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TCMM


TCMM

Universiteit Hasselt - Knowledge in action

PUBLICATIONS

 

1.  M. Deleuze, J. Delhalle , J. M. Andre, Application ot the Green's Function Theory to the Calculation of Ionization Potentials of Model Oligomeric Systems, Int. J. Quantum Chem., 41 (1992), 243 - 255.
2.  M. Deleuze, J. Delhalle, B. T. Pickup, Second-Order Green's Function Calculations of the Ionization Potential of a (H2)7 Chain Embedded in a Homogeneous Electric Field , Theor. Chim. Acta, 82 (1992), 309 - 319.
3.  J. Delhalle, M. Deleuze, Insights into the Molecular Structure and Chemical Bonding of Regular Oligomers and Polymers from XPS Valence Spectra , J. Mol. Struct. (Theochem), 261 (1992), 187 - 202.
4.  M. Deleuze, J. Delhalle, B. T. Pickup, Second-Order Green's Function Study of Valence- Band Formation of Linear Alkanes , J. Electron. Spectrosc. Rel. Phenom., 60 (1992), 37-56.
5.  M. Deleuze, P. Horeczky, J. Delhalle, B. T. Pickup, Second-Order Green's Function Simulation of the Valence XPS Spectra of Unsaturated Hydrocarbons , Int. J. Quantum Chemistry Symp. 1992, 26 (1992), 31 - 53.
6.  M. Deleuze, J. Delhalle, B. T. Pickup, J.-L. Calais, Size-Consistency and Physical Interpretation of Many-Body Green's Function on Extended Chains , Phys. Rev. B, 46 (1992), 15668 - 15682.
7.  M. Deleuze, J. P. Denis, J. Delhalle, B. T. Pickup, Theoretical Study of Spectral Differences in the XPS Valence Bands of Poly(ethylene) Lamellae and Films , J. Phys. Chem., 97 (1993), 5115 - 5123.
8.  J. Delhalle, J. P. Denis, M. Deleuze, J. Riga, M. Dosiere, Evidence in the XPS Valence Band of the Fold Structure at the Surface of Polyethylene Lamellae , Chem. Phys. Lett, 210 (1993), 21 - 24
9.  M. Deleuze, J. Delhalle, B. T. Pickup, Diagonal 2ph-TDA Green's Function Simulation of the X-Ray Photoelectron Spectra of n-Alkanes : a Theoretical Search for Conformational Signatures , Chem. Phys., 175 (1993), 427 - 446.
10. M. Deleuze, J. Delhalle, B. T. Pickup, Diagonal 2ph-TDA Green's Function Simulation of the X-Ray Photoelectron Spectra of Cycloalkanes : a Theoretical Search for Conformational Signatures , J. Phys. Chem., 98 (1994), 2382 - 2397.
11. J. Riga, J. Delhalle, M. Deleuze, J. J. Pireaux, J. J. Verbist, An XPS Study of Alkane Chains Secondary Structure, Surf. Int. Anal., 22, (1994), 507 - 510.
12. I. Flamant, D. H. Mosley, M. Deleuze, J. M. Andre, J. Delhalle, Dependence of the Electronic Structure on the Chain Geometry in Stereoregular Polypropylene : an Exploratory Theoretical Study , Int. J. Quantum Chem., 528, (1994) 469 - 480.
13. M. Deleuze, J. Delhalle, B. T. Pickup , S. Svensson, Probing the Molecular Primary and Secondary Structures of Saturated Hydrocarbons by X-ray Photoionization Spectroscopy, J. Am. Chem. Soc, 116 (1994) 10715 - 10724 .
14. M. Deleuze, B. T. Pickup, J. Delhalle, Plane Wave and Orthogonalized Plane Wave Many- Body Green's Function Calculations of Photoionization Intensities , Mol. Phys., 83 (1995) 655 - 686.
15. M. Deleuze, J. Delhalle, B. T. Pickup, J.-L Calais, Size-Consistency and Size-Intensivity Aspects of Many-Body Green's Function Calculations on Polymers : Characterization of the Convergence of Direct Lattice Self-Energy Summations , Adv. Quantum Chem., 26 (1995), 35 - 98. 
16. M. Deleuze, D. H. Mosley, J. Delhalle, J.-M. Andre, Many-Body Green's Function Study of the Valence Band Formation of Polyoxymethylene, Physica Scripta 51 (1995), 111 - 125. 
17. M. Deleuze, M. J. Packer, B. T. Pickup, D. J. Wilton, Gauge Invariance of Linear Response Properties using the Perturbed Electron Propagator, J. Chem. Phys., 102 (1995), 6128 - 6144. 
18. M. Deleuze , B. T. Pickup, Size-Consistency and Size-Extensivity of Linear Response Properties using the Perturbed Electron Propagator, J. Chem. Phys., 102 (1995), 8967 - 8977. 
19. M. Deleuze, M. K. Scheller, L. S. Cederbaum, On the Size-Dependence of the Static Self- Energy in One-Particle Propagator Calculations, J. Chem. Phys., 103 (1995), 3578 - 3588. 
20. J.-L Calais, B. T. Pickup, M. S. Deleuze, J. Delhalle, Translational Symmetry and Many Electron Wavefunctions , Eur. J. Phys., 16 (1995), 179-186.
21. M. Deleuze , L. S. Cederbaum, Formation of Satellite Bands in the Ionization Spectra of Extended Systems , Phys. Rev. B, 53 (1996), 13326 - 13339. 
22. M. S. Deleuze, J. Delhalle, Theoretical Study of the X-ray Photoionization Spectra of Polycycloalkanes, Int. J. Quantum Chem., S30 (1996), 1505 - 1514. 
23. M. S. Deleuze , L. S. Cederbaum, Evidences for a Partial Breakdown of the Molecular Orbital Picture in the Inner Valence Spectra of Saturated Hydrocarbons , J. Chem. Phys., 105 (1996), 7583 - 7596.   
24. A.-S. Duwez, S. Di Paolo, J. Ghijsens, J. Riga, M. Deleuze, J. Delhalle, Surface Molecular Structure of Self-assembled Alkanethiols evidenced by UPS and Photoemission with Synchrotron Radiation, J. Phys. Chem. B, 101 (1997), 884 - 890. 
25. M. S. Deleuze, L. S. Cederbaum, Correlation Effects in the X-ray Photoionization Spectra of Ethylene, Butadiene , Hexatriene, Int. J. Quantum Chemistry, 63 (1997), 465 - 481 . 
26. M. S. Deleuze, B. T. Pickup The Coupled Perturbed Electron Propagator in the Two-particle- hole Tamm-Dankoff Approximation, Int. J. Quantum Chemistry, 63 (1997), 483 - 509. 
27. M. Deleuze, L. S. Cederbaum, On the Adequacy of the one-particle Picture of Ionization for Polymers, pp 77 - 90 in the Proceedings of the Second International Conference on Polymer-Solid Interfaces : from Model to Real Systems(ICPSI2 : J.J. Pireaux, J. Delhalle and P. Rudolf, Namur, Belgium, 1998). 
28. D. A. Leigh, A. Murphy, J. P. Smart, M. S. Deleuze, F. Zerbetto, Controlling the Frequency of Macrocyclic Rotation in Benzylic Amide [2] Catenane, J. Am. Chem. Soc., 120 (1998), 6458 - 6467. 
29. B. Paci, M. S. Deleuze, R. Caciuffo, J. Tomkimson, F. Ugozzoli, F. Zerbetto, Nuclear Motions of an Inclusion Complex of Calix[4]arene, J. Phys. Chem. A, 102 (1998), 6910 - 6915. 
30. W. Pang, R. Shang, J. Gao, N. Gao, X. Chen, M. S. Deleuze, Investigation of the Valence Electronic Structure of n-Butane using (e,2e) Spectroscopy, Chem. Phys. Lett., 296 (1998), 605 - 610. 
31. R. Caciuffo, A. D. Espoti, M. S. Deleuze, D. A. Leigh, A. Murphy, B. Paci, S. Parker and F. Zerbetto, Inelastic Neutron Scattering of Large Molecular Systems : A Case Study of a Benzylic Amide [2]Catenane, J. Chem. Phys. , 109 (1998), 11094 - 11100. 
32. A. Golod, M. S. Deleuze and L. S. Cederbaum, Valence Correlation Bands of Model Oligomers of Polyethylene : a Green's Function Study by the band-Lanczos Approach, J. Chem. Phys. , 110 (1999), 6014 - 6024. 
33. M. S. Deleuze and L. S. Cederbaum, "The New Challenges of the Theory of Ionization for Polymers and Solids", Advances in Quantum Chemistry, Vol. 35, 77-94, 1999 (Eds. J.R Sabin, M. C. Zerner, E. Brandas, J. V. Ortiz, and H. Kurtz.) (Academic Press, New York). 
34. M. Deleuze, F. Zerbetto and D. A. Leigh, How do Benzylic Amide [2] Catenane Rings Rotate ? , J. Am. Chem. Soc., 121, 1999, 2364-2379. 
35. M. S. Deleuze and F. Zerbetto, Modelling Buckminsterfullerene Spinning in (C60 )n clusters, J. Am. Chem. Soc., 121 (1999), 5281-5286. 
36. M. G. Giuffreda, M. S. Deleuze, J.-P. François, "Structural, Rotational, Vibrational and Electronic Properties of Ionized Carbon Clusters Cn+ (n-4-19)", J. Phys.Chem. A., 103 (1999), 5137-5151. 
37. M. S. Deleuze, M.G. Giuffreda, J-P. François, and L. S. Cederbaum, "Valence one-electron and shake up ionization bands of carbon clusters. I. The Cn (n=3,5,7,9) chains" , J. Chem. Phys. 111, 1999, 5851-5865. 
38. M. S. Deleuze, M. G. Giuffreda, J.-P. François, L. S. Cederbaum, "Ionization Bands and Electron Affinities of Mixed Boron-Nitrogen Clusters BnNn (n=3,4,5)", J. Phys. Chem. A, 104 (2000), 1588 - 1596. 
39. M. S. Deleuze, "Can Benzylic Amide [2]Catenane Rings Rotate on Graphite ?", J. Am. Chem. Soc., 122 (2000), 1130 - 1143. 
40. M. S. Deleuze, M. G. Giuffreda, J.-P. François, L. S. Cederbaum, "Valence One-Electron and Shake-Up Ionization Bands of Carbon Clusters. II The Cn (n=4,6,8,10) rings", J. Chem. Phys., 112 (2000), 5325-5338. 
41. M. S. Deleuze, B. T. Pickup, D. A. Wilton, "Calculations of Molecular Response Properties with the Second-Order Coupled Perturbed Electron Propagator", Int. J. Quantum Chem., 77 (2000), 1130-1143. 
42. W. N. Pang, J. F. Gao, C. J. Ruan, R. C. Shang, A. B. Trofimov, M. S. Deleuze, 'Valence Electron Momentum Spectroscopy of n-Butane', J. Chem. Phys., 112 (2000), 8043 - 8052. 
43. M. S. Deleuze, J.-P. Denis and J. Delhalle, "On the Wetting of Saturated Hydrocarbon Surfaces. An exploratory Molecular Investigation" J. Mol. Struct [Theochem], 501-502 (2000), 535-538. 
44. B. Paci, M. S. Deleuze, R. Caciuffo and F. Zerbetto, 'Inelastic Neutron Scattering Spectroscopy of Calix[8]arene and C60@Calix[8]arene', Mol. Phys., 98, 567 - 572 (2000).
45. M. G. Giuffreda, M. S. Deleuze, J.P. François, "Structural and Vibrational Properties of Mixed Boron Nitrogen Ionized clusters BnNn+ (n=3-10) Clusters", J. Phys. Chem. A, 104, 5855-5860 (2000). 
46. S. P. Kwasniewski, M. S. Deleuze, and J.-P. François, "Optical Properties of trans-Stilbene using Semi-Empirical and Time-Dependent Density Functional Theory: a Comparative Study", Int. J. Quantum Chem., 80, 672-680 (2000) 
47. M. S. Deleuze, W. N. Wang, A. Salam, R. C. Shang, "Probing Molecular Conformations with Electron Momentum Spectroscopy : the case of n-Butane",  J. Am. Chem. Soc., 123, 4049-4061 (2001). 
48. L. Claes, J.-P. François, M. S. Deleuze "Molecular Packing of Oligomer Chains of Poly(p-Phenylene Vinylene)", Chem. Phys. Lett., 339 (2001), 216 - 222.) 
49. M. S. Deleuze, J. Delhalle, "Outer Valence Green's Function Study of Cycloalkane and Cycloalkyl-Alkane Compounds", J. Phys. Chem. A, 105 (2001), 6695 - 6706.
50. L. Claes, S. Kwasniewski, M. S. Deleuze, J.-P. François, "Comparative study of the molecular structure of stilbene using Molecular mechanics, Hartree-Fock and Density Functional Theories ", J.Mol.Struct. (THEOCHEM), 54 (2001), 63 - 67.
51. A. Salam, M. S. Deleuze, J.-P. François "Ab initio and Density Functional Theory Calculation of the Structure and Vibrational Properties of n-Vertex Closo-Carboranes, n= 5, 6 and 7", Chem. Phys. 271 (2001), 17-30.
52. M. S. Deleuze, A. B. Trofimov, L.S. Cederbaum "Valence One-Electron and Shake-Up Ionization Bands of Polycyclic Aromatic Hydrocarbons. I Benzene, Naphthalene, Anthracene, Naphthacene, and Pentacene", J. Chem. Phys., 115 (2001), 5859 - 5882.
53. M. G. Giuffreda, M. S. Deleuze, J.-P. François, A. B. Trofimov, "Theoretical Study of Vertical Electron Excitation of Linear Carbon Clusters, C3, C5, and C7", Int. J. Quantum Chem., 85 (2001), 475 - 491.
54. S. P. Kwasniewski, J.-P. François, and M. S. Deleuze, "Temperature Effects on the UV-Vis Electronic Spectrum of trans-Stilbene", Int. J. Quantum Chem., 85 (2001), 557 - 568 .
55. A. Salam and M. S. Deleuze, "High-level Theoretical Study of the Conformational Equilibrium of n-Pentane", J. Chem. Phys. , 116 (2002), 1296 - 1302.
56. M. S. Deleuze "Valence One-Electron and Shake-Up Ionization Bands of Polycyclic Aromatic Hydrocarbons. II Azulene, Phenanthrene, Pyrene, Chrysene, Triphenylene, Perylene", J. Chem. Phys., 116 (2002), 7012-7026.
57. M. S. Deleuze, M. G. Giuffreda, J.-P. François "Valence One-Electron and Shake-Up Ionization Bands of Carbon Clusters. III The Cn (n=5,7,9,11) Rings", J. Phys. Chem. A, 106 (2002), 5626 - 5637.
58. L. Claes, J.-P. François, M. S. Deleuze, "From Sulfoxide Precusors to Model Oligomers of Conducting Polymers", J. Am. Chem. Soc., 124 (2002), 7563 - 7572.
59. M. G. Giuffreda, M. S. Deleuze, J.-P. Francois, "Structural, Rotational, Vibrational and Electronic Properties of Carbon Cluster Anions Cn- (n=3-13)" , J. Phys. Chem. A, 106 (2002), 8569 - 8582.
60. A. Salam, M. S. Deleuze, J.-P. François "Computational Study of the Structures and Vibrational Properties of Ten and Twelve-Vertex Closo-Carboranes",  Chem. Phys. 286 (2003), 45-61.
61. M. S. Deleuze, "The Issues of Size- and Charge-Consistency, and the Implications of Translation Symmetry in Advanced Green's Function Theories", Int. J. Quantum Chem., 93 (2003), 191.
62. S. P. Kwasniewski, L. Claes, J.-P. François and M. S. Deleuze, "High-Level Theoretical Study of the Structure and Rotational Barriers of Trans-Stilbene", J. Chem. Phys. 118 (2003), 7823 - 7836.
63. L. Claes, J.-P. François, M. S. Deleuze, "Theoretical Study of the Conversion of Sulfonyl Precursors into Chains of Poly(p-Phenylene Vinylene)", J. Am. Chem. Soc., 125 (2003), 7129 - 7138.
64. S. Kwasniewski, J.-P. François and M. S. Deleuze, "The Effect of Thermal Motions on the Structure and UV-Visible Electronic Spectra of Stilbene and Model Oligomers of Poly-Paraphenylene- Vinylene", J. Phys. Chem. A), 10(2003), 5168 - 5180.
65. M. S. Deleuze, L. Claes, E. S. Kryachko and J. -P. François, "Benchmark Theoretical Study of the Ionization Threshold of Benzene and Oligoacenes",  J. Chem. Phys., 119 (2003), 3106 - 3119.
66. L. Claes, J.-P. François, and M. S. Deleuze "Theoretical  Study of the Internal Elimination Reactions of Xanthate Precursors", J. Comp. Chem., 24 (2003), 2023 - 2031.
67. S. Verlaak, S. Steudel, P. Heremans, D. Janssen, and M. S. Deleuze, "Nucleation of Organic Semiconductors on Inert Substrates", Phys. Rev. B, 68, 195409 (2003).
68. L. Claes, J.-P. François and M. S. Deleuze, "Theoretical Study of the Internal Conversion of Sulfoxide Precursors of Poly-Isothianaphthene and Related Polymers" J. Comp. Chem., 25 (2004), 40 - 50
69. N. Kishimoto, E. Matsumura, K. Ohno and M. S. Deleuze, , "Collision-Energy-Resolved Penning Ionization Spectroscopy of Bromomethanes (CH3Br, CH2Br2, and CHBr3 by Collision with He*  Metastable Atoms" J. Chem. Phys., 121 (2004), 3074-3086.
70. S. Knippenberg, K. L. Nixon, M. J. Brunger, T. Maddern, L. Campbell, N. Trout, F. Wang, W. R. Newell, M. S. Deleuze, J.-P. François and D. A. Winkler, "Norbornane: An Investigation into its Valence Electronic Structure using Electron Momentum Spectroscopy, Density Functional and Greens Function Theories", J. Chem. Phys., 121  (2004), 10525-10541. 
71. M.S. Deleuze , "Valence One-Electron and Shake-Up Ionization Bands of Polycyclic Aromatic Hydrocarbons. III Coronene, 1.2, 6.7 Dibenzopyrene, Benzo[g,h,i]perylene, Anthanthrene", J. Phys. Chem. A, 108 (2004), 9244-9259.
72. S. Knippenberg, M. S. Deleuze, T. J. Cleij, J.-P. François, L. S. Cederbaum, J. H. D. Eland, "The Band 12 Issue in the Electron Momentum Spectra of Norbornane : A Comparison with Further Green’s Function Calculations and Ultra-Violet Photoemission Measurements", J. Phys. Chem. A., 109 (2005), 4267-4273.
73. S. Knippenberg, K. L. Nixon, H. Mackenzie-Ross, M. J. Brunger, F. Wang, M. S. Deleuze, J.-P. François, D.A. Winkler, "An Investigation into the Valence Electronic Structure of Norbornene Using Electron Momentum Spectroscopy, Green's Function and Density Functional Theories", J. Phys. Chem. A, 109 (2005), 9324-9340.
74. N. Kishimoto, Y. Hagihara, K. Ohno, S. Knippenberg, J.-P. François, M. S. Deleuze, "Probing the Shape and Stereochemistry of Molecular Orbitals in Locally Flexible Aromatic Chains: a Penning Ionization Electron Spectroscopy and Green's function Study of the Electronic Structure of Biphenyl", J. Phys. Chem. A, 109 (2005), 10535-10546.
75. M. S. Deleuze, J.-P. François, E. S. Kryachko, "The Fate of Dicationic States in Molecular Clusters of Benzene and Related Compounds", J. Am. Chem. Soc., 127 (2005), 16824-16834.
76. C. G. Ning, X. G. Ren, J. K. Deng, G. L. Su, S. F. Zhang, S. Knippenberg, M. S. Deleuze, "Probing Dyson Orbitals with Green's Function Theory and Electron Momentum Spectroscopy", Chem. Phys. Lett., 421 (2006), 52-57.
77. B. Hajgató, M. S. Deleuze, K. Ohno, "Aromaticity of Giant Polycyclic Aromatic Hydrocarbons with Hollow Sites: Super Ring Currents in Super-Rings", Chem. Eur. J., 12 (2006), 5727-5769.
78. S. Knippenberg, J.-P. François, M. S. Deleuze, "Green's Function Study of the One-Electron and Shake-Up Ionisation Spectra of Unsaturated Hydrocarbon Cage Compounds", J. Comp. Chem. 27 (2006), 1703-1722.
79. M. S. Deleuze and S. Knippenberg, "Study of the Molecular Structure, Ionization Spectrum and electronic Wave Function of 1,3-Butadiene Using Electron Momentum Spectroscopy and Benchmark Dyson Orbital Theories",  J. Chem. Phys., 124(2006), 104309.
80. M. S. Deleuze, "Valence One-Electron and Shake-Up Ionisation Bands of Polycyclic Aromatic Hydrocarbons. IV The Dibenzanthracene Species",  Chem. Phys. 329 (2006), 22-38.
81. Y. R. Huang, S. Knippenberg, B. Hajgató, J.-P. Francois, J. K. Deng, M. S. Deleuze, "Imaging Momentum Orbital Densities of Conformationally Versatile Molecules: A Benchmark Theoretical Study of the Molecular and Electronic Structures of Dimethoxymethane", J. Phys. Chem. A 111 (2007), 5879.
82. S. Knippenberg, B. Hajgató, J.-P. François, M. S. Deleuze, "Theoretical Study of the Fragmentation Pathways of Norbornane in its Doubly Ionized Ground State", J. Phys. Chem. A, 111 (2007), 10834 - 10848.
83. S. Knippenberg, Y. R. Huang, B. Hajgató, J.-P. Francois, J. K. Deng, M. S. Deleuze, "Probing Molecular Conformations in Momentum Space: the Case of n-Pentane", J. Chem. Phys., 127 (2007), 174306.
84. M. S. Deleuze, "May the Coulombic Decay of Doubly Ionized States Lead to a New Chemistry?", J. Electron. Spectr. Rel. Phenom.,  56 (2007), p XLIV – XLIV.
85. C. G. Ning, B. Hajgató, Y. R. Huang, S. F. Zhang, K. Liu, Z. H. Luo, S. Knippenberg, J. K. Deng, M. S. Deleuze, "High resolution electron momentum spectroscopy of the valence orbitals of water", Chem. Phys., Chem. Phys., 343 (2008), 19
86. Y. R. Huang, B. Hajgató, C. G. Ning, S. F. Zhang, K. Liu, Z. H. Luo, J. K. Deng, M. S. Deleuze “Study of the Valence Wavefunction of Thiophene with High Resolution Electron Momentum Spectroscopy and Advanced Dyson Orbital Theories”, J. Phys. Chem. A., 112 (2008), 2339 – 2354 .
87. Y. R. Huang, C.G. Ning, J. K. Deng, M. S. Deleuze “Study of the Photoelectron and Electron Momentum Spectra of Cyclopentene using Benchmark Dyson Orbital Theories”, Phys. Chem. Chem. Phys., 10 (2008), 2374 - 2389.
88. C. G. Ning, Z. H. Luo, Y. R. Huang, B. Hajgató, F. Morini, K. Liu, S. F. Zhang, J. K. Deng, M. S. Deleuze, “Investigation of the Molecular Conformations of Ethanol using Electron Momentum Spectroscopy”, J. Phys. B, 41 (2008), 175103 (2008). 
89. B. Hajgató, M. S. Deleuze, D. J. Tozer, F. De Proft, “A Benchmark Theoretical Study of the Electron Affinities of Benzene and Linear Acenes”, J. Chem. Phys., 129 (2008), 084308.
90. F. Morini, B. Hajgató, M. S. Deleuze, C. G. Ning, J. K. Deng, “Benchmark Dyson Orbital Study of the Ionization Spectrum and Electron Momentum Distributions of Ethanol in Conformational Equilibrium”, J. Phys. Chem. A, 112 (2008), 9083 – 9096.
91. B. Hajgató, M. S. Deleuze, D. J. Tozer, F. De Proft, “A Benchmark Theoretical Study of the Electron Affinities of Benzene and Lienar Acenes”, J. Chem.  Phys., 2008 (129) 084308 .
92. B. Hajgató, M. S. Deleuze and F. Morini, “Probing nuclear dynamics in momentum space: a new interpretation of (e, 2e) electron impact ionization experiments on ethanol”, J. Phys. Chem. A, 113 (2009), 7138 - 7154 Cover article.
93. B. Hajgató, D. Szieberth, P. Geerlings, F. De Proft, and M. S. Deleuze, “A Benchmark Theoretical Study of the Electronic Ground State and of the Singlet-Triplet Split of Benzene and Linear Acenes”, J. Chem. Phys., 2009 (131) 224321.
94. M. S. Deleuze, B. Hajgató, and F. Morini, “Evidences from electron momentum spectroscopy for ultra-fast charge transfers and structural reorganizations in a floppy molecule: Ethanol”, J. Phys.: Conf. Ser. ,194 (2009), 052004. [XXVI International Conference on Photonic, Electronic and Atomic Collisions]
95. M. S. Deleuze, B. Hajgató, F. Morini, and S. Knippenberg, “Probing Electron Correlation and Nuclear Dynamics in Momentum Space”, J. Phys.: Conf. Series, 212 (2010), 012020.
96. F. Morini, S. Knippenberg, M. S. Deleuze, B. Hajgató,  “Quantum Chemical Study of Conformational Fingerprints in the Photoelectron Spectra and (e, 2e) Electron Momentum Distributions of n-Hexane”, J. Phys. Chem. A, 114 (2010), 4400-4417.
97. S. Knippenberg, M. S. Deleuze, “Correlation Effects in the Valence Ionization Spectra of p-Benzoquinone, Anthracenequinone and Pentacenequinone “, J. Electron Spectr. Rel. Phenom., 178 - 179, 2010, 61 - 79.
98. F. Morini, B. Hajgató,  and M. S. Deleuze, “Electron Momentum Spectroscopy of Norbornadiene at the Benchmark ADC(3) Level”, J. Phys. Chem. A, 114 (2010), 9374–9387.
99. S. H. R. Shojaei, M. S. Deleuze, B. Hajgató, “Electron Momentum Spectroscopy of Pyrimidine at the Benchmark ADC(3) Level”, Chem. Phys. Lett., 498 (2010), 45 – 51.
100. B. Hajgató, F. De Proft, D. Szieberth, D. J. Tozer, M. S. Deleuze, P. Geerlings and L. Nuylászi, “Bonding in Negative Ions: the Role of d Orbitals in the Heavy Analogues of pyridine and Furane Radical Anions”, Phys. Chem. Chem. Phys., 13(2011), 1663-1668.
101. R. Monten, B. Hajgató, M. S. Deleuze, “Many-Body Calculations of Molecular Electric Polarizabilities in Asymptotically Complete Basis Sets”, Mol. Phys. (in Press).
102. B. Hajgató, M. Huzak, M. S. Deleuze, “Focal Point Analysis of the Singlet-Triplet Energy Gap of Octacene and Larger Acenes”, J. Phys Chem. A. 115 (2011), 9282 - 9293.
103. M. Huzak, B. Hajgató, M. S. Deleuze, “Half-Metallicity and Spin-Contamination of the Electronic ground State of Graphene Nanoribbons and Related Systems: an Impossible Compromise?”, J. Chem. Phys., 135 (2011), 104704.
104. S.H. Reza Shojaei, F. Morini, B. Hajgató, M. S. Deleuze, “Photoelectron and Electron Momentum spectroscopy of 1-Butene at Benchmark Theoretical Levels”, J. Phys. B, 44 (2011), 235101.     
105. B. Hajgató, F. Morini, M. S. Deleuze, “Electron Momentum Spectroscopy of Metal Carbonyls: A Reinvestigation of The Role of Nuclear Dynamics”, Theor. Chem. Acc. 131 (2012), 1244.
106. M. Huzak, B. Hajgató, M. S. Deleuze, “Benchmark Theoretical Study of the Ionization Energies, Electron Affinities and Singlet-Triplet Energy Gaps of Azulene, Phenanthrene, Pyrene, Chrysene and Perylene”, Chem. Phys., 406 (2012), 55.
107. B. Hajgató, M. S. Deleuze, “Quenching of Magnetism in Hexagonal Graphene Nanoflakes by Non-Local Electron Correlation”, Chem. Phys. Lett. 553 (2012), 6. [top 5% submission; editor’s choice article].
108. M. Huzak, M. S. Deleuze, “Benchmark Theoretical Study of the Electric Polarizabilities of Naphthalene, Anthracene and Tetracene”, J. Chem. Phys., 138 (2013), 024319.
109. S.H.R. Shojaei, F. Morini, M. S. Deleuze, “Photoelectron and Electron Momentum Spectroscopy of Tetrahydrofuran from a Molecular Dynamical Perspective”, J. Phys. Chem. A., 117 (2013), 1918 – 1929.
110. M. S. Deleuze, M. Huzak, B. Hajgató,  “Half-Metallicity of Graphene Nanoribbons: a New Quantum Mechanical Eldorado for Nanotechnologies …. or a Hype for Materials Scientists?”, J. Mol. Mod., 417 (2013), 17-25.
111. B. Champagne, M. S. Deleuze, F. Deproft, Tom Leyssens “Theoretical Chemistry in Belgium, Theor. Chem. Acc., 132 (2013), 1372.
112. S.H.R. Shojaei, F.Morini, M. S. Deleuze, “Valence One-Electron and Shake-up Ionization Bands of Fluorene, Carbazole and Dibenzofuran”, Chem. Phys., 423 (2013), 203-211
113. S.H.R. Shojaei, Jelle Vandenbussche, M. S. Deleuze, Patrick Bultinck, “Electron Momentum Spectroscopy of 1-Butene: A Theoretical Analysis using Molecular Dynamics and Molecular Quantum Similarity”, J. Phys. Chem. A, 117 (2013), 8388-8398.
114. T. André, F. Morini, M. Karamitros, R. Delorme, C. Le Loirec, L. Campos, C. Champion, J.-E Groetz, M. Fromm, M.–C. Bordage, Y. Perrot, P. Barberet, M. Bernal, M.S. Deleuze, Z. Francis, V. Ivanchenko, B. Mascialino, C. Zacharatou, M. Bardiès, S. Incerti, “Comparison of Geant4-DNA Simulation of S-values with Other Monte Carlo Codes”, Nuclear Inst. And Methods in Physics Research B, 319 (2013), 87 – 94.
115. A. Shiroudi, M. S. Deleuze, “Theoretical Study of the Oxidation Mechanisms of Naphthalene Initiated by Hydroxyl Radicals: The H-Abstraction Pathway”, J. Phys. Chem. A,  118 (2014), 3625 – 3636.
116. A. Shiroudi, M. S. Deleuze, S. Canneaux, “Theoretical Study of the Oxidation Mechanisms of Naphthalene Initiated by Hydroxyl Radicals: The OH-Addition Pathway”, J. Phys. Chem. A, 118 (2014), 4593 - 4610.
117. F. Morini, S.H.R. Shojaei, M. S. Deleuze, “Momentum Space Analysis of the Electronic Structure of Biphenyl”, J. Phys. B., 47 (2014) 225012.
118. F. Morini, M. S. Deleuze, N. Watanabe, M. Takahashi, “Theoretical Study of Molecular Vibrations in Electron Momentum Spectroscopy Experiments on Furan: An Analytical versus a Molecular Dynamical Approach, J. Chem. Phys., 142, 094308 (2015).
119. A. Shiroudi, M. S. Deleuze, S. Canneaux, “Theoretical Study of the Oxidation Mechanisms of Naphthalene Initiated by Hydroxyl Radicals: The O2 Addition Reaction Pathways”, Phys. Chem. Chem. Phys. 17 (2015), 13719 – 13732.
120. F. Morini, N. Watanabe, M. Kojima, M. S Deleuze, M. Takahashi, “Electron Momentum Spectroscopy of Dimethyl Ether Taking Account of Nuclear Dynamics in the Electronic Ground State”, J. Chem. Phys. 143 (2015), 134309.
121. A. Shiroudi, M. S. Deleuze, “Reaction Mechanisms and Kinetics of Naphthalene Peroxy Radicals”, Comp. Theor. Chem. 1074 (2015), 26 - 35
122. A. Shiroudi, M. S. Deleuze, “Theoretical Study of the Oxidation Mechanisms of Thiophene Initiated by Hydroxyl Radicals”, J. Mol. Model. 21 (2015), 301.
123. M. Farasat, S.H.R. Shojaei, F. Morini, M.M. Golzan, M.S. Deleuze, “Electron Momentum Spectroscopy of Aniline Taking Account of Nuclear Dynamics in the Electronic Ground State”, J. Phys. B, 49 (2016) 075102
124. A. Shiroudi, M. S. Deleuze, S. A. Mousavifar, “Efficiency Analysis of a Solar Photovoltaic Array Coupled with an Electrolyzer Power Unit: A Case Study”, International Journal of Ambient Energy, (http://dx.doi.org/10.1080/01430750.2015.1086676) .