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Publications dans des RICL

Publications dans des revues internationales à comité de lecture

1. M. Costas, T. Leininger, G.-H. Jeung et M. Bénard, Inorg. Chem. 31, 3317-3321 (1992). Electronic Structure and Bonding Energetic of a Complex Undergoing Intramolecular Disproportionation : Ab Initio Two-Configuration SCF and CI Investigation on O3ReReCl2 (H2 PCH2 PH2 )2.

2. T. Leininger, G.-H. Jeung, M.-M. Rohmer et M. Pélissier, Chem. Phys. Lett. 190, 342-348 (1992). Comparison of the Four Widely Used HF Pseudopotentials : the Group 1, 2 and 8 Atoms.

3. R. Wiest, T. Leininger, G.-H. Jeung et M. Bénard, J. Phys. Chem. 96, 10800-10804 (1992). Trioxorhenium as a Strong Acceptor Group : Ab initio CI Investigations on the Re-L Bonding in L-ReO complexes (L = C5H5, CH3, Cl, F, CF3).

4. T. Leininger, J.-F. Riehl, G.-H. Jeung et M. Pélissier, Chem. Phys. Lett. 205, 301-305 (1993). Comparison of the Widely Used HF Pseudo-Potentials : MH (M=Fe, Ru and Os).

5. T. Leininger, J.-F. Riehl, G.-H. Jeung et M. Pélissier, Chem. Phys. Lett. 220, 345-346 (1994). Reply to Comment on " Comparison of the Widely Used HF Pseudo-Potentials : MH (M=Fe, Ru and Os) ".

6. T. Leininger et G.-H. Jeung, Phys. Rev. A 49, 2415-2420 (1994). Calculation of Double-Well B Vibronic States of SrH.

7. T. Leininger et G.-H. Jeung, Phys. Rev. A 51, 1929-1935 (1995). Calculation of the Weakly Coupled (1) 1 and (2) 1 Twin States of KRb.

8. T. Leininger et G.-H. Jeung, J. Chem. Phys. 103, 3942-3949 (1995). Ab-Initio Calculation of Rovibronic Transition Spectra of CaH.

9. A. Yiannopoulou, K. Urbanski, S. Antonova, A. M. Lyyra, L. Li, T. An, T. J. Wang, B. Ji, X. T. Wang, W. C. Stwalley, T. Leininger et G.-H. Jeung, J. Chem. Phys. 103, 5898-5903 (1995). The 2 3g and 3 3g states of 7Li2 : Optical-optical Double Resonance Spectroscopy and ab initio Calculations.

10. T. Leininger, A. Nicklass, H. Stoll, M. Dolg et P. Schwerdtfeger, J. Chem. Phys. 105, 1052-1059 (1996). The Accuracy of the Pseudopotential Approximation. II. A Comparison of Various Core Sizes for In Pseudopotentials in Calculations for Spectroscopic Constants of InH, InF, InCl.

11. T. Leininger, A. Nicklass, W. Küchle, H. Stoll, M. Dolg et A. Bergner, Chem. Phys. Lett. 255, 274-280 (1996). The Accuracy of the Pseudopotential Approximation. III. Non-frozen-core Effects for Spectroscopic Constants of Alkali-Fluorides XF (X = K, Rb, Cs).

12. A. Yiannopoulou, T. Leininger, A. M. Lyyra et G.-H. Jeung, Int. J. Quantum Chem. 57, 575-585 (1996). Theoretically Calculated Rovibronic Transition Spectra of KRb.

13. T. Leininger, A. Nicklass, H. Stoll, A. Berning, H.-J. Werner et H.-J. Flad, Chem. Phys. 217, 19-27 (1997). Spin-Orbit Interaction in Heavy Group 13 Atoms and TlAr.

14. T. Leininger, H. Stoll et G.-H. Jeung, J. Chem. Phys. 106, 2541-2543 (1997). The 11 and 2 1 Twin States of KRb Revisited.

15. T. Leininger, H. Stoll, H.-J. Werner et A. Savin, Chem. Phys. Lett. 275, 151-160 (1997). Combining long-range Configuration Interaction with short-range Density Functionals.

16. V. Vallet, L. Maron, B. Schimmelpfennig, T. Leininger, C. Teichteil, O. Gropen, I. Grenthe et U. Wahlgren, J. Phys. Chem. A 103, 9285 (1999). On the Reduction Behaviour of the Early Actinyl Ions in Aqueous Solution.

17. V. Vallet, B. Schimmelpfennig, L. Maron, C. Teichteil, T. Leininger, O. Gropen, I. Grenthe et U. Wahlgren, Chem. Phys. 244, 185-193 (1999). Reduction of Uranyl by Hydrogen : an Ab Initio Study.

18. L. Maron, B. Schimmelpfennig, T. Leininger, V. Vallet, J.-L. Heully, C. Teichteil, O. Gropen et U. Wahlgren, Chem. Phys. 244, 195-201 (1999). Investigation of the Low-Lying Excited States of PuO.

19. T. Leininger et F. X. Gadéa, J. Phys. B : At. Mol. Opt. Phys. 33, 735-744 (2000). Ab Initio Calculations for Electron Attachment to Cl2.

20. T. Leininger, F. X. Gadéa et A. S. Dickinson, J. Phys. B : At. Mol. Opt. Phys. 33, 1805-1817 (2000). Broadening of the Sodium 568.8 nm, 589 nm, 615.4 nm and 819.4 nm Lines by Atomic Hydrogen.

21. I. I. Fabrikant, T. Leininger et F. X. Gadéa, J. Phys. B : At. Mol. Opt. Phys. 33(21), 4575-4580 (2000). Low-energy Dissociative Electron Attachment to Cl2 molecules.

22. M. Cizek, J. Horacek, A. Ch. Sergenton, D. Popovic, M. Allan, W. Domcke, T. Leininger et F. X. Gadéa, Phys. Rev. A 63(6), 062710/1-062710/14 (2001). Inelastic Low-energy Electron Collisions with the HBr and DBr molecule : Experiment and Theory.

23. G. I. Bendazzoli, S. Evangelisti et T. Leininger, Int. J. Quant. Chem. 85(3), 118-126 (2001). Convergence of the Orbital Expansion in a Correlated System : a Test Study on Positronium.

24. A. Ramirez-Solis, V. Vallet, Ch. Teichteil, T. Leininger et J.-P. Daudey, J. Chem. Phys. 115(7), 3201-3207 (2001). Accurate ab initio study on the spectroscopy of Ag and Ag+ including spin-orbit couplings aimed at molecular calculations.

25. F. X. Gadéa, T. Leininger et A. S. Dickinson, Euro. J. Phys. D 15, 215-255 (2001). Accurate calculation of the scattering length for the cooling of Hydrogen atoms by Lithium atoms.

26. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger et J.-P. Malrieu, J. Chem. Phys. 114(23), 10252-10264 (2001). Introduction of n-electron valence states for multireference pertubation theory.

27. R. Pollet, A. Savin, T. Leininger et H. Stoll, J. Chem. Phys. 116(4), 1250-1258 (2002). Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules.

28. F. X. Gadéa, T. Leininger et A. S. Dickinson, J. Chem. Phys. 117(15), 7122-7127 (2002). Calculated scattering length for spin-polarized metastable helium.

29. S. Evangelisti, T. Leininger et D. Maynau, Theochem 580, 39-46 (2002). A local approach to dynamical correlation.

30. T. Leininger, C. Angeli, S. Evangelisti, R. Cimiraglia et D. Maynau, Chem. Phys. Lett. 371(1-2), 49-55 (2003). Geometry optimization within a localized CAS-SCF approach.

31. S. Evangelisti et T. Leininger, Theochem 621(1-2), 43-50 (2003). Ionic Nitrogen Clusters.

32. R. Pollet, F Colonna, T. Leininger, H. Stoll, H.-J. Werner et A. Savin, Int. J. Quantum Chem. 91(2), 84-93 (2003). Exchange-Correlation Energies and Correlation Holes for Some Two- and Four-Electron Atoms along a Nonlinear Adiabatic Connection in Density Functional Theory.

33. O. J. Bennett, A. S. Dickinson, T. Leininger et F. X. Gadéa, Mon. Not. R. Astron. Soc. 341, 361-368 (2003). Radiative association in Li+H revisited : the role of quasi-bound states.

34. A. S. Dickinson, F. X. Gadéa et T. Leininger, J. Phys. B : At. Mol. Phys. 37, 587-593 (2003). Scattering lengths for spin-polarized metastable Helium-3 and Helium-4.

35. C. Angeli, C. J. Calzado, R. Cimiraglia, S. Evangelisti, N. Guihéry, T. Leininger, J.-P. Malrieu, D. Maynau, J.-V. Pitarch Ruiz et M. Sparta, Mol. Phys. 101(9), 1389-1398 (2003). The use of Local Orbitals in Multi-Reference calculations.

36. B. Bories, S. Evangelisti, T. Leininger et D. Maynau, Chem. Phys. Lett. 385, 225-230 (2004). Locality of the Reduced-Density-Matrices Cumulant Expansion : A Numerical Study.

37. A. I. Florescu, A. Suzor-Weiner, T. Leininger et F. X. Gadéa, Phys. Scripta 110, 172-177 (2004). Non-adiabatic mechanisms in dissociative recombination.

38. S. Evangelisti, N. Guihéry, T. Leininger, J.-P. Malrieu, D. Maynau, N. Suaud, J.-V. Pitarch Ruiz, C. Angeli, R. Cimiraglia et C. J. Calzado, J. Mol. Struct. (Theochem) 709, 1-10 (2004). Local Orbitals for Quasi-Degenerated Systems.

39. A. S. Dickinson, F. X. Gadéa et T. Leininger, Europhys. Lett. 70(3), 320-326 (2005). Photoassociation of metastable helium.

40. B. Bories, S. Evangelisti, D. Maynau et T. Leininger, Theor. Chem. Acc. 116(4-5), 462-471 (2006). Two-body reduced density-matrix reconstruction for van der Waals systems.

41. F. X. Gadéa et T. Leininger, Theor. Chem. Acc. 116(4-5), 566-575 (2006). Accurate ab initio calculations for LiH and its ions, LiH+ and LiH-.

42. W. Helal, S. Evangelisti, T. Leininger et D. Maynau, Lecture Notes in Computer Science 3980, 744-751 (2006). Ab-initio Multi-Reference Study of a Bistable Spiro Molecule.

43. E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi et A. Savin, Chem. Phys. 329(1-3), 276-282 (2006). A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods : Application to alkali-metal rare-gas dimers.

44. S. Boughdiri, B. Tangour, C. Teichteil, J.-C. Barthelat et T. Leininger, Chem. Phys. Lett. 462(1-3), 18-22 (2008). Revisiting the nature of the ZnO ground state : Influence of spin-orbit coupling.

45. E. Goll, T. Leininger, F. R. Manby, A. Mitrushchenkov, H.-J. Werner et H. Stoll, Phys. Chem. Chem. Phys. 10(23), 3353-3357 (2008). Local and density fitting approximations within the short-range/long-range hybrid scheme : application to large non-bonded complexes.

46. M. Pastore, H. Wissam, S. Evangelisti, T. Leininger, J.-P. Malrieu, D. Maynau, C. Angeli et R. Cimiraglia, J. Chem. Phys. 128(17), 174102-1/9 (2008). Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds ?

47. G. L. Bendazzoli, B. Deguilhem, S. Evangelisti, F. X. Gadéa, T. Leininger et A. Monari, Chem. Phys. 348(1-3), 83-88 (2008). On the calculation of high-spin states in the full configuration-interaction formalism.

48. M. Pastore, W. Helal, C. Angeli, S. Evangelisti, T. Leininger et R. Cimiraglia, J. Mol. Struct. THEOCHEM 896(1-3), 12-17 (2009). Application of a “charge-averaged” second order Multireference Perturbation Theory strategy to the study of a model Mixed-Valence compound.

49. B. Deguilhem, T. Leininger, F. X. Gadéa et A. S. Dickinson, J. Phys. B : At. Mol. Opt. Phys. 42, 015102/1-9 (2009). Photoassociation of He2 revisited.

50. W. Helal, S. Evangelisti, T. Leininger et D. Maynau, J. Comp. Chem. 30, 83-92 (2009). Ab-initio multireference study of an organic mixed-valence Spiro molecular system.

51. W. Helal, S. Evangelisti, T. Leininger et A. Monari, J. Phys. Chem. A 113(17), 5240-5245 (2009). Electronic Bistability in Linear Beryllium Chains.

52. C. Escure, T. Leininger et B. Lepetit, J. Chem. Phys. 130(24), 244305/1-10 (2009). Ab-initio study of methyl-bromide photodissociation in the A band.

53. C. Escure, T. Leininger et B. Lepetit, J. Chem. Phys. 130(24), 244306/1-8 (2009). Ab-initio study of valence and Rydberg states of CH3Br.

54. C. Escure, T. Leininger et B. Lepetit, Chem. Phys. Lett. 480, 62-66 (2009). Product vibrational distribution in CH3Br photodissociation.

55. M. Pastore, A. Monari, S. Evangelisti et T. Leininger, J. Phys. Chem. A 113(52), 14706-14710 (2009). Mixed Valence Character of Anionic Linear Beryllium Chains : A CAS-SCF and MR-CI Study.

56. S. Evangelisti, A. Monari, T. Leininger et Gian Luigi Bendazzoli, Chem. Phys. Lett. 496(4-6), 306-309 (2010). Beryllium Chains interacting with Graphene Nanoislands from Ferromagnetic to Anti-Ferromagnetic Ground States.

57. A. Monari, S. Evangelisti et T. Leininger, J. Chem. Phys. 133(12), 124301 (2010). Charge Transfer and Mixed-Valence behavior in Phtalocyanine-dimer Cations.

58. S. Chabbal, H. Stoll, H.-J. Werner et T. Leininger, Mol. Phys. 108(24), 3373-3382 (2010). Analytic gradients for the combined sr-DFT/lr-MP2 method : application to weakly bound systems.

59. S. Chabbal, D.Jacquemin, C. Adamo, H. Stoll et T. Leininger, J. Chem. Phys. 133(15), 151104 (2010). Communication : Bond length alternation of conjugated oligomers : Another step on the fifth rung of Perdew’s ladder of functional.

60. M. Verdicchio, S. Evangelisti, T. Leininger, J. Sánchez-Marín et A. Monari, Chem. Phys. Lett. 503(4-6), 215-219 (2011). Coupled-cluster study of ‘no-pair’ bonding in the tetrahedral Cu4 cluster.

61. M. El Khatib, S. Evangelisti, T. Leininger et G.-L. Bendazzoli, Phys. Chem. Chem. Phys. 14(45), 15666-15676 (2012). A theoretical study of closed polyacene structures.

62. M. Verdicchio, S. Evangelisti, T. Leininger et A. Monari, J. Chem. Phys. 136(9), 094301 (2012). On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu).

63. M. Verdicchio, G.-L. Bendazzoli, S. Evangelisti et T. Leininger, J. Phys. Chem. A 117(1), 192-199 (2013). Surprising Electronic Structure of the BeH- Dimer : a Full-Configuration-Interaction Study.

64. W. Helal, S. Evangelisti, T. Leininger et A. Monari, Chem. Phys. Lett. 568, 49-54 (2013). A FCI benchmark on beryllium dimer : The lowest singlet and triplet states.

65. O. Brea, M. El Khatib, C. Angeli, G. Bendazzoli, S. Evangelisti et T. Leininger, J. Chem. Theo. Comput. 5, 43 (2013). The behavior of the Position-Spread Tensor in Diatomic Systems.

66. M. El Khatib, T. Leininger, G. Bendazzoli et S. Evangelisti, Chem. Phys. Lett. 591, 58-63 (2014). Computing the Position-Spread tensor in the CAS-SCF formalism.

67. M. El Khatib, G.-L. Bendazzoli, S. Evangelisti, W. Helal, T. Leininger, L. Tenti et C. Angeli, J. Phys. Chem. A 118 (33), 6664-6673 (2014). Beryllium Dimer : A Bond Based on Non-Dynamical Correlation.

68. G.-L. Bendazzoli, M. El Khatib, S. Evangelisti et T. Leininger, J. Comput. Chem. 35(10), 802-808 (2014). The total Position Spread in mixed-valence compounds : A study on the H4+ model system.

69. M. El Khatib, S. Evangelisti, T. Leininger et G.-L. Bendazzoli, J. Mol. Mod. 20 (7), 2284 (2014). Partly saturated polyacene structures : a theoretical study.

70. M. El Khatib, O. Brea, E. Fertitta, G.-L. Bendazzoli, S. Evangelisti et T. Leininger, J. Chem. Phys. 142(9), 094113 (2015). The total position-spread tensor : Spin partition.

71. E. Fertitta , M. El Khatib, G.-L. Bendazzoli, B. Paulus, S. Evangelisti et T. Leininger, J. Chem. Phys. 143(24), 244308 (2015). The spin-partitioned total position-spread tensor : An Application to Heisenberg spin chains.

72. M. El Khatib, O. Brea, E. Fertitta, G.-L. Bendazzoli, S. Evangelisti, T. Leininger, B. Paulus, Theoret. Chem. Acc. 134, 29 (2015). Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor.

73. V. G. Chilkuri, S. Evangelisti, Stefano, T. Leininger et A. Monari, Adv. Cond. Matt. Phys., 475890 (2015). The Electronic Structure of Short Carbon Nanotubes : The Effects of Correlation.

74. N. F. Allard*, T. Leininger, F. X. Gadéa, V. Brousseau-Couture et P. Dufour, Astronomy & Astrophysics 588, A142 (2016). Asymmetry in the triplet 3p -4s Mg lines in cool DZ white dwarfs.

75. A. Huran, T. Leininger*, G. L. Bendazzoli et S. Evangelisti. Chem. Phys. Lett. 664, 120-126 (2016). Computing the position-spread tensor in the CAS-SCF formalism II : Spin partition.

76. O. Brea, M. El Khatib, G. L. Bendazzoli, S. Evangelisti* et T. Leininger, J. Phys. Chem. A 120(27), 5230-5238 (2016). The Spin-Partitioned Total-Position Spread Tensor : An Application To Diatomic Molecules.

77. S. Battaglia, N. Faginas-Lago, D. Andrae, S. Evangelisti et T. Leininger, J. Phys. Chem. A 121, 3746-3756 (2017). Increasing Radical Character of Large [n]cyclacenes Unveiled by Wave Function Theory.

78. S. Battaglia, S. Evangelisti, N. Faginas-Lago et T. Leininger, J. Mol. Mod. 23(10), 294 (2017). N3- azide anion confined inside finite-size carbon nanotubes.

79. S. Battaglia, H.-A. le, G. L. bendazzoli, N. Faginas-Lago, T. Leininger et S. Evangelisti, Int. J. Quant. Chem. DOI : 10.1002/qua.25569 (2017). A theoretical study on cyclacenes : Analytical tight-binding approach.

80. Y. B. Apriliyanto, A. Lombardi, S. Evangelisti, M. Bartolomei, T. Leininger, F. Pirani et N. Faginas-Lago, J. Phys. Chem. C, doi 10.1021/acs.jpca.7b12187. Carbon Dioxide and Nitrogen Separation by Multilayer Graphtriyne Membranes : A Molecular Dynamics Study.

81. A. Huran, N. Ben Amor, S. Evangelisti, H. Sophie, T. Leininger et V. Brumas, J. Phys. Chem. A, accepted. The electronic structure of beryllium chains.

82. A. Diaz-Marquez, S. Battaglia, G. L. Bendazzoli, S. Evangelisti, T. Leininger et J.A. Berger, J. Chem. Phys. 148(12), 124103 (2018) ;doi:10.1063/1.5017118. Signatures of Wigner localization in one-dimensional systems.

83. D. Bouet, A. Lecoq, S. Battaglia, S. Evangelisti, N. Faginas-Lago, T. Leininger et A. Lombardi, Mol. Phys., under revision. Distributed Gaussian Orbitals for Molecular Calculations : One-Electron Systems.

84. L. Cusinato, S. Evangelisti, A. Monari et T. Leininger, Adv. Cond. Matt. Phys.. 2018, 9097045/1-14, 2018. doi:10.1155/2018/9097045. The Electronic Structure of Graphene Nanoislands a CAS-SCF and NEVPT2 study.

85. L. Brooke, A. Diaz-Marquez, S. Evangelisti, T. Leininger, P.-F. Loos, N. Suaud et J. A. Berger, J. Mol. Mod., accepted (2018). Distributed gaussian orbitals for the description of electrons in an external potential.

86. E. Aragoa Valença, D. Moreno, S. Battaglia, G. L. Bendazzoli, J. A. Berger, S. Evangelisti, T. Leininger et N. Suaud, J. Mol. Mod., submitted (2018). The position spread tensor in periodic systems.

87. B. Chaglayan, A. Huran, V. Brumas, N. Ben Amor, T. Leininger et S. Evangelisti, Theoret. Chem. Acc., submitted (2018). Spherical Aromaticity in C8 and B4N4 cubic systems.

88. A. Segalina, A. Francé-Monerris, M. Pastore, T. Leininger, S. Evangelisti et A. Monari, Theoret. Chem. Acc. Submitted (2018). Conical intersection properties unraveled by the position spread tensor.

Conférences, congrès et colloques à communication (Conférences internationales à comité de lecture et actes publiées) :

89. M.-M. Rohmer, M. Costas, R. Ernenwein, J.-Y. Kempf, M. Ulmschneider, P. de Vaal, T. Leininger, G.-H. Jeung, R. Wiest et M. Bénard, Proceedings of the NATO ASI Workshop on "Relativistic and Electron Correlation Effects in Molecules and Solids", B:318, 283-314 (1994). Correlated and Non-Correlated Wave Functions for Organometallics.

90. S. Evangelisti et T. Leininger, Int. J. Quantum Chem. 106, 555 (2006). Preface to the special volume of proceedings of the EUCO-CC5 conference.

91. W. Helal, S. Evangelisti, T. Leininger et D. Maynau, AIP Conference Proceedings 1046, 3-6 (2008). Localized Multi-Reference Approach for Mixed-Valence Systems.

92. T. Leininger, F. X. Gadéa et N. F. Allard, in SF2A-2015 : Proceedings of the Annual meeting of the French Society of Astronomy and Astrophysics. Eds. : F. Martins, S. Boissier, V. Buat, L. Cambrésy, P. Petit, pp. 397-399 (2015). Theoretical analysis of the Mg(3 3P)-Mg(4 3S) line shape in cool DZ white dwarfs.

93. M. El Khatib, O. Brea, E. Fertitta, G. L. Bendazzoli, S. Evangelisti*, T. Leininger et B. Paulus, Proceedings of the 9th Congress On Electronic Structure : Principles and Applications (ESPA), Edited by M. F. Ruiz Lopez et F. J. O. Del Valle, Book Series : Highlights in Theoretical Chemistry Volume 11, pp 33-40 (2016). Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor.

94. S. Battaglia, S. Evangelisti, T. Leininger et N. Fagina-Lagos, ICCSA 2018 Proceedings, Lecture Notes in Computer Sciences, Springer. Accepted. Confinement of the Pentanitrogen Cation Inside Carbon Nanotubes

Articles de vulgarisation

95. T. Leininger et J. Toulouse, L’Actualité Chimique 382-383, 13-21 (2014). Relever le défi de la résolution de l’équation de Schrödinger.