 1-5. DOI: 10.3233/Jcm-2003-3102 |
0.332 |
|
| 2003 |
Calzado CJ, De Graaf C, Bordas E, Caballol R, Malrieu JP. Four-spin cyclic exchange in spin ladder cuprates Physical Review B - Condensed Matter and Materials Physics. 67: 1324091-1324094. DOI: 10.1103/Physrevb.67.132409 |
0.315 |
|
| 2003 |
Meller J, Malrieu JP, Heully JL. Size-consistent multireference configuration interaction method through the dressing of the norm of determinants Molecular Physics. 101: 2029-2041. DOI: 10.1080/0026897031000109329 |
0.359 |
|
| 2003 |
Angeli C, Calzado CJ, Cimiraglia R, Evangelisti S, Guihéry N, Leininger T, Malrieu JP, Maynau D, Pitarch Ruiz JV, Sparta M. The use of local orbitals in multireference calculations Molecular Physics. 101: 1389-1398. DOI: 10.1080/0026897031000082149 |
0.44 |
|
| 2003 |
Guihéry N, Malrieu JP, Evangelisti S. Orbital optimization: Density matrix-based procedure versus energy minimization Journal of Chemical Physics. 119: 11088-11094. DOI: 10.1063/1.1622925 |
0.428 |
|
| 2002 |
Moreira IDPR, Suaud N, Guihéry N, Malrieu JP, Caballol R, Bofill JM, Illas F. Derivation of spin hamiltonians from the exact hamiltonian: Application to systems with two unpaired electrons per magnetic site Physical Review B - Condensed Matter and Materials Physics. 66: 1344301-13443014. DOI: 10.1103/Physrevb.66.134430 |
0.404 |
|
| 2002 |
Cabrero J, Caballol R, Malrieu JP. Efficiency of a controlled use of Davidson's correction for the calculation of excitation energies: Vertical spectrum of trans-butadiene Molecular Physics. 100: 919-926. DOI: 10.1080/00268970110105433 |
0.437 |
|
| 2002 |
Angeli C, Cimiraglia R, Malrieu JP. n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants Journal of Chemical Physics. 117: 9138-9153. DOI: 10.1063/1.1515317 |
0.453 |
|
| 2002 |
Maynau D, Evangelisti S, Guihéry N, Calzado CJ, Malrieu JP. Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy Journal of Chemical Physics. 116: 10060-10068. DOI: 10.1063/1.1476312 |
0.433 |
|
| 2001 |
Rohmer MM, Strich A, Bénard M, Malrieu JP. Metal-metal bond length variability in Co(3)(dipyridylamide)(4)Cl(2): bond-stretch isomerism, crystal field effects, or spin transition process? A DFT study. Journal of the American Chemical Society. 123: 9126-34. PMID 11552821 DOI: 10.1021/Ja0103142 |
0.322 |
|
| 2001 |
Calzado CJ, Malrieu JP. Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters Physical Review B - Condensed Matter and Materials Physics. 63: 2145201-21452013. DOI: 10.1103/Physrevb.63.214520 |
0.345 |
|
| 2001 |
Malrieu JP, Guihéry N. Real-space renormalization group with effective interactions Physical Review B - Condensed Matter and Materials Physics. 63: 851101-8511010. DOI: 10.1103/Physrevb.63.085110 |
0.368 |
|
| 2001 |
Angeli C, Cimiraglia R, Malrieu JP. N-electron valence state perturbation theory: A fast implementation of the strongly contracted variant Chemical Physics Letters. 350: 297-305. DOI: 10.1016/S0009-2614(01)01303-3 |
0.401 |
|
| 2001 |
Guihéry N, Malrieu JP, Evangelisti S, Maynau D. Correlated description of multiple bonds using localized active orbitals Chemical Physics Letters. 349: 555-561. DOI: 10.1016/S0009-2614(01)01137-X |
0.394 |
|
| 2000 |
Calzado CJ, Malrieu JP, Cabrero J, Caballol R. Excitation Energy Dedicated Molecular Orbitals. Method and Applications to Magnetic Systems Journal of Physical Chemistry A. 104: 11636-11643. DOI: 10.1021/Jp0024975 |
0.454 |
|
| 2000 |
Angeli C, Cimiraglia R, Malrieu JP. On a mixed Møller-Plesset Epstein-Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction Chemical Physics Letters. 317: 472-480. DOI: 10.1016/S0009-2614(99)01458-X |
0.393 |
|
| 2000 |
Calzado CJ, Malrieu JP. Comparison between explicitly correlated and density functional theory calculations in mixed-valence model systems Chemical Physics Letters. 317: 404-413. DOI: 10.1016/S0009-2614(99)01388-3 |
0.384 |
|
| 1999 |
Moreira IdPR, Illas F, Calzado CJ, Sanz JF, Malrieu JP, Amor NB, Maynau D. Local character of magnetic coupling in ionic solids Physical Review B - Condensed Matter and Materials Physics. 59: R6593-R6596. DOI: 10.1103/Physrevb.59.R6593 |
0.321 |
|
| 1999 |
Calzado CJ, Sanz JF, Malrieu JP, Illas F. Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides Chemical Physics Letters. 307: 102-108. DOI: 10.1016/S0009-2614(99)00506-0 |
0.395 |
|
| 1998 |
Guihery N, Malrieu JP, Maynau D, Wind P. A statistical multireference state-specific dressing of configuration interaction matrices: Application to Heisenberg Hamiltonians Molecular Physics. 94: 209-216. DOI: 10.1080/00268979809482309 |
0.403 |
|
| 1998 |
Pérez-Casany MP, Nebot-Gil I, Sánchez-Marín J, Castell Marcos O, Malrieu JP. Vertical spectrum of ethene: Uncontracted versus contracted correlation methods and the role of the adapted molecular orbitals Chemical Physics Letters. 295: 181-188. DOI: 10.1016/S0009-2614(98)00933-6 |
0.435 |
|
| 1998 |
Miguel B, Wind P, Guihéry N, Malrieu JP. Approaching periodic systems by a self-consistent embedding of a finite cluster Chemical Physics Letters. 283: 77-85. DOI: 10.1016/S0009-2614(97)01295-5 |
0.354 |
|
| 1998 |
Albrecht M, Reinhardt P, Malrieu J. Ab initio correlation corrections to the Hartree-Fock quasi band-structure of periodic systems employing Wannier-type orbitals Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 100: 241-252. DOI: 10.1007/S002140050385 |
0.424 |
|
| 1998 |
Miguel B, Cousy M, Malrieu JP. Coupled cluster treatments of periodic systems from strongly localized reference functions: 1-D and 2-D spin and electron lattices International Journal of Quantum Chemistry. 67: 115-132. DOI: 10.1002/(Sici)1097-461X(1998)67:2<115::Aid-Qua6>3.0.Co;2-Y |
0.406 |
|
| 1997 |
Reguero M, Caballol R, Heully JL, Malrieu JP. Calculation of small transition energies from a dressed configuration interaction Chemical Physics Letters. 265: 621-628. DOI: 10.1016/S0009-2614(96)01476-5 |
0.418 |
|
| 1997 |
Zaitsevskii A, Malrieu JP. Spin-adapted multipartitioning perturbation theory Theoretical Chemistry Accounts. 96: 269-276. DOI: 10.1007/S002140050230 |
0.4 |
|
| 1996 |
Miguel B, Malrieu JP. Combining coupled-cluster and perturbative expansions through intermediate Hamiltonians: Theory and application to 1D and 2D spin lattices. Physical Review. B, Condensed Matter. 54: 1652-1661. PMID 9986009 DOI: 10.1103/Physrevb.54.1652 |
0.388 |
|
| 1996 |
Capponi S, Guihéry N, Malrieu JP, Miguel B, Poilblanc D. Bond alternation of polyacetylene as a spin-Peierls distortion Chemical Physics Letters. 255: 238-243. DOI: 10.1016/0009-2614(96)00350-8 |
0.405 |
|
| 1996 |
Zaitsevskii A, Malrieu JP. Multi-partitioning møller-plesset perturbation theory. A state-selective formulation Chemical Physics Letters. 250: 366-372. DOI: 10.1016/0009-2614(96)00020-6 |
0.397 |
|
| 1996 |
Guihery N, Maynau D, Malrieu JP. From quinoidal to diradical structure in substituted n-para-xylylene (n = 1, 2, 3) molecules. A Heisenberg Hamiltonian study Chemical Physics Letters. 248: 199-206. DOI: 10.1016/0009-2614(95)01294-X |
0.392 |
|
| 1995 |
Zaitsevskii A, Malrieu JP. Multi-partitioning quasidegenerate perturbation theory. A new approach to multireference Møller-Plesset perturbation theory Chemical Physics Letters. 233: 597-604. DOI: 10.1016/0009-2614(94)01503-N |
0.377 |
|
| 1995 |
Malrieu JP, Heully JL, Zaitsevskii A. Multiconfigurational second-order perturbative methods: Overview and comparison of basic properties Theoretica Chimica Acta. 90: 167-187. DOI: 10.1007/Bf01113846 |
0.378 |
|
| 1995 |
Malrieu J, Miguel B, Pelegatti A. Modified coupled cluster amplitudes International Journal of Quantum Chemistry. 56: 245-252. DOI: 10.1002/Qua.560560827 |
0.386 |
|
| 1995 |
Zaitsevskii A, Malrieu J. Second-order intermediate Hamiltonian method: Pilot applications to vertical excitations in ?-electron systems International Journal of Quantum Chemistry. 55: 117-125. DOI: 10.1002/Qua.560550206 |
0.463 |
|
| 1994 |
Malrieu JP, Daudey JP, Caballol R. Multireference self-consistent size-consistent singles and doubles configuration interaction for ground and excited states The Journal of Chemical Physics. 101: 8908-8921. DOI: 10.1063/1.468083 |
0.423 |
|
| 1994 |
Zaitsevskii A, Malrieu JP. The discontinuities of state-average MCSCF potential surfaces Chemical Physics Letters. 228: 458-462. DOI: 10.1016/0009-2614(94)00899-X |
0.4 |
|
| 1993 |
Daudey JP, Heully JL, Malrieu JP. Size-consistent self-consistent truncated or selected configuration interaction The Journal of Chemical Physics. 99: 1240-1254. DOI: 10.1063/1.465368 |
0.436 |
|
| 1993 |
Lepetit MB, Malrieu JP. A self-consistent, non-divergent evaluation of second-order correlation energies Chemical Physics Letters. 208: 503-510. DOI: 10.1016/0009-2614(93)87180-B |
0.395 |
|
| 1992 |
Pellegatti A, Malrieu JP. Metal-insulator phase transition of phosphorus treated through a magnetic approach. Physical Review. B, Condensed Matter. 46: 9946-9957. PMID 10002832 DOI: 10.1103/Physrevb.46.9946 |
0.312 |
|
| 1992 |
Heully JL, Malrieu JP. Four self-consistent dressing to achieve size-consistency of singles and doubles configuration interaction Chemical Physics Letters. 199: 545-550. DOI: 10.1016/0009-2614(92)85007-W |
0.373 |
|
| 1992 |
Caballol R, Malrieu JP. Direct selected configuration interaction using a hole-particle formalism Chemical Physics Letters. 188: 543-549. DOI: 10.1016/0009-2614(92)80863-7 |
0.364 |
|
| 1991 |
Oujia B, Malrieu JP. Valence-electron correlation in extended systems: A nonparametric exponential transformation of molecular orbitals into valence-bond wave functions. Physical Review. B, Condensed Matter. 44: 1480-1486. PMID 9999680 DOI: 10.1103/Physrevb.44.1480 |
0.313 |
|
| 1990 |
Sanchez de Meras A, Lepetit MB, Malrieu JP. Discontinuity of valence CASSCF wave functions around weakly avoided crossing between valence configurations Chemical Physics Letters. 172: 163-168. DOI: 10.1016/0009-2614(90)87291-X |
0.374 |
|
| 1990 |
Keltoum Kabbaj O, Lepetit MB, Malrieu JP. Inclusion of dynamical polarization effects is sufficient to obtain reliable energies and structures of He+ n clusters Chemical Physics Letters. 172: 483-486. DOI: 10.1016/0009-2614(90)80143-2 |
0.322 |
|
| 1989 |
Oujia B, Lepetit MB, Maynau D, Malrieu JP. Simple generation of an approximate internally correlated wave function from the Hartree-Fock approximation and its valence-bond decomposition. Physical Review. A. 39: 3289-3297. PMID 9901629 DOI: 10.1103/Physreva.39.3289 |
0.393 |
|
| 1989 |
Lepetit MB, Oujia B, Malrieu JP, Maynau D. From one-electron to correlated wave functions in extended systems: A valence-bond investigation. Physical Review. A. 39: 3274-3288. PMID 9901628 DOI: 10.1103/Physreva.39.3274 |
0.386 |
|
| 1988 |
Kabbaj OK, Volatron F, Malrieu JP. A nearly diabatic description of SN2 reactions: The collinear H3 - model Chemical Physics Letters. 147: 353-358. DOI: 10.1016/0009-2614(88)80248-3 |
0.37 |
|
| 1987 |
de Loth P, Malrieu JP, Maynau D. Polyazacetylene: Metallic conductor versus Mott insulator. Physical Review. B, Condensed Matter. 36: 3365-3367. PMID 9943251 DOI: 10.1103/Physrevb.36.3365 |
0.354 |
|
| 1987 |
Lepetit MB, Malrieu JP. Improving the convergence of the many-body perturbation expansion through a convenient summation of exclusion principle violating diagrams The Journal of Chemical Physics. 87: 5937-5948. DOI: 10.1063/1.453517 |
0.38 |
|
| 1986 |
Maynau D, Garcia-Bach M, Malrieu J. Foundation of Heisenberg Hamiltonians for systems with several active electrons per centre : acetylene and polyines Journal De Physique. 47: 207-216. DOI: 10.1051/Jphys:01986004702020700 |
0.38 |
|
| 1986 |
Karafiloglou P, Malrieu JP. The effect of electronic correlation on molecular wavefunctions Chemical Physics. 104: 383-398. DOI: 10.1016/0301-0104(86)85027-3 |
0.417 |
|
| 1985 |
Karafiloglou P, Malrieu J. Origin of the conical intersection between the singlet ionic excited surfaces of twisted ethylene Theoretica Chimica Acta. 67: 275-286. DOI: 10.1007/Bf00529299 |
0.417 |
|
| 1984 |
Gadea X, Maynau D, Malrieu J. Effective valence bond hamiltonian for the cations of conjugated hydrocarbons International Journal of Quantum Chemistry. 26: 1-20. DOI: 10.1002/Qua.560260102 |
0.428 |
|
| 1983 |
Jeung GH, Daudey JP, Malrieu JP. Theoretical study of the lowest potential curves of NaK Chemical Physics Letters. 94: 300-305. DOI: 10.1016/0009-2614(83)87092-4 |
0.382 |
|
| 1983 |
Said M, Malrieu JP. Styrene cis-trans photoisomerisation treated through a Heisenberg non-empirical hamiltonian Chemical Physics Letters. 102: 312-316. DOI: 10.1016/0009-2614(83)87047-X |
0.412 |
|
| 1983 |
Jeung G, Daudey JP, Malrieu JP. Theoretical study of the electronic states of calcium and calcium hydride Chemical Physics Letters. 98: 433-438. DOI: 10.1016/0009-2614(83)80082-7 |
0.337 |
|
| 1982 |
Nebot‐Gil I, Malrieu J. General occurrence of polar twisted minima in the ionic singlet excited surfaces of polyenes The Journal of Chemical Physics. 77: 2475-2482. DOI: 10.1063/1.444118 |
0.407 |
|
| 1981 |
Trinquier G, Malrieu JP, Daudey JP. AB initio study of the regular polyhedral molecules N4, P4, As4, N8, P8 and As8 Chemical Physics Letters. 80: 552-557. DOI: 10.1016/0009-2614(81)85076-2 |
0.324 |
|
| 1981 |
Nebot-Gil I, Malrieu J. CI calculations concerning the styrene cis-trans photoisomerization Chemical Physics Letters. 84: 571-574. DOI: 10.1016/0009-2614(81)80410-1 |
0.393 |
|
| 1981 |
Malrieu J. Comments about the representation of Rydberg and ionic excited states and their photochemistry Theoretica Chimica Acta. 59: 251-279. DOI: 10.1007/Bf00551354 |
0.383 |
|
| 1980 |
Spiegelmann F, Malrieu J. Ab initio calculations of intermolecular potentials Molecular Physics. 40: 1273-1284. DOI: 10.1080/00268978000102271 |
0.388 |
|
| 1980 |
Trinquier G, Malrieu J. The zwitterionic singlet excited state of ethylene as a singlet methylene dimer Chemical Physics Letters. 72: 328-333. DOI: 10.1016/0009-2614(80)80302-2 |
0.41 |
|
| 1979 |
Malrieu J, Trinquier G. Further investigations about the zwitterionic excited states of twisted conjugated molecules Theoretica Chimica Acta. 54: 59-72. DOI: 10.1007/Bf02394618 |
0.455 |
|
| 1978 |
Oliveros E, Riviere M, Teichteil C, Malrieu J. CI (CIPSI) calculations of the vertical ionization and excitation energies of the formamide molecule Chemical Physics Letters. 57: 220-223. DOI: 10.1016/0009-2614(78)80438-2 |
0.425 |
|
| 1977 |
Baraldi I, Bruni MC, Momicchioli F, Langlet J, Malrieu JP. Photochemical cis-trans isomerization of s-trans-1,3-pentadiene. A theoretical study Chemical Physics Letters. 51: 493-500. DOI: 10.1016/0009-2614(77)85409-2 |
0.556 |
|
| 1977 |
Langlet J, Daudey JP, Malrieu JP. An attempt to approach the solutions of the N-electron CNDO hamiltonian for conformational studies of conjugated systems Chemical Physics Letters. 45: 481-486. DOI: 10.1016/0009-2614(77)80070-5 |
0.649 |
|
| 1976 |
Szabo A, Langlet J, Malrieu JP. Length dependence of excitation energies in linear polyenes: Localized and delocalized descriptions Chemical Physics. 13: 173-179. DOI: 10.1016/0301-0104(76)80021-3 |
0.674 |
|
| 1975 |
Denis A, Langlet J, Malrieu JP. Delocalized and localized pictures of excited and ionized states - II. Polarization of the valence shell under a core ionization Theoretica Chimica Acta. 38: 49-63. DOI: 10.1007/Bf01046556 |
0.65 |
|
| 1974 |
Daudey JP, Langlet J, Malrieu JP. Localized ab initio analysis of an electrocyclic reaction Journal of the American Chemical Society. 96: 3393-3397. |
0.562 |
|
| 1973 |
Denis A, Langlet J, Malrieu JP. Orbital and excitonic descriptions of molecular excited and ionized states - I. Delocalization of the excitation Theoretica Chimica Acta. 29: 117-131. DOI: 10.1007/BF00529435 |
0.622 |
|
| 1972 |
Denis A, Malrieu J. Double perturbation calculations of spin-spin coupling constants using localized orbitals Molecular Physics. 23: 581-600. DOI: 10.1080/00268977200100571 |
0.417 |
|
| 1972 |
LANGLET J, MALRIEU J. ChemInform Abstract: ANALYSE ELEKTROCYCLISCHER RK. UNTER VERWENDUNG LOKALISIERTER ORBITALE Chemischer Informationsdienst. 3: no-no. DOI: 10.1002/Chin.197251168 |
0.57 |
|
| 1967 |
Malrieu J. General Second‐Order Perturbation Treatment of σ Spin Densities in Planar, Conjugated π Radicals The Journal of Chemical Physics. 46: 1654-1670. DOI: 10.1063/1.1840919 |
0.394 |
|
| Low-probability matches (unlikely to be authored by this person) |
| 2016 |
Giner E, Tenti L, Angeli C, Malrieu JP. The "Fermi hole" and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function. The Journal of Chemical Physics. 145: 124114. PMID 27782651 DOI: 10.1063/1.4963018 |
0.299 |
|
| 1978 |
Trinquier G, Malrieu J. Intramolecular xh⋯π hydrogen bonds. a quantum study of the conformation of ortho-ethylenic phenols and anilines Journal of Molecular Structure. 49: 155-170. DOI: 10.1016/0022-2860(78)87014-8 |
0.295 |
|
| 1989 |
Oujia B, Lepetit MB, Malrieu JP. From highly delocalized to strongly correlated domains through a unique MO into VB exponential transformation Chemical Physics Letters. 158: 559-563. DOI: 10.1016/0009-2614(89)87390-7 |
0.294 |
|
| 1990 |
Lepetit MB, Malrieu JP, Spiegelmann F. Toward a magnetic description of metals in terms of interstitial molecular orbitals: Exploiting the multiplicity of symmetry-broken Hartree-Fock solutions on small alkali-metal clusters. Physical Review. B, Condensed Matter. 41: 8093-8106. PMID 9993128 DOI: 10.1103/Physrevb.41.8093 |
0.292 |
|
| 2015 |
Trinquier G, Malrieu JP. Corrigendum: Kekulé versus Lewis: When Aromaticity Prevents Electron Pairing and Imposes Polyradical Character. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 17540. PMID 26599871 DOI: 10.1002/Chem.201503837 |
0.29 |
|
| 1999 |
Peris G, Planelles J, Malrieu JP, Paldus J. Perturbatively selected Cl as an optimal source for externally corrected CCSD Journal of Chemical Physics. 110: 11708-11716. DOI: 10.1063/1.479116 |
0.285 |
|
| 1977 |
Pelissier M, Malrieu JP. Theoretical calculation of the valence excited states of the AlH molecule The Journal of Chemical Physics. 67: 5963-5965. DOI: 10.1063/1.434807 |
0.282 |
|
| 1985 |
Ohanessian G, Durand G, Volatron F, Halwick P, Malrieu JP. Theoretical study of the AsN spectrum Chemical Physics Letters. 115: 545-548. DOI: 10.1016/0009-2614(85)85190-3 |
0.282 |
|
| 2017 |
Giner E, Angeli C, Scemama A, Malrieu J. Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects Computational and Theoretical Chemistry. 1116: 134-140. DOI: 10.1016/J.Comptc.2017.03.001 |
0.28 |
|
| 2020 |
David G, Trinquier G, Malrieu JP. Consistent spin decontamination of broken-symmetry calculations of diradicals. The Journal of Chemical Physics. 153: 194107. PMID 33218250 DOI: 10.1063/5.0029201 |
0.276 |
|
| 2008 |
Malrieu JP, Gicquel M, Fowler PW, Lepetit C, Heully JL, Chauvin R. Direct evaluation of cyclic contributions to the pi energy of conjugated hydrocarbons from strongly localized zero-order pictures. The Journal of Physical Chemistry. A. 112: 13203-14. PMID 18817362 DOI: 10.1021/Jp802839N |
0.275 |
|
| 1981 |
De Loth P, Cassoux P, Daudey JP, Malrieu JP. Ab initio direct calculation of the singlet-triplet separation in cupric acetate hydrate dimer Journal of the American Chemical Society. 103: 4007-4016. DOI: 10.1021/ja00404a007 |
0.275 |
|
| 1981 |
De Loth P, Cassoux P, Daudey JP, Malrieu JP. Ab initio direct calculation of the singlet-triplet separation in cupric acetate hydrate dimer Journal of the American Chemical Society. 103: 4007-4016. |
0.275 |
|
| 1978 |
Spiegelmann F, Malrieu J. Theoretical calculation of the excited states of the Ar2 dimer Chemical Physics Letters. 57: 214-219. DOI: 10.1016/0009-2614(78)80437-0 |
0.271 |
|
| 2013 |
Coulaud E, Malrieu JP, Guihéry N, Ferré N. Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations. Journal of Chemical Theory and Computation. 9: 3429-36. PMID 26584098 DOI: 10.1021/Ct400305H |
0.263 |
|
| 1998 |
Miguel B, Guihéry N, Malrieu JP, Wind P. Study of infinite polyacetylene from a Heisenberg Hamiltonian: Dimerization and lowest excitation energies Chemical Physics Letters. 294: 49-55. |
0.263 |
|
| 1994 |
Meller J, Heully JL, Malrieu JP. Size-consistent self-consistent combination of selected CI and perturbation theory Chemical Physics Letters. 218: 276-282. DOI: 10.1016/0009-2614(93)E1475-V |
0.259 |
|
| 2001 |
Angeli C, Cimiraglia R, Evangelisti S, Leininger T, Malrieu JP. Introduction of n-electron valence states for multireference perturbation theory Journal of Chemical Physics. 114: 10252. DOI: 10.1063/1.1361246 |
0.259 |
|
| 1985 |
Cimiraglia R, Malrieu JP, Persico M, Spiegelmann F. Quasi-diabatic states and dynamical couplings from ab initio CI calculations: A new proposal Journal of Physics B: Atomic and Molecular Physics. 18: 3073-3084. DOI: 10.1088/0022-3700/18/15/014 |
0.255 |
|
| 2015 |
Ferré N, Guihéry N, Malrieu JP. Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations. Physical Chemistry Chemical Physics : Pccp. 17: 14375-82. PMID 25690644 DOI: 10.1039/C4Cp05531D |
0.255 |
|
| 2000 |
Adamowicz L, Malrieu JP, Ivanov VV. New approach to the state-specific multireference coupled-cluster formalism Journal of Chemical Physics. 112: 10075-10084. DOI: 10.1063/1.481649 |
0.255 |
|
| 1984 |
SAID M, MAYNAU D, MALRIEU J, GARCIA BACH M. ChemInform Abstract: A NONEMPIRICAL HEISENBERG HAMILTONIAN FOR THE STUDY OF CONJUGATED HYDROCARBONS. GROUND-STATE CONFORMATIONAL STUDIES Chemischer Informationsdienst. 15. DOI: 10.1002/chin.198419070 |
0.25 |
|
| 1999 |
Wind P, Guihéry N, Malrieu JP. Approximation of an infinite periodic system by a self-consistent embedding of a finite cluster: The dressed-cluster method Physical Review B - Condensed Matter and Materials Physics. 59: 2556-2563. DOI: 10.1103/Physrevb.59.2556 |
0.248 |
|
| 1995 |
Meller J, Malrieu JP, Heully JL. Multireference self-consistent size-consistent configuration interaction method. A few applications to ground and excited states Chemical Physics Letters. 244: 440-447. DOI: 10.1016/0009-2614(95)00959-8 |
0.248 |
|
| 1997 |
Guihery N, Malrieu JP, Maynau D, Handrick K. Unexpected CASSCF bistability phenomenon International Journal of Quantum Chemistry. 61: 45-54. DOI: 10.1002/(Sici)1097-461X(1997)61:1<45::Aid-Qua5>3.0.Co;2-4 |
0.246 |
|
| 1996 |
Meller J, Malrieu JP, Caballol R. State-specific coupled cluster-type dressing of multireference singles and doubles configuration interaction matrix Journal of Chemical Physics. 104: 4068-4076. DOI: 10.1063/1.471220 |
0.239 |
|
| 1990 |
Caballol R, Malrieu JP. Improved non-valence virtual orbitals for CI calculations Chemical Physics. 140: 7-18. DOI: 10.1016/0301-0104(90)89043-P |
0.237 |
|
| 1976 |
Malrieu J. Les méthodes semi-empiriques de la chimie quantique : approximation ou modèles phénoménologiques? Journal De Chimie Physique. 73: 319-326. DOI: 10.1051/Jcp/1976730319 |
0.236 |
|
| 2006 |
Adamo C, Barone V, Bencini A, Broer R, Filatov M, Harrison NM, Illas F, Malrieu JP, Moreira Ide P. 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)]. The Journal of Chemical Physics. 124: 107101; author reply. PMID 16542105 DOI: 10.1063/1.2178791 |
0.235 |
|
| 1998 |
Malrieu JP. Quantum chemistry and its unachieved missions Journal of Molecular Structure: Theochem. 424: 83-91. DOI: 10.1016/S0166-1280(97)00233-9 |
0.235 |
|
| 1983 |
Gadea XF, Jeung GH, Pelissier M, Malrieu JP, Picque JL, Rahmat G, Verges J, Vetter R. Preliminary Investigations About the Cs*+H2 Collision Laser Chemistry. 2: 361-372. DOI: 10.1155/LC.2.361 |
0.23 |
|
| 1979 |
Malrieu JP, Spiegelmann F. Possible artifacts occurring in the calculation of intermolecular energies from delocalized pictures Theoretica Chimica Acta. 52: 55-66. DOI: 10.1007/BF00581701 |
0.227 |
|
| 1988 |
Rajzmann M, Spiegelmann F, Malrieu JP. Research of valence character HCI- states through nearly diabatic CI calculations The Journal of Chemical Physics. 89: 433-440. |
0.224 |
|
| 1978 |
Malrieu J, Maynau D. Un parcours initiatique au problème à n-corps, à l’intention des physico-chimistes. Proposition pédagogique Journal De Chimie Physique. 75: 31-42. DOI: 10.1051/Jcp/1978750031 |
0.222 |
|
| 2011 |
Terencio T, Bastardis R, Suaud N, Maynau D, Bonvoisin J, Malrieu JP, Calzado CJ, Guihéry N. Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism. Physical Chemistry Chemical Physics : Pccp. 13: 12314-20. PMID 21647490 DOI: 10.1039/c1cp20179d |
0.221 |
|
| 1982 |
TRINQUIER G, MALRIEU J. ChemInform Abstract: SILABUTADIENES AND THEIR SILYLENE ISOMERS. AN AB INITIO STUDY Chemischer Informationsdienst. 13. DOI: 10.1002/chin.198205059 |
0.22 |
|
| 1965 |
Malrieu J. Influence de la non-planéité de quelques composés hétérocycles aromatiques sur certaines propriétés électroniques Journal De Chimie Physique. 62: 485-493. DOI: 10.1051/Jcp/1965620485 |
0.219 |
|
| 2012 |
Malrieu JP. Single reference Coupled Cluster treatment of nearly degenerate problems: Cohesive energy of antiferromagnetic lattices of spin 1 centers Chemical Physics. 401: 130-135. DOI: 10.1016/j.chemphys.2011.11.005 |
0.218 |
|
| 1995 |
Goursot A, Malrieu JP, Salahub DR. Bonding in C2 and Be2: Broken symmetry and correlation in DFT solutions Theoretica Chimica Acta. 91: 225-236. DOI: 10.1007/Bf01114989 |
0.216 |
|
| 1993 |
Miralles J, Castell O, Caballol R, Malrieu JP. Specific CI calculation of energy differences: Transition energies and bond energies Chemical Physics. 172: 33-43. DOI: 10.1016/0301-0104(93)80104-H |
0.213 |
|
| 1988 |
Blaise P, Malrieu JP, Maynau D, Oujia B. Neutral eigenstates of extended systems: Resonance of neutral VB structures or perturbation of (neel states) spin waves? Journal of Molecular Structure: Theochem. 169: 469-486. DOI: 10.1016/0166-1280(88)80278-1 |
0.213 |
|
| 2023 |
Malrieu JP, Heully JL. From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments. The Journal of Chemical Physics. 159. PMID 37470425 DOI: 10.1063/5.0153416 |
0.207 |
|
| 2016 |
Giner E, David G, Scemama A, Malrieu JP. A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism Journal of Chemical Physics. 144. DOI: 10.1063/1.4940781 |
0.207 |
|
| 1981 |
Castex MC, Morlais M, Spiegelmann F, Malrieu JP. Comparison between experimentally and theoretically determined potential curves of the Ar2* lowest states The Journal of Chemical Physics. 75: 5006-5018. DOI: 10.1063/1.441890 |
0.206 |
|
| 1997 |
Sánchez-Marín J, Nebot-Gil I, Malrieu JP, Heully JL, Maynau D. Size-consistent single-reference methods for electronic correlation: A unified formulation through intermediate hamiltonian theory Theoretical Chemistry Accounts. 95: 215-241. |
0.205 |
|
| 2002 |
Calzado CJ, Cabrero J, Malrieu JP, Caballol R. Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations Journal of Chemical Physics. 116: 3985-4000. DOI: 10.1063/1.1446024 |
0.205 |
|
| 1996 |
Heully JL, Malrieu JP, Zaitsevskii A. On the origin of size inconsistency of the second-order state-specific effective Hamiltonian method Journal of Chemical Physics. 105: 6887-6891. |
0.204 |
|
| 1996 |
Heully JL, Malrieu JP, Nebot-Gil I, Sanchez-Marin J. Applicability of size-consistent self-consistent configuration interaction to excited states Chemical Physics Letters. 256: 589-594. DOI: 10.1016/0009-2614(96)00464-2 |
0.202 |
|
| 1998 |
Reinhardt P, Malrieu JP. On the perturbative estimates of the correlation energy from localized orbitals in periodic systems Journal of Chemical Physics. 109: 7632-7643. DOI: 10.1063/1.477385 |
0.201 |
|
| 2020 |
Ben Amor N, Trinquier G, Malrieu JP. Erratum: "Spin polarization as an electronic cooperative effect" [J. Chem. Phys. 153, 044118 (2020)]. The Journal of Chemical Physics. 153: 249901. PMID 33380111 DOI: 10.1063/5.0039315 |
0.2 |
|
| 1996 |
Adamowicz L, Caballol R, Malrieu JP, Meller J. A general bridge between configuration interaction and coupled-cluster methods: A multistate solution Chemical Physics Letters. 259: 619-626. DOI: 10.1016/0009-2614(96)00746-4 |
0.2 |
|
| 1997 |
García VM, Reguero M, Caballol R, Malrieu JP. On the quasidiabatic character of average natural orbitals Chemical Physics Letters. 281: 161-167. |
0.2 |
|
| 1994 |
Handrick K, Malrieu JP, Castell O. General strategy for the ab initio calculation of exchange coupling in polynuclear complexes The Journal of Chemical Physics. 101: 2205-2212. |
0.199 |
|
| 1991 |
Kabbaj OK, Lepetit MB, Malrieu JP, Sini G, Hiberty PC. SN2 reactions as two-state problems: Diabatic MO-CI calculations on Li3 -, Li2H-, Cl3 -, and ClCH3Cl- Journal of the American Chemical Society. 113: 5619-5627. |
0.199 |
|
| 1991 |
Blaise P, Breysse P, Henri-Rousseau O, Malrieu JP, Maynau D. The transferability of effective exchange integrals in the non-empirical effective valence bond Hamiltonian: A minimal basis study of Hn systems Journal of Molecular Structure: Theochem. 229: 219-247. DOI: 10.1016/0166-1280(91)90148-D |
0.195 |
|
| 1992 |
Garcia-Bach MA, Blaise P, Malrieu JP. Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian Physical Review B. 46: 15645-15651. DOI: 10.1103/PhysRevB.46.15645 |
0.195 |
|
| 1977 |
BRUNI MC, DAUDEY JP, LANGLET J, MALRIEU JP, MOMICCHIOLI F. ChemInform Abstract: EXTENT OF CHARGE SEPARATION IN SUDDENLY POLARIZED TWISTED EXCITED STATES OF LINEAR POLYENES Chemischer Informationsdienst. 8: no-no. DOI: 10.1002/chin.197733076 |
0.195 |
|
| 2015 |
Pradines B, Suaud N, Malrieu JP. In search of a rational dressing of intermediate effective hamiltonians. The Journal of Physical Chemistry. A. 119: 5207-17. PMID 25474414 DOI: 10.1021/jp509893r |
0.194 |
|
| 1991 |
Kabbaj OK, Lepetit MB, Malrieu JP, Sini G, Hiberty PC. SN2 reactions as two-state problems: diabatic MO-CI calculations on lithium (Li3-, Li2H-) and chlorine (Cl3-, ClCH3Cl-) Journal of the American Chemical Society. 113: 5619-5627. DOI: 10.1021/ja00015a015 |
0.193 |
|
| 1994 |
Povill A, Rubio J, Caballol R, Malrieu JP. The full-CI energy of the NH3 molecule in a DZP basis set Chemical Physics Letters. 218: 283-286. DOI: 10.1016/0009-2614(93)E1479-Z |
0.192 |
|
| 1987 |
Evangelisti S, Daudey JP, Malrieu JP. Qualitative intruder-state problems in effective Hamiltonian theory and their solution through intermediate Hamiltonians. Physical Review. A. 35: 4930-4941. PMID 9898117 DOI: 10.1103/PhysRevA.35.4930 |
0.192 |
|
| 2013 |
Coulaud E, Malrieu JP, Guihéry N, Ferré N. Additive decomposition of the physical components of the magnetic coupling from broken symmetry density functional theory calculations Journal of Chemical Theory and Computation. 9: 3429-3436. DOI: 10.1021/ct400305h |
0.189 |
|
| 2018 |
Malrieu J. Simulation et théorie : des rapports ambigus Reflets De La Physique. 42-44. DOI: 10.1051/Refdp/201856042 |
0.187 |
|
| 1976 |
Malrieu J. Near-stability of the transition energies calculated from the “intermediate” hartree-fock operator Chemical Physics Letters. 38: 357-361. DOI: 10.1016/0009-2614(76)85173-1 |
0.185 |
|
| 1970 |
Denis A, Malrieu JP. Correlation Effects on ππ* Transition Energies in the Series of Linear Polyenes. I. π Correlation Effects in the Minimal Basis Set The Journal of Chemical Physics. 52: 4762-4769. DOI: 10.1063/1.1673709 |
0.184 |
|
| 1999 |
Reinhardt P, Malrieu J. Correlation energies obtained from symmetry-adapted versus symmetry-broken Hartree–Fock solutions in a model delocalized one-dimensional system The Journal of Chemical Physics. 110: 755-761. DOI: 10.1063/1.478044 |
0.183 |
|
| 1991 |
Miralies J, Caballol R, Malrieu JP. Observable-dedicated molecular orbitals. I. Method and illustrations Chemical Physics. 153: 25-37. DOI: 10.1016/0301-0104(91)90003-C |
0.182 |
|
| 1990 |
Clotet A, Daudey JP, Malrieu JP, Rubio J, Spiegelmann F. The effect of dynamical correlation on the valence wavefunction of molecules: Dressed complete active space self-consistent field calculations Chemical Physics. 147: 293-307. DOI: 10.1016/0301-0104(90)85045-X |
0.18 |
|
| 1977 |
Teichteil C, Malrieu J, Barthelat J. Non-empirical pseudopotentials for molecular calculations Molecular Physics. 33: 181-197. DOI: 10.1080/00268977700103151 |
0.18 |
|
| 1997 |
Rubio J, Povill A, Malrieu JP, Reinhardt P. Direct determination of localized Hartree-Fock orbitals as a step toward N scaling procedures Journal of Chemical Physics. 107: 10044-10050. |
0.178 |
|
| 1982 |
Jeung GH, Malrieu JP, Daudey JP. Inclusion of core‐valence correlation effects in pseudopotential calculations. I. Alkali atoms and diatoms The Journal of Chemical Physics. 77: 3571-3577. DOI: 10.1063/1.444258 |
0.173 |
|
| 1998 |
Guihery N, Maynau D, Malrieu JP. Search for singlet-triplet bistabilities in conjugated hydrocarbons New Journal of Chemistry. 22: 281-286. |
0.172 |
|
| 2004 |
Al Hajj M, Guihéry N, Malrieu JP, Bocquillon B. Real space renormalization group with effective interactions: Applications to 2-D spin lattices European Physical Journal B. 41: 11-21. DOI: 10.1140/epjb/e2004-00288-4 |
0.172 |
|
| 1994 |
Malrieu JP, Nebot-Gil I, Sanchez-Marin J. Elementary presentation of self-consistent intermediate Hamiltonians and proposal of two totally dressed singles and doubles configuration interaction methods The Journal of Chemical Physics. 100: 1440-1449. |
0.172 |
|
| 1989 |
Lepetit MB, Malrieu JP, Pelissier M. Multiplicity of symmetry-broken Hartree-Fock solutions in multiple bonds and atomic clusters: An asymptotic view. Physical Review. A. 39: 981-991. PMID 9901333 DOI: 10.1103/PhysRevA.39.981 |
0.171 |
|
| 2008 |
Angeli C, Cimiraglia R, Malrieu JP. On the relative merits of non-orthogonal and orthogonal valence bond methods illustrated on the hydrogen molecule Journal of Chemical Education. 85: 150-158. |
0.17 |
|
| 2006 |
Al Hajj M, Alet F, Capponi S, Lepetit MB, Malrieu JP, Todo S. Parity law of the singlet-triplet gap in graphitic ribbons European Physical Journal B. 51: 517-522. DOI: 10.1140/epjb/e2006-00259-9 |
0.168 |
|
| 1983 |
MAYNAU D, SAID M, MALRIEU JP. ChemInform Abstract: LOOKING AT CHEMISTRY AS A SPIN ORDERING PROBLEM Chemischer Informationsdienst. 14. DOI: 10.1002/chin.198346070 |
0.167 |
|
| 1987 |
Komiha N, Daudey JP, Malrieu JP. Diabatic research of resonant states in MO-CI calculations of negative ions Journal of Physics B: Atomic and Molecular Physics. 20: 4375-4391. DOI: 10.1088/0022-3700/20/17/017 |
0.166 |
|
| 1998 |
Reinhardt P, Malrieu JP, Povill A, Rubio J. Localized orbitals in nonmetallic ring systems International Journal of Quantum Chemistry. 70: 167-180. |
0.166 |
|
| 1995 |
Nebot-Gil I, Sánchez-Marín J, Malrieu JP, Heully JL, Maynau D. Self-consistent intermediate Hamiltonians: A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing The Journal of Chemical Physics. 103: 2576-2588. |
0.163 |
|
| 1989 |
Lepetit MB, Malrieu JP, Trinquier G. Valence bond formulation of Hartree-Fock instability conditions for simple and multiple bonds Chemical Physics. 130: 229-239. DOI: 10.1016/0301-0104(89)87053-3 |
0.161 |
|
| 1982 |
TRINQUIER G, MALRIEU J, RIVIERE P. ChemInform Abstract: UNUSUAL BONDING IN TRANS-BENT DIGERMENE Chemischer Informationsdienst. 13. DOI: 10.1002/chin.198247001 |
0.161 |
|
| 1996 |
Adamowicz L, Malrieu JP. Muitireference self-consistent size-extensive state-selective configuration interaction Journal of Chemical Physics. 105: 9240-9247. |
0.161 |
|
| 2002 |
Adamowicz L, Malrieu JP, Ivanov VV. Alternative multi-reference state-specific coupled cluster wave functions International Journal of Molecular Sciences. 3: 522-549. |
0.16 |
|
| 1988 |
Maynau D, Malrieu JP. Metallic vs chemical bonding: A valence bond analysis of small Li n clusters wave functions The Journal of Chemical Physics. 88: 3163-3173. |
0.159 |
|
| 1987 |
Pellegatti A, Marinelli F, Roche M, Maynau D, Malrieu J. Generalization of Heisenberg Hamiltonians to non half-filled bands : a magneto-angular effective Hamiltonian for boron clusters Journal De Physique. 48: 29-43. DOI: 10.1051/jphys:0198700480102900 |
0.158 |
|
| 1983 |
Maynau D, Said M, Malrieu JP. Looking at chemistry as a spin ordering problem Journal of the American Chemical Society. 105: 5244-5252. DOI: 10.1021/ja00354a011 |
0.158 |
|
| 1993 |
Sanz JF, Malrieu JP. Direct determination of the effective electronic coupling in electron-transfer problems Journal of Physical Chemistry. 97: 99-106. |
0.157 |
|
| 1989 |
Malrieu JP, Trinquier G. Trans bending at double bonds. Occurrence and extent Journal of the American Chemical Society. 111: 5916-5921. |
0.157 |
|
| 1990 |
Trinquier G, Malrieu JP. Trans bending at double bonds. Scrutiny of various rationales through valence-bond analysis Journal of Physical Chemistry. 94: 6184-6196. |
0.156 |
|
| 2017 |
Suaud N, Malrieu J. Natural molecular orbitals: limits of a Lowdin's conjecture Molecular Physics. 115: 2684-2695. DOI: 10.1080/00268976.2017.1303207 |
0.154 |
|
| 1991 |
Malrieu JP, Salem L. The instantaneous image effect: A novel contribution to the mechanism of heterogeneous catalysis Catalysis Letters. 9: 287-296. DOI: 10.1007/Bf00773186 |
0.153 |
|
| 1993 |
Povill A, Caballol R, Rubio J, Malrieu JP. Size-consistent selected configuration interaction calculations. A few tests of efficiency Chemical Physics Letters. 209: 126-134. DOI: 10.1016/0009-2614(93)87213-M |
0.152 |
|
| 1998 |
García VM, Caballol R, Malrieu JP. Treatment of core-valence correlation effects through difference-dedicated configuration interaction: Application to the lowest electronic states of K, Rb, KH, RbH, and K2 Journal of Chemical Physics. 109: 504-511. DOI: 10.1063/1.476587 |
0.151 |
|
| 2010 |
Boilleau C, Suaud N, Bastardis R, Guihéry N, Malrieu JP. Possible use of DFT approaches for the determination of double exchange interactions Theoretical Chemistry Accounts. 126: 231-241. DOI: 10.1007/s00214-009-0671-4 |
0.151 |
|
| 1988 |
Lepetit MB, Pélissier M, Malrieu JP. Origins of the poor convergence of many-body perturbation theory expansions from unrestricted Hartree-Fock zeroth-order descriptions The Journal of Chemical Physics. 89: 998-1008. |
0.15 |
|
| 1970 |
Denis A, Malrieu JP. Correlation Effects on ππ* Transition Energies in the Series of Linear Polyenes. II. σπ Correlation Effects in the Minimal Basis Set The Journal of Chemical Physics. 52: 4769-4774. DOI: 10.1063/1.1673710 |
0.15 |
|
| 2000 |
Calzado CJ, Sanz JF, Malrieu JP. Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems Journal of Chemical Physics. 112: 5158-5167. |
0.148 |
|
| 1970 |
Denis A, Malrieu JP. Correlation Effects on ππ* Transition Energies in the Series of Linear Polyenes. III Dynamical Correlation Effects The Journal of Chemical Physics. 52: 6076-6089. DOI: 10.1063/1.1672910 |
0.148 |
|
| 2000 |
Jani Z, Malrieu JP. A multi-reference coupled cluster formalism for the study of the lowest eigenstates of Hubbard Hamiltonians Chemical Physics Letters. 329: 119-129. |
0.148 |
|
| 1989 |
Spiegelmann F, Blaise P, Malrieu JP, Maynau D. Electronic correlation and effective interactions in small alkali clusters Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 12: 341-346. DOI: 10.1007/BF01426968 |
0.147 |
|
| 1993 |
Ghailane R, Lepetit MB, Malrieu JP. Contribution of dynamical polarization to the binding energies of covalent bonds Journal of Physical Chemistry. 97: 94-98. |
0.147 |
|
| 1991 |
Trinquier G, Malrieu JP, Garcia-Cuesta I. Valence-bond reading of a correlated wave function. Bonding in diborane reappraised Journal of the American Chemical Society. 113: 6465-6473. |
0.146 |
|
| 2007 |
Calzado CJ, Malrieu JP, Maynau D. Approaches to dealing with high-sized polynuclear systems with ab initio methods Aip Conference Proceedings. 963: 291-294. DOI: 10.1063/1.2836065 |
0.146 |
|
| 1986 |
Durand G, Daudey J, Malrieu J. Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg+n and Mgn++n(n ≤ 5) Journal De Physique. 47: 1335-1346. DOI: 10.1051/jphys:019860047080133500 |
0.141 |
|
| 1996 |
García VM, Caballol R, Malrieu JP. Theoretical study of the ethylene electronic spectrum and extraction of an r-dependent Hubbard Hamiltonian Chemical Physics Letters. 261: 98-104. |
0.137 |
|
| 2001 |
Calzado CJ, Malrieu JP. Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers European Physical Journal B. 21: 375-381. DOI: 10.1007/s100510170181 |
0.137 |
|
| 1987 |
Trinquier G, Malrieu JP. Nonclassical distortions at multiple bonds Journal of the American Chemical Society. 109: 5303-5315. |
0.136 |
|
| 1996 |
Guihery N, Amor NB, Maynau D, Malrieu JP. Approximate size-consistent treatments of Heisenberg Hamiltonians for large systems Journal of Chemical Physics. 104: 3701-3708. |
0.135 |
|
| 2019 |
Hoffmann R, Malrieu JP. Simulation vs Understanding A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting. Angewandte Chemie (International Ed. in English). PMID 31675466 DOI: 10.1002/Anie.201902527 |
0.135 |
|
| 2003 |
Guihéry N, Malrieu JP. The double exchange mechanism revisited: An ab initio study of the [Ni 2(napy)4Br2]+ complex Journal of Chemical Physics. 119: 8956-8965. DOI: 10.1063/1.1614249 |
0.133 |
|
| 1995 |
Nebot-Gil I, Sanchez-Marin J, Heully JL, Malrieu JP, Maynau D. Eigenvalue problem formulation of coupled-cluster expansions through intermediate Hamiltonians Chemical Physics Letters. 234: 45-49. DOI: 10.1016/0009-2614(95)00026-Z |
0.132 |
|
| 1997 |
Caballol R, Castell O, Illas F, Moreira IDPR, Malrieu JP. Remarks on the proper use of the broken symmetry approach to magnetic coupling Journal of Physical Chemistry A. 101: 7860-7866. |
0.129 |
|
| 2012 |
Suaud N, Ruamps R, Guihéry N, Malrieu JP. A strategy to determine appropriate active orbitals and accurate magnetic couplings in organic magnetic systems Journal of Chemical Theory and Computation. 8: 4127-4137. DOI: 10.1021/ct300577y |
0.128 |
|
| 1984 |
Malrieu JP, Maynau D, Daudey JP. Magnetic model for alkali and noble metals: From diatoms to the solid state Physical Review B. 30: 1817-1832. DOI: 10.1103/PhysRevB.30.1817 |
0.127 |
|
| 1979 |
Oliveros E, Riviere M, Malrieu JP, Teichteil C. Theoretical exploration of the photochemical rearrangement of oxaziridines Journal of the American Chemical Society. 101: 318-322. DOI: 10.1021/ja00496a007 |
0.121 |
|
| 1992 |
Lepetit MB, Apr E, Malrieu JP, Dovesi R. Toward a magnetic description of metals in terms of interstitial molecular orbitals. II. One-dimensional infinite system: The lithium chain. Physical Review. B, Condensed Matter. 46: 12974-12980. PMID 10003336 DOI: 10.1103/PhysRevB.46.12974 |
0.121 |
|
| 1987 |
Sanchez-Marin J, Malrieu JP, Maynau D. Approximate solutions of Heisenberg Hamiltonians International Journal of Quantum Chemistry. 31: 903-925. DOI: 10.1002/qua.560310606 |
0.12 |
|
| 1992 |
Rubio J, Povill A, Illas F, Malrieu JP. A numerical test on the size consistency of some multireference configuration interaction approaches Chemical Physics Letters. 200: 559-566. DOI: 10.1016/0009-2614(92)80091-O |
0.119 |
|
| 2010 |
Trinquier G, Malrieu JP. Complementary views on the homopolar double-bond structure The Chemistry of Double-Bonded Functional Groups. 2: 1-52. DOI: 10.1002/9780470772249.ch1 |
0.119 |
|
| 1995 |
Treboux G, Maynau D, Malrieu JP. Combining molecular mechanics with quantum treatments for large conjugated hydrocarbons. 2. A geometry-dependent Heisenberg Hamiltonian Journal of Physical Chemistry. 99: 6417-6423. |
0.118 |
|
| 1998 |
Calzado CJ, Malrieu JP, Sanz JF. Physical factors governing the amplitude of the electron transfer integral in mixed-valence compounds Journal of Physical Chemistry A. 102: 3659-3667. |
0.116 |
|
| 1980 |
Daudey JP, Trinquier G, Barthelat JC, Malrieu JP. Decisive role of π conjugation in the central bond length shortening of butadiene Tetrahedron. 36: 3399-3401. DOI: 10.1016/0040-4020(80)80190-6 |
0.116 |
|
| 2014 |
Malrieu JP, Caballol R, Calzado CJ, de Graaf C, Guihéry N. Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians. Chemical Reviews. 114: 429-92. PMID 24102410 DOI: 10.1021/cr300500z |
0.116 |
|
| 1991 |
Trinquier G, Malrieu JP. Trends in electron-deficient bridges Journal of the American Chemical Society. 113: 8634-8647. |
0.115 |
|
| 1968 |
Millié P, Malrieu JP, Benaim J, Lallemand JY, Julia M. Researches in the indole series. XX. Quantum mechanical calculations and charge-transfer complexes of substituted indoles. Journal of Medicinal Chemistry. 11: 207-11. PMID 5654206 |
0.112 |
|
| 1993 |
Sanchez-Marin J, Maynau D, Malrieu JP. Adding the linked contributions of Triples and Quadruples to a size-consistent Singles and Doubles CI Theoretica Chimica Acta. 87: 107-127. DOI: 10.1007/BF01113533 |
0.111 |
|
| 2010 |
Chauvin R, Lepetit C, Fowler PW, Malrieu JP. The chemical roots of the matching polynomial. Physical Chemistry Chemical Physics : Pccp. 12: 5295-306. PMID 20372730 DOI: 10.1039/B923893J |
0.109 |
|
| 1986 |
Gadea FX, Spiegelmann F, Pelissier M, Malrieu JP. Theoretical study of an unusual reactive collision Cs(7p)+H 2→CsH+H. Diabatic approach of the collinear collision potential energy surfaces The Journal of Chemical Physics. 84: 4872-4881. |
0.109 |
|
| 1995 |
García VM, Castell O, Caballol R, Malrieu JP. An iterative difference-dedicated configuration interaction. Proposal and test studies Chemical Physics Letters. 238: 222-229. DOI: 10.1016/0009-2614(95)00438-A |
0.108 |
|
| 2002 |
Calzado CJ, Cabrero J, Malrieu JP, Caballol R. Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling Journal of Chemical Physics. 116: 2728-2747. DOI: 10.1063/1.1430740 |
0.106 |
|
| 1987 |
Pellegatti A, Marinelli F, Roche M, Maynau D, Malrieu JP. On the possible ferromagnetism of a linear chain of boron atoms Journal of Physics C: Solid State Physics. 20: 5141-5147. DOI: 10.1088/0022-3719/20/31/016 |
0.105 |
|
| 1988 |
Durand G, Daudey JP, Malrieu JP. The conflict between hole delocalisation and static plus dynamic polarisation in molecular cations: illustration on Mgn + clusters Theoretica Chimica Acta. 74: 299-309. DOI: 10.1007/BF00530227 |
0.098 |
|
| 2013 |
Malrieu JP. Proposal of multi-root multi-reference coupled cluster formalisms Molecular Physics. 111: 2451-2462. DOI: 10.1080/00268976.2013.793842 |
0.098 |
|
| 1990 |
Lepett MB, Malrieu JP. Interaction of s2 pairs in Be2 and C2: The UHF instability, symptom of an atomic promotion Chemical Physics Letters. 169: 285-291. DOI: 10.1016/0009-2614(90)85203-O |
0.097 |
|
| 1995 |
Goursot A, Malrieu JP, Salahub DR. Bonding in C Theoretica Chimica Acta. 91: 225. DOI: 10.1007/S002140050101 |
0.097 |
|
| 1995 |
Sánchez-Marín J, Nebot-Gil I, Maynau D, Malrieu JP. Totally dressed SDCI calculations: An application to HF and F2 Theoretica Chimica Acta. 92: 241-252. DOI: 10.1007/BF01125949 |
0.096 |
|
| 2019 |
Hoffmann R, Malrieu JP. Simulation vs Understanding A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience. Angewandte Chemie (International Ed. in English). PMID 31675458 DOI: 10.1002/Anie.201910285 |
0.095 |
|
| 2002 |
Cabrero J, Calzado CJ, Maynau D, Caballol R, Malrieu JP. Metal-ligand delocalization in magnetic orbitals of binuclear complexes Journal of Physical Chemistry A. 106: 8146-8155. DOI: 10.1021/jp0204410 |
0.091 |
|
| 1990 |
Blaise P, Spiegelmann F, Maynau D, Malrieu JP. Alkali-metal clusters: An s-band uncorrelated versus (s+p) highly correlated problem. Physical Review. B, Condensed Matter. 41: 5566-5577. PMID 9994436 DOI: 10.1103/PhysRevB.41.5566 |
0.091 |
|
| 1970 |
DENIS A, MALRIEU JP. ChemInform Abstract: KORRELATIONSEFFEKTE AUF PI-PI(*)-UEBERGANGSENERGIEN IN DER REIHE LINEARER POLYENE 1. MITT. PI-, 2. MITT. SIGMA-PI-KORRELATIONSEFFEKT BEIM MINIMAL-BASIS-SATZ Chemischer Informationsdienst. Organische Chemie. 1: no-no. DOI: 10.1002/chin.197032102 |
0.085 |
|
| 1988 |
Amarouche M, Durand G, Malrieu JP. A theoretical study of internal rearrangements and open channels for fission and mass exchanges in Xen + clusters Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 8: 289-294. DOI: 10.1007/BF01436953 |
0.081 |
|
| 2003 |
Smeyers YG, Malrieu JP. Theoretical Chemistry - A selection of papers from the Proceedings of the XXVIIth International Congress of Theoretical Chemistry of Latin Expression, Toulouse, Francia, September 3-8, 2001: Preface Journal of Molecular Structure: Theochem. 621: ix. DOI: 10.1016/S0166-1280(02)00526-2 |
0.078 |
|
| 1979 |
Malrieu JP. Size dependence of delocalized treatments of the correlation problem The Journal of Chemical Physics. 70: 4405-4412. DOI: 10.1063/1.437991 |
0.075 |
|
| 1984 |
Crepin C, Picque J, Rahmat G, Verges J, Vetter R, Gadea F, Pelissier M, Spiegelmann F, Malrieu J. A crossed-beam experimental study of the Cs(7p) + H2 → CsH + H reaction: From the fifth to the first potential surface without energy loss Chemical Physics Letters. 110: 395-399. DOI: 10.1016/0009-2614(84)85450-0 |
0.074 |
|
| 1989 |
Blaise P, Malrieu JP, Maynau D. bcc Alkali metals: Bulk, surface and chemisorption revisited through a magnetic approach Surface Science. 221: 513-533. DOI: 10.1016/0039-6028(89)90484-6 |
0.071 |
|
| 2014 |
Bérot M, Malrieu J, Bay F. An innovative strategy to create equivalent elements for modelling assembly points in joined structures Engineering Computations (Swansea, Wales). 31: 453-466. DOI: 10.1108/EC-05-2012-0095 |
0.071 |
|
| 2019 |
Hoffmann R, Malrieu JP. Simulation vs Understanding A Tension, in Quantum Chemistry and Beyond. PART B The March of Simulation, for Better or Worse. Angewandte Chemie (International Ed. in English). PMID 31675462 DOI: 10.1002/Anie.201910283 |
0.067 |
|
| 1965 |
Green JP, Malrieu JP. QUANTUM CHEMICAL STUDIES OF CHARGE-TRANSFER COMPLEXES OF INDOLES. Proceedings of the National Academy of Sciences of the United States of America. 54: 659-64. PMID 16591303 |
0.066 |
|
| 2013 |
Gopal Chilkuri V, Trinquier G, Ben Amor N, Malrieu JP, Guihéry N. In Search of Organic Compounds Presenting a Double Exchange Phenomenon. Journal of Chemical Theory and Computation. 9: 4805-15. PMID 26583399 DOI: 10.1021/ct4005855 |
0.063 |
|
| 2013 |
Gopal Chilkuri V, Trinquier G, Ben Amor N, Malrieu JP, Guihéry N. In search of organic compounds presenting a double exchange phenomenon Journal of Chemical Theory and Computation. 9: 4805-4815. DOI: 10.1021/ct4005855 |
0.063 |
|
| 2012 |
Malrieu J. Dire non ? Au nom de quoi ? Vst - Vie Sociale Et Traitements. 113: 17. DOI: 10.3917/vst.113.0017 |
0.061 |
|
| 1986 |
Spiegelmann F, Malrieu J, Maynau D, Zurru J. Comprendre et traiter la corrélation électronique dans les atomes et les molécules Journal De Chimie Physique. 83: 69-83. DOI: 10.1051/jcp/1986830069 |
0.06 |
|
| 2001 |
Ghailane R, Malrieu JP, Maynau D. Heisenberg hamiltonian for poly-ynes. Extraction and tests Journal of Physical Chemistry A. 105: 3365-3370. |
0.058 |
|
| 1988 |
Amarouche M, Durand G, Malrieu JP. Structure and stability of Xen + clusters The Journal of Chemical Physics. 88: 1010-1018. |
0.057 |
|
| 1994 |
Guihery N, Durand G, Lepetit MB, Malrieu JP. Bistability in molecular donor-acceptor complexes Chemical Physics. 183: 61-72. DOI: 10.1016/0301-0104(94)00033-6 |
0.054 |
|
| 1968 |
Malrieu J, Claverie P. Analyse des évaluations expérimentales du rôle du transfert de charge dans l’état fondamental des complexes moléculaires Journal De Chimie Physique. 65: 735-752. DOI: 10.1051/jcp/1968650735 |
0.05 |
|
| 2009 |
Bousseksou A, Hauser A, Malrieu JP. Introduction to papers dedicated to the 3rd International Symposium on Molecular Materials (MOLMAT) New Journal of Chemistry. 33: 1175-1176. DOI: 10.1039/b907209h |
0.04 |
|
| 1983 |
Evangelisti S, Daudey JP, Malrieu JP. Convergence of an improved CIPSI algorithm Chemical Physics. 75: 91-102. DOI: 10.1016/0301-0104(83)85011-3 |
0.035 |
|
| 1994 |
Malrieu JP. Coloured semantic networks for content analysis Quality & Quantity. 28: 55-81. DOI: 10.1007/BF01098726 |
0.016 |
|
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