THEORETICAL CHEMISTRY GROUP

Dipartimento di Scienze Chimiche
Universita' di Trieste
Via L. Giorgieri 1
I - 34127 TRIESTE
ITALY


Research Activities

Development of methods and relevant software for the study of the dynamic of photoemission and photoabsorption processes of atoms and molecules both as concerns the discrete states and the electronic continuum. Accurate treatment of the correlation effects within the quasidegenerate perturbation theory (QDPT CI) and density functional theory (DFT) for the description of the ionization and excitation spectra, both in the core and valence region, of chemically interesting systems (model molecules, transition metal complexes, molecules containing heavy metals); interpretation of spectroscopic data and correlation with the electronic structure of the target. Calculation of the cross section profiles and asymmetry parameters in the photoionization processes with a variational approach in the L2 scheme with the splines functions. Time Dependent DFT methods for atomic and molecular photoionization.
Development and application of methods for the accurate determination of molecular properties. Development is both in the area of highly correlated methodologies, in particular coupled cluster methods, and in the area of computationally less expensive methods to be applied to very large systems. Focus is on  those properties that rationalize the interaction  between molecular systems and electromagnetic fields, like in non-linear optics, (magneto)optical activity and linear birefringence effects.





Permanent Positions:






Temporary Positions:





Publication list starting from 1994



Year 1994

  1. A. Lisini and P. Decleva
      "QDPT CI calculations of the core and valence spectra of Ne and Ar"
      J. Phys. B: At. Mol. Opt. Phys. 27, 1325 (1994).
  2. M. Ohno and P. Decleva
      "On the satellites of the 2s and 2p spectra of TiCl 4"
      Phys. Rev. B 49, 818 (1994).
  3. P. Decleva, M. Brosolo, A. Lisini and M. Venuti
      "Continuum wavefunctions by least squares scheme in a B-spline basis. Multicenter and multielectron formulations"
      Int. J. Quantum Chem. 52, 507 (1994).
  4. A. Lisini and P. Decleva
      "Calculation of excitation and photoionization spectra by quasidegenerate perturbation theory"
      Int. J. Quantum Chem. 52, 549 (1994).
  5. A. Lisini, G. Fronzoni and P. Decleva
      "Theoretical study of many-body effects in the photoelectron spectra of unsaturated hydrocarbons"
      Int. J. Quantum Chem. 52, 527 (1994).
  6. M. Brosolo, P. Decleva and A. Lisini
      "LCAO expansion in a spline basis for accurate variational determination of continuum wavefunctions. Applications to
      H2+ and HeH++"
      Chem. Phys. 181, 85 (1994).
  7. P. Decleva, G. Fronzoni, A. Lisini and M. Stener
      "Molecular orbital description of core-excitation spectra in transition metal compounds. An ab-initio CI calculation on TiCl 4 and isoelectronic molecules"
      Chem. Phys. 186, 1 (1994).
  8. G. Fronzoni, P. Decleva, A. Lisini and G. De Alti
      "Ab-initio CI investigation of valence photoelectron spectra of conjugated hydrocarbons"
      J. Electron Spectry. 69, 207 (1994).
  9. M. Stener, A. Lisini and P. Decleva
      "Local density functional calculations of core binding energy shifts of large molecules"
      J. Electron Spectry. 69, 197 (1994).
  10. P. Decleva, A. Lisini and M. Venuti
      "Multichannel continuum states by least squares approach in spline basis. Application to He and H- photoionization"
      J. Phys. B: At. Mol. Opt. Phys. 27, 4867 (1994).
  11. S. Coriani, P. Lazzeretti, M. Malagoli, and R. Zanasi
      "On CHF calculations of second-order magnetic properties using the method of continuous transformation of origin of the current density"
      Theor. Chim. Acta 89, 181 (1994).

  12. F.Pichierri  and  N. Rahman
    “Effect of the increase in molecular complexity on the statistical properties of vibrational spectra. Four Coupled Morse oscillators”
    Chem. Phys. Lett. 223 275 (1994).
  13. TOP

    Year 1995

  14. S. Stranges, M.Y. Adam, M. De Simone, P. Decleva, A. Lisini, C. Cauletti, M.N. Piancastelli and C. Furlani
      "Metal oxidation state effects in photoionization of gas-phase metal halides"
      J. Chem. Phys. 102, 3555 (1995).
  15. M. Stener, A. Lisini and P. Decleva
      "Density functional calculations of excitation energies and oscillator strength for C1s and O1s excitation and ionization
      potentials in carbonyl containing molecules"
      Chem. Phys. 191, 141 (1995).
  16. F. Guillot, C. Dezarnaud-Dandine, M. Tronc, A. Lisini, P. Decleva and G. Fronzoni
      "Experimental and ab initio study of the Molybdenum K and L edges excitation in Mo(CO)6 and MoF6"
      Chem. Phys. 191, 289 (1995).
  17. M. Stener, A. Lisini and P. Decleva
      "Accurate local density photoionization cross sections by LCAO Stieltjes Imaging approach"
      Int. J. Quantum Chem. 53, 229 (1995).
  18. A. Lisini and P. Decleva
       "The QDPT CI approach for excitation and ionization spectra. A test on the CO molecule"
       Int. J. Quantum Chem. 55, 281 (1995).
  19. G. Fronzoni, G. De Alti, P. Decleva and A. Lisini
      "Correlation effects in core and valence photoelectron spectra of alkene molecules"
      Chem. Phys. 195, 171 (1995).
  20. L. Avaldi, G. Dawber, R. Camilloni, G.C. King, M. Roper, M.R.F. Siggel, G. Stefani, M. Zitnik, A. Lisini and P. Decleva
     "Measurement of the Ne 1s and 1snl satellite photoelectron spectra near threshold"
      Phys. Rev. A 51, 5025 (1995).
  21. M. Stener, P. Decleva and A. Lisini
      "Molecular photoionization cross sections by the local density LCAO Stieltjes imaging approach"
      J. Electron Spectry. 74, 29 (1995).
  22. P. Decleva, A. Lisini and M. Venuti
      "Accurate CI expansion in spline basis of the helium ground state wavefunction"
      Int. J. Quantum Chem 56, 27 (1995).
  23. M. Stener, P. Decleva and A. Lisini
      "Calculation of the giant resonances and cross section profiles of valence ionizations of cubane by LCAO density functional Stieltjes Imaging approach"
      J. Mol. Struct. (THEOCHEM) 357, 925 (1995).
  24. S. Stranges, M. De Simone, M.Y. Adam, P. Decleva, A. Lisini, C. Cauletti, M.N. Piancastelli and C. Furlani
      "Inner shell d excitations in gas phase heavy-metal halides by syncrotron radiation and ab-initio CI calculations"
      J. Electron Spectry. 76, 171 (1995).
  25. M. Stener, P. Decleva and A. Lisini
      "Density functional-time dependent local density approximation calculations of autoionization resonances in noble gases"
      J. Phys. B: At. Mol. Opt. Phys. 28, 4973 (1995).

  26. F. Pichierri, J. Botina, and N. Rahman
    “Intramolecular dynamics from a statistical analysis of vibrational levels: Application of two coupled Morse oscillator models to the HCN molecule”
    Phys. Rev. A 52 2624 (1995).

  27. J. Botina and N. Rahman
    “Classical strong-field dissociation dynamics for linear triatomic molecules: Application of a coupled Morse oscillator model to HCN”
    Phys. Rev. A 51 3088 (1995).

  28. J. Botina, H. Rabitz, and N. Rahman
    "Optimal control of chaotic Hamiltonian dynamics"
    Phys. Rev. A 51 923 (1995).

  29. J. Botina, H. Rabitz, and  N. Rahman
    “A new approach to molecular classical optimal control: Application to the reaction HCN -> HC + N”
    J. Chem. Phys. 102 226 (1995).

  30. J. Botina, H. Rabitz, and N. Rahman
    “Determining regular orbits in the presence of irregular trajectories using optimal control theory”
    J. Chem. Phys. 103 6637 (1995).

  31. J. Botina, F. Pichierri and N. Rahman
    “Mass dependence from statistical analysis of stretching vibrational levels : Applications to the linear triatomic molecules”
    Chem. Phys. Lett. 236 543  (1995)
     
  32. TOP

    Year 1996

  33. F. Guillot, C. Dezarnaud-Dandine, M. Tronc, A. Modelli, A. Lisini, P. Decleva and G. Fronzoni
      "Empty levels in Germanium Compounds studied by XAS, ISEELS, ETS, DEAS and ab initio calculations: GeH4 , GeCl 4 and Ge(CH3)3Cl"
      Chem. Phys. 205, 359 (1996).
  34. G. Fronzoni and A. Lisini
      "A theoretical investigation on the core processes of 1-alkenes"
      Chem. Phys. 207, 1 (1996).
  35. G. Fronzoni, M. Stener, A. Lisini and P. Decleva
      "Ab initio and Density Functional calculations of core excitation spectra of CO, H2CO and F2CO"
      Chem. Phys. 210, 447 (1996).
  36. M. Venuti, P. Decleva and A. Lisini
      "Accurate multichannel continuum states by a general configuration interaction expansion in a B-spline basis: Application
      to the He photoionization"
      J. Phys. B: At. Mol. Opt. Phys. 29 , 5315 (1996).
  37. U. Heiz, A. Vayloyan, E. Schumacher, C. Yeretzian, M. Stener, P. Gisdakis and N. Rösh
      "NaxAu and CsxAu bimetal clusters: Finite size analogs of sodium-gold and cesium- gold compounds"
      J. Chem. Phys. 105, 5574 (1996).
  38. S. Coriani, A. Rizzo, K. Ruud, T. Helgaker
      "MCSCF calculations of hyperpolarizabilities and nuclear shielding polarizabilities of CO"
      Mol. Phys. 88, 931 (1996).

  39. J. Botina, H. Rabitz, and N. Rahman
    “A simplified approach to optimally controlled quantum dynamics”
    J. Chem. Phys. 104 1031 (1996).

  40. S. Magnier, M. Persico, and  N. Rahman
    “Bound-bound and bound-free transitions in Sodium Molecular Ion for experiments in Above Threshold Dissociation”
    Chem. Phys. Lett. 262 747 (1996).

  41. TOP

    Year 1997

  42. O.D. Haberlen, S.C. Chung, M. Stener and N. Rösch
      "From clusters to bulk. A Relativistic Density Functional Investigation on a series of Gold Clusters Aun, n=6...147"
      J. Chem. Phys. 106, 5189 (1997).
  43. G. Fronzoni and P. Decleva
     "Highly correlated QDPT-CI calculations of valence and core photoelectron spectra of Ne"
     Chem. Phys. 220, 15 (1997).
  44. M. Stener, G. De Alti, G. Fronzoni and P. Decleva
     "TDLDA calculations of photoionization cross section and asymmetry parameter profiles of alkaline-earth atoms"
     Chem. Phys. 222, 197 (1997).
  45. M. Stener and P. Decleva
     "Photoionization of Zinc by TDLDA calculations"
     J. Phys. B: At. Mol. Opt. Phys. 30, 4481 (1997)
  46. M. Venuti and P. Decleva
      "Convergent multichannel continuum states by a general configuration interaction expansion in a B-spline basis: Application to H -photodetachment"
      J. Phys. B: At. Mol. Opt. Phys. 30, 4839 (1997).
  47. S. Coriani, A. Rizzo, K. Ruud, and T. Helgaker
      "Cotton-Mouton effect and shielding polarizabilities of ethylene: an MCSCF study"
      Chem. Phys. 216, 53 (1997).
  48. K. Ruud, T. Helgaker, A. Rizzo, S. Coriani, K.V. Mikkelsen.
     ``The Cotton-Mouton Effect (CME) of liquid water. Part I: the dielectric continuum model".
     J. Chem. Phys. 107, 894 (1997).
  49. S. Coriani, C. Hättig, P. Jørgensen, A. Halkier, and A. Rizzo.
     ``Coupled Cluster calculations of Verdet Constants".
      Chem. Phys. Lett. 281, 445 (1997); Erratum, ibidem 293, 324 (1998).

  50. S. Magnier, M. Persico, N. Rahman,
    “ Quantum wavepacket dynamics simulations of above-threshold dissociation in Na2+”
    Chem. Phys. Lett., 279 361 (1997).
  51. TOP

    Year 1998

  52. G. Fronzoni, M. Stener, P. Decleva and G. De Alti
       "Theoretical study of the Cl 1s and 2p near edge photoabsorption spectra of HCl by accurate ab-initio CI and density
       functional approaches"
       Chem. Phys. 232, 9 (1998)
  53. M. Stener and P. Decleva
       "Photoionization of first and second row hydrides by the B-spline one-centre expansion density functional method"
       J. of Electron Spectrosc. and Related Phenom. 94 , 195 (1998).
  54. M. Venuti, M. Stener and P. Decleva
       "Valence photoionization of C6H6 by the B-spline one-centre expansion density functional method"
       Chem. Phys. 234, 95 (1998).
  55. G. Fronzoni and P. Decleva
      "Ab-initio CI calculations of the C 1s and Cl 1s and 2p core excitation   spectra of the freon molecules: CCl 4, CFCl3,
    CF2 Cl2 and CF3Cl"
      Chem. Phys. 237, 21 (1998).
  56. J. Sinzig, L. J. de Jongh, A. Ceriotti, R. della Pergola, G. Longoni, M. Stener, K. Albert and N. Rösch
      "Molecular Magnetic Quantum Dots in Multivalent Metal Cluster Compounds"
      Phys. Rev. Lett. 81, 3211 (1998).
  57. K. Ruud, H. Agren, P. Dahle, T. Helgaker, A. Rizzo, S. Coriani, H. Koch, K. Sylvester-Hvid, and K.V. Mikkelsen.
      ``The Cotton-Mouton Effect (CME) of liquid water. Part II: the semi-continuum model".
      J. Chem. Phys. 108, 599 (1998)
  58. S. Coriani, M. Jaszunski, A. Rizzo and K. Ruud.
      ``MCSCF nuclear spin-rotation constants of 17 O in 16O17O16O and 17 O 16 O16O".
      Chem. Phys. Lett. 287, 677 (1998)
  59. B. Fernandez, S. Coriani, and A. Rizzo.
      ``MCSCF polarizability and hyperpolarizabilities of HCl and HBr"
      Chem. Phys. Lett. 288, 677 (1998)
  60. S. Coriani, C. Hättig, P. Jørgensen, A. Rizzo and K. Ruud.
      ``Coupled cluster investigation of the electric field gradient induced birefringence of H2, N2, C 2H 2 and CH4".
      J. Chem. Phys. 109, 7176 (1998)
  61. A. Halkier, S. Coriani and P. Jørgensen
      ``The molecular electric quadrupole moment of N 2 ".
      Chem. Phys. Lett. 294, 292 (1998)
  62. C. Hättig, O. Christiansen, S. Coriani, and P. Jørgensen
      ``Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory".
      J. Chem. Phys. 109, 9237 (1998)
  63. TOP

    Year 1999

  64. M. Stener, K. Albert and N. Rösch
     "Relativistic density functional study on the bimetallic cluster [Pt3Fe3(CO)15] n- (n = 0, 1, 2)"
     Inorg. Chem. Acta 286, 30 (1999).
  65. M. Stener, G. De Alti and P. Decleva
     "Convergence of the density functional one-centre expansion for the molecular continuum: N 2 and (CH3) 3 N",
     Theor. Chem. Acc. 101, 247 (1999).
  66. G. Fronzoni, M. Stener and P. Decleva,
     "Theoretical study of the excited and continuum states in the NEXAFS region of Cl2",
     Phys. Chem. Chem. Phys., 1, 1405 (1999).
  67. M. Stener and P. Decleva,
     "Photoionization of CH4, SiH 4, BH 3 , and AlH3 by the B-spline one-centre expansion density functional method"
     J. of Electron Spectrosc. and Related Phenom. 104 , 135 (1999).
  68. G. Fronzoni, M. Stener and P. Decleva,
     "Theoretical description of the NEXAFS Cl 1s and 2p spectra of ClF and ClF3",
     Chem. Phys. 246, 127 (1999).
  69. M. Stener, G. Fronzoni,  M. Venuti and P. Decleva
     "Photoionization of M@C60 (M = Li, Na, K) by large scale one-centre density functional explicit continuum wave-function",
     Chem. Phys. Lett. 309, 129 (1999).
  70. P. Decleva, G. De Alti, G. Fronzoni and M. Stener
     "Theoretical study of resonances in the metal core photoionization of M@C60 (M = Li, Na, K)"
     J. Phys. B: At. Mol. Opt. Phys. 32, 4523 (1999).
  71. M. Venuti, M. Stener, G. De Alti and P. Decleva
     "Photoionization of C60 by large scale one-centre density functional explicit continuum wave-function",
     J. Chem. Phys. 111, 4589 (1999).
  72. G. Fronzoni, G. De Alti and P. Decleva
     "Theoretical C1s and O1s core shake-up spectra of CO by highly correlated QDPTCI approach"
     J. Phys. B: At. Mol. Opt. Phys., 32, 5357 (1999).
  73. S. Coriani, P. Jørgensen, A. Rizzo, K. Ruud, and J. Olsen
     ``Ab initio determinations of Magnetic Circular Dichroism"
     Chem. Phys. Lett. 300 , 61 (1999)
  74. A. Halkier and S. Coriani
     ``On the molecular electric quadrupole moment of C2 H 2"
     Chem. Phys. Lett. 303, 408 (1999)
  75. S. Coriani, C. Hättig, A. Rizzo, P. J&oslah;rgensen
     ``The electric-field-gradient-induced birefringence of He, Ne, Ar and SF6"
     J. Chem. Phys. 111, 7828 (1999)

  76. R. Bonifacio, C. Guidotti, H. Haken, N. Rahman
    “ Coupled maps and scaling in high order harmonic generation ”
    Laser Phys. 9 395 (1999).

  77. S. Magnier, M. Persico, N. Rahman
    “ Above Threshold Dissociation and wavepacket propagation.”
    Laser Phys. 9 403 (1999).

  78. A. Rizzo, N. Rahman
    “ The linear and nonlinear susceptibilities of acetylene relevant for high order harmonic generation ”
    Laser Phys. 9 416 (1999).

  79. S. Magnier, M. Persico, N. Rahman
    “ Rabi Oscillations Between Dissociative Molecular States ”
    Phys. Rev. Lett. 83 2159 (1999).

  80. J. Botina, H. Rabitz, N. Rahman
    “ A new approach to molecular classical optimal control: Application to the reaction HCN-->HC+N” (Erratum)
    J. Chem. Phys., 110 4687 (1999).

  81. G. Grossi, L. Peroncelli, N. Rahman
    "Statistics of energy levels in the quantum treatment of an elementary reaction"
    Chem. Phys. Lett., 313 639 (1999).

  82. S. Magnier, M. Persico, N. Rahman
    “Theoretical Study of Two-Photon above Threshold Dissociation and Related Processes in Na2+ and Li2+”
    J. Phys. Chem. A, 103 10691 (1999).


  83. TOP

    Year 2000

  84. M. Stener and M. Calligaris
     "Density functional study of structural properties and binding energies of dimethylsulfoxide Ru(II) complexes"
     J. of Molecular Structure (THEOCHEM) 497, 91 (2000).
  85. M. Stener, S. Furlan and P. Decleva
     "Density functional calculations of photoionization with an exchange-correlation potential with the
     correct asymptotic behaviour"
     J. Phys. B: At. Mol. Opt. Phys. 33, 1081 (2000).
  86. M. Stener and P. Decleva
     "Time-Dependent Density Functional calculations of molecular photoionization cross sections: N2 and PH3"
     J. Chem. Phys. 112, 10871 (2000).
  87. S. Krüger, M. Stener, M. Mayer, F. Nörtemann, N. Rösch
     "Gold-Thiolate Complexes: a Density Functional Study of Geometry and Electronic Structure"
     J. of Molecular Structure (THEOCHEM) 527, 63 (2000).
  88. S. Coriani, C. Hättig, P. Jørgensen, T. Helgaker.
     ``Gauge-origin independent magneto-optical activity within coupled cluster response theory''
     J. Chem. Phys. 113, 3561 (2000).
  89. A. Rizzo, S. Coriani, A. Halkier, C. Hättig.
     ``On the electric-field-gradient-induced birefringence of a polar molecule: CO''
     J. Chem. Phys. 113, 3077 (2000).
  90. S. Coriani, A. Halkier, P. Jørgensen, A. Rizzo, J. Gauss, and O. Christiansen.
     ``Coupled Cluster investigation of Sternheimer shieldings and nuclear electric field gradient polarizabilities'',
     J. Chem. Phys. 113, 1688 (2000).
  91. S. Coriani, A. Halkier, A. Rizzo, and K. Ruud.
     ``On the molecular electric quadrupole moment and electric-field-gradient-induced birefringence of CO2 and CS 2'',
     Chem. Phys. Lett.  326, 269 (2000).
  92. S. Coriani, P. Jørgensen, O. Christiansen and J. Gauss.
     ``Triple excitation effects in coupled cluster calculations of Verdet constants''
     Chem. Phys. Lett.  330, 463 (2000).
  93. TOP

    Year 2001

  94. M. Stener, S. Furlan and P. Decleva
     "Density functional calculations of valence and core photoionization of C6H6 with an exchange-correlation potential
     with the correct asymptotic behaviour"
     Phys. Chem. Chem. Phys. 3, 19 (2001).
  95. M. Stener, G. Fronzoni, S. Furlan and P. Decleva
     "Photoionization of [(h -C 6 H6)2Cr] with the explicit continuum B-spline density functional method"
     J. Chem. Phys. 114, 306 (2001).
  96. Sven Krüger, Mauro Stener and Notker Rösch
     "Relativistic Density Functional Study of Gold Coated Magnetic Nickel Clusters"
     J. Chem. Phys. 114, 5207 (2001).
  97. M. Stener, P. Decleva and A. Görling
     "The role of exchange and correlation in time-dependent density-functional theory for photoionization"
     J. Chem. Phys. 114, 7816 (2001).
  98. Elisabetta Iengo, Ennio Zangrando, Stefano Mestroni, Giovanna Fronzoni, Mauro Stener and Enzo Alessio,
     "Complexed bridging ligands: oxorhenium(V) compounds with mono-coordinated pyrazine or pyrimidine as versatile
     building-blocks for the construction of polynuclear architectures"
     J. Chem. Soc., Dalton Trans., 1338 (2001).
  99. S. Stranges, M. Alagia, G. Fronzoni and P. Decleva,
     "High-Resolution Inner-Shell Photoabsorption and Dissociation of Ozone"
     J. Phys. Chem. A 105, 3400 (2001).
  100. M. Stener, P. Decleva, I. Cacelli, R. Moccia and R. Montuoro
     "Response function study of CO photoionization: ab-initio SCF and density functional results"
     Chem. Phys. 272, 15 (2001).
  101. P. Colavita, G. De Alti, G. Fronzoni, M. Stener and P. Decleva
     "Theoretical study of the valence and core photoemission spectra of C60"
     Phys. Chem. Chem. Phys. 3, 4481 (2001).
  102. G. Fronzoni, M. Stener, S. Furlan, and P.Decleva
     "Theoretical study of the photoionization shape resonances of Cobaltocene and Nickelocene"
     Chem. Phys. 273, 117 (2001).
  103. G. Fronzoni, P. Colavita,  M. Stener, G. De Alti, and P. Decleva,
     "Theoretical study of photoionization processes in Fe(C 5 H5)2"
     J. Phys. Chem. A 105, 9800 (2001).
  104. P. Decleva, S. Furlan, G. Fronzoni and M. Stener
     "High energy oscillations in the valence photoionization partial cross section of C60"
     Chem. Phys. Lett. 348, 363 (2001).
  105. H. Bachau , E. Cormier, P. Decleva, J. E. Hansen and F. Martín,
     "Applications of B-splines in Atomic and Molecular Physics"
     Rep. Prog. Phys. 64, 1601 (2001).
  106. G. Capecchi, D. De Fazio, G. Grossi, L. Peroncelli, N. Rahman.
     ``Dynamics on reactive potential energy surfaces: hyperspherical view and signatures of 'quantum chaos' ''
     Mol. Phys. 99, 443 (2001).
  107. S. Coriani, A. Halkier, A. Rizzo.
     ``The electric-field-gradient-induced birefringence and the determination of molecular quadrupole moments''.
     Recent Res. Devel. Chem. Physics, Ed. G. Pandalai, Transworld Scientific, Trivandrum, Kerala, India, Vol. 2 (2001) 1-21.
  108. D. Jonsson, P. Norman, H. Aagren, A. Rizzo, S. Coriani, K. Ruud.
     ``The Cotton-Mouton effect of gaseous CO2, N 2 O, OCS and CS2. A Cubic Response MCSCF study''.
     J. Chem. Phys. 114, 8372 (2001).
  109. A. Halkier, S. Coriani.
     ``State-of-the-art ab initio calculations of the molecular electric quadrupole moments of hydrogen fluoride''.
     Chem. Phys. Lett. 346, 329 (2001)

  110. N. Bloembergen, N. Rahman, A. Rizzo.
    “Atoms, Molecules and Quantum Dots in Laser Fields: Fundamental Processes”
    In: Conf. Proc. - Ital. Phys. Soc., 71 (2001).
     
  111. TOP

    Year 2002

  112. M. Stener and P. Decleva,
     "The description of the photoionization process by the B-spline density functional method"
     in: Recent Advances in Density Functional Methods, Vol. III, V. Barone, A. Bencini and P. Fantucci eds.,
     World Scientific Publishing Company, Singapore 2002.
  113. Lucio Randaccio, Silvano Geremia, Mauro Stener, Daniele Toffoli and Ennio Zangrando,
     "Electronic properties of the axial Co-C and Co-S bonds in B12 systems: a density functional study"
     Eur. J. Inorg. Chem. 93 (2002).
  114. D. Toffoli, M. Stener, G. Fronzoni and P. Decleva
      "Convergence of the multicenter B-spline DFT approach for the continuum"
      Chem. Phys. 276, 25 (2002).
  115. M. Stener, G. Fronzoni and P. Decleva
      "Time Dependent Density Functional Study of the Symmetry Resolved N 1s Photoionization in N 2
      Chem. Phys. Lett. 351, 469 (2002).
  116. D. Toffoli, M. Stener and P. Decleva
      "Application of the Relativistic Time Dependent Density Functional Theory to the photoionization of Xenon"
      J. Phys. B: At. Mol. Opt. Phys. 35, 1275 (2002).
  117. M. Stener, G. Fronzoni, D. Toffoli, P. Colavita, S. Furlan and P. Decleva
          "Valence and core photoemission in M@C 60 (M = Be, Mg, Ca)"
           J. Phys. B: At. Mol. Opt. Phys., 35 , 1421 (2002).
  118. M. Stener
    “Photoionization of oriented molecules: a time dependent density functional approach”
    Chem. Phys. Lett. 356, 153 (2002)
  119. D. Toffoli, M. Stener and P. Decleva
          "Photoionization of mercury: A relativistic time-dependent density-functional-theory approach"
          Phys. Rev. A 66, 012501 (2002).
  120. M. Stener, G. Fronzoni, D. Toffoli and P. Decleva
         “Time Dependent Density Functional Photoionization of CH4, NH 3, H2O and HF”
         Chem. Phys., 282, 337 (2002).
  121. Yoshi-ichi Suzuki, Mauro Stener and Tamar Seideman,
        “Theory of time-resolved photoelectron imaging. Nonperturbative calculation for an internally converting polyatomic
        molecule”
        Phys. Rev. Letters, 89, 233002 (2002).
  122. A. Rizzo, S. Coriani, B. Fernandez, O. Christiansen.
       "A coupled cluster response study of the electric dipole polarizability and first and second hyperpolarizabilities of HCl''.
       Phys. Chem. Chem. Phys. 4, 2884 (2002).
  123. M. Pecul, S. Coriani.
       ``The effect of triple excitations in coupled cluster calculations of Raman scattering cross sections''.
       Chem. Phys. Lett. 355, 327 (2002).
  124. S. Coriani, M. Pecul, A. Rizzo, P. Jørgensen, M. Jaszunski.
       ``Ab initio study of magnetochiral birefringence''.
       J. Chem. Phys. 117, 6417 (2002).
  125. K. Hald, A. Halkier, P. Jørgensen, S. Coriani.
      ``Orbital nonrelaxed coupled cluster singles and doubles with perturbative triples corrections calculations of first-order   one-electron properties''.
      J. Chem. Phys. 117, 9983 (2002).
  126. TOP

    Year 2003

  127. K. Hald, A. Halkier, P. Jørgensen, S. Coriani, C. Hättig, T. Helgaker.
    ``A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients''.
    J. Chem. Phys. 118, 2985 (2003)
  128. Yoshi-ichi Suzuki, Mauro Stener and Tamar Seideman.
      ``Multidimensional calculation of time-resolved photoelectron angular distribution. The internal conversion dynamics of pyrazine''.
      J. Chem. Phys., 118, 4432 (2003).
  129. S. Coriani, A. Halkier, D. Jonsson, J. Gauss, A. Rizzo, O. Christiansen
    "On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O and OCS"
    J. Chem. Phys. 118, 7329 (2003).
  130. D. Toffoli and P. Decleva
    "Least squares B-spline solutions of the radial Dirac equation in the continuum"
    Comput. Phys. Commun. 152, 151 (2003).
  131.  G. Fronzoni, M. Stener and P. Decleva
    “Dramatic Response Effects in the photoionization of the second row hydrides: a time dependent density functional investigation”
    J. Chem. Phys. 118, 10051 (2003).
  132.  M. Stener, G. Fronzoni and M. de Simone
    “ Time Dependent Density Functional Theory of Core Electrons Excitations ”
    Chem. Phys. Lett., 373, 115 (2003).
  133. G. Fronzoni, M. Coreno, M. de Simone, P. Franceschi, C. Furlani, S. Furlan, K. C. Prince, M. Stener and P. Decleva
    “High Resolution Inner-shell Spectroscopy and ab-initio CI calculations on TiCl4 and isoelectronic molecules”
    Phys. Chem. Chem. Phys, 5, 2758 (2003).
  134. D. Marchesan, S. Coriani and A. Rizzo
    "Density dependence of the electric-field-gradient induced birefringence of the helium, neon and argon gases"
    Mol. Phys. 101, 1851 (2003).
  135. D. Toffoli, M. Stener and P. Decleva
    "3d Photoionization along the Xenon isoelectronic series"
    J. Phys. B: At. Mol. Opt. Phys., 36, 3097 (2003).
  136. A. Rizzo and S. Coriani
    "Jones birefringence in gases. Ab initio electron correlated results for atoms and linear molecules"
    J. Chem. Phys., 119, 11064-11079 (2003).
  137. Giovanni Tauzher, Renata Dreos, Alessandro Felluga, Giorgio Nardin, Lucio Randaccio and Mauro Stener
    "Intramolecular and intermolecular O-H-O hydrogen bond in some nickel(II) complexes with tridentate amino–oxime ligands"
    Inorg. Chim. Acta 355, 361-367 (2003).
  138. Domenico Marchesan, Giovanni Moruzzi, Naseem Rahman
    "Quantum chaotic behavior in vibro-roto-torsional levels of methanol and its isotopomers"
    Chem. Phys. Lett. 381, 556-564 (2003).
  139. TOP

    Year 2004

  140. Yoshi-ichi Suzuki, Mauro Stener and Tamar Seideman
    "Theory of Time-Resolved Photoelectron Imaging. Comparison of a Density Functional with a Time-Dependent Density Functional Approach"
    J. Chem. Phys. 120, 1172-1180 (2004).
  141. G. Fronzoni, M. Stener and P. Decleva
    "Valence and core photoionization dynamics of acetylene by TD-DFT continuum approach"
    Chem. Phys. 298, 141-153 (2004).
  142. M. Stener, G. Fronzoni, D. Di Tommaso and P. Decleva
    "Density Functional study on the Circular Dichroism of photoelectron Angular Distribution from chiral derivatives of oxirane"
    J. Chem. Phys. 120 3284-3296 (2004).
  143. J.L. Cacheiro, B. Fernandez, D. Marchesan, S. Coriani, C. Haettig, A. Rizzo
    "Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon"
    Molecular Physics 102 101-110 (2004).
  144. S. Turchini, N. Zema, G. Contini, G. Alberti, M. Alagia, S. Stranges, G. Fronzoni, M. Stener, P. Decleva and T. Prosperi
    "Circular Dichroism in photoelectron spectroscopy of Free Chiral Molecules: Experiment and Theory on Methyl-oxirane"
    Phys. Rev. A 70 014502-1 (2004).
  145. J. Schiessling, M. Stener, T. Balasubramanian, L. Kjeldgaard, P. Decleva, J. Nordgren and P. A. Brühwiler,
    "Origin of Molecular Orbital Splitting of C60 on Al(110)",
    J. Phys.: Condens. Matter 16 L407 - L414 (2004).
  146. W. Klopper, S. Coriani, T. Helgaker, P. Joergensen
    ``First order relativistic corrections to response properties: the hyperpolarizability of the Ne atom''
    J. Phys. B: At. Mol. Opt. Phys. 37 3753-3763 (2004).
  147. S. Coriani, T. Helgaker, P. Joergensen, W. Klopper
    ``A closed-shell coupled-cluster treatment of the Breit--Pauli first-order relativistic energy correction"
    J. Chem. Phys., 121 6591-6598 (2004).
  148. G. Fronzoni, M. Stener, A. Reduce and P. Decleva
    "Time Dependent Density Functional Theory Calculations of Ligand K-Edge and Metal L-Edge X-Ray Absorption of a Series of Oxomolybdenum Complexes"
    J. Phys. Chem. A, 108 8467-8477 (2004).
  149. Corrado Crotti, Erica Farnetti, Teresa Celestino, Mauro Stener, and Stefano Fontana
    "Donor properties of diphosphine ligands in tungsten carbonyl complexes: synchrotron radiation XPS measurements and DFT calculations"
    Organometallics, 23 5219-5225 (2004).
  150. Alessandro Scarel, Barbara Milani, Ennio Zangrando, Mauro Stener, Sara Furlan, Giovanna Fronzoni, Giovanni Mestroni, Serafino Gladiali, Carla Carfagna and Luca Mosca
    "Palladium complexes with 3-alkyl-substituted-1,10-phenanthrolines: effect of the remote alkyl substituent on the CO/olefin copolymerization reactions"
    Organometallics, 23 5593-5605 (2004).
  151. T. Watanabe and M. Stener
    "Collisional de-excitation process of excited atoms by axially symmetric molecules"
    J. Chem. Phys., 121 9948-9958 (2004).
  152. A. Rizzo, C. Cappelli, B. Jansik, D. Jonsson, P. Salek, S. Coriani, and H. Aagren
    ``Density-functional and electron correlated study of five linear birefringences---Kerr, Cotton--Mouton, Buckingham, Jones, and magnetoelectric---in gaseous benzene''
    J. Chem. Phys. 121 8814 (2004).
  153. Chiara Cappelli, Ulf Ekstroem, Antonio Rizzo, Sonia Coriani
    "The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2"
    J. Comp. Meth. in Sciences and Engineering (JCMSE) 4 365-380 (2004).
  154. TOP

    Year 2005

  155. M. Stener, G. Fronzoni and R. De Francesco
    " Core excitations in MgO: a DFT study with cluster models "
    Chem. Phys., 309 49-58 (2005).
  156. M. Pecul, D. Marchesan, K. Ruud, S. Coriani
    ``Polarizable continuum model study of solvent effects of electronic circular dichroism parameters"
    J. Chem. Phys. 122 024106 (2005).
  157. J.C.Green and P. Decleva
    "Photoionization cross sections: a guide to electronic structure"
    Coord. Chem. Rev., 249 209 (2005).
  158. Marchesan, D.; Coriani, S.; Forzato, C.; Nitti, P.; Pitacco, G.; Ruud, K.
    "Optical Rotation Calculation of a Highly Flexible Molecule: The Case of Paraconic Acid"
    J. Phys. Chem. A. 109 1449-1453 (2005).
  159. G. Fronzoni, R. De Francesco and M. Stener .
    " Time Dependent Density Functional Theory of X-Ray absorption spectroscopy of alkaline-earth oxides"
    J. Phys. Chem. B. 109 (20) 10332-10340 (2005).
  160. Anna Giardini, Daniele Catone, Stefano Stranges, Mauro Satta, Mario Tacconi, Susanna Piccirillo, Stefano Turchini, Nicola Zema, Giorgio Contini, Tommaso Prosperi, Pietro Decleva, Devis Di Tommaso, Giovanna Fronzoni, Mauro Stener, Antonello Filippi, Maurizio Speranza,
    "Angle-Resolved Photoelectron Spectroscopy of Randomly Oriented 3-Hydroxytetrahydrofuran Enantiomers"
    Chem. Phys Chem, 6 1164-1168 (2005).
  161. M. Stener, G. Fronzoni and P. Decleva
    "Time Dependent Density Functional Theory for molecular photoionization with non-iterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies"
    J. Chem. Phys., 122 234301(1-11) (2005).
  162. S. Stranges, S. Turchini, M. Alagia, G. Alberti, G. Contini, P. Decleva, G. Fronzoni, M. Stener, N. Zema and T. Prosperi
    "Valence Photoionization Dynamics in Circular Dichroism of Chiral Free Molecules: the Methyl-Oxirane"
    J. Chem. Phys. 122 244303(1-6) (2005).
  163. C. Puzzarini, S. Coriani, A. Rizzo, J. Gauss
    "Critical analysis of the spin-rotation constants of CF2 and CCl2: a theoretical investigation"
    Chem. Phys. Lett. 409 118-123 (2005).
  164. A. Rizzo, C. Cappelli, B. Jansik, D. Jonsson, P. Salek, S. Coriani, D. J.D. Wilson, T. Helgaker, and H. Agren
    "Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase"
    J. Chem. Phys. 122 234314(1-9) (2005).
  165. D. Di Tommaso and P. Decleva
    "Branching ratio deviations from statistical behavior in core photoionization"
    J. Chem. Phys. 123 064311(1-12) (2005).
  166. S. Coriani, D. Marchesan, J. Gauss, C. Haetting, T. Helgaker, P. Joergensen
    "The accuracy of ab initio molecular geometries for systems containing second row atoms"
    J. Chem. Phys. 123 184107(1-12) (2005).
  167. G. Fronzoni, M. Stener, P. Decleva, F. Wang, T. Ziegler, E. van Lenthe, E.J. Baerends
    "Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study"
    Chem. Phys. Lett. 416 56-63 (2005).
  168. C. Forzato, G. Furlan, P. Nitti, G. Pitacco, D. Marchesan, S. Coriani, E. Valentin.
    ``A Combined Experimental and Computational Strategy in the Assignment of Absolute Configurations of 4-Methyl-5-oxo-tetrahydrofuran-3-carboxylic Acids and their Esters''
    Tetrahedron: Asymmetry, 16 3011-3023 (2005).
  169. L. Ferrighi, D. Marchesan, K. Ruud, L. Frediani, S. Coriani
    ``Gauge-origin independent magnetizabilities of solvated molecules using the Polarizable Continuum Model (PCM)''
    J. Chem. Phys., 123 204104 (1-11) (2005).
    Virt. J. Biological Phys. Res. December 1, 2005
  170. P. Decleva, G. Fronzoni, M. Stener, M. de Simone, M. Coreno, J. C. Green, N. Hazari and O. Plekan
    "Strong oscillations in molecular valence photoemission intensities"
    Phys. Rev. Letters, 95 263401 (1-4) (2005).
  171. A. Rizzo, S. Coriani
    "Birefringences: A challenge for both Theory and Experiment"
    Adv. Quant. Chem., 50 143-184 (2005).
  172. TOP

    Year 2006

  173. A. Rizzo, S. Coriani, D. Marchesan, J.L. Cacheiro, B. Fernandez, C. Haettig
    ``Density dependence of electric properties of binary mixtures of inert gases''
    Mol. Phys. 104 305-318 (2006)
  174. M. Stener, D. Di Tommaso, G. Fronzoni, P. Decleva and I. Powis
    "Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers"
    J. Chem. Phys., 124 024326 1-10 (2006).
  175. I. Garcia Cuesta, S. Coriani, P. Lazzeretti, A. M. J. Sanchez de Meras
    "From Pentalene to dicyclopenta[b,g]naphtalene, or the change towards delocalized structures"
    ChemPhysChem 7 240-244 (2006).
  176. S. Coriani, A. Haaland, T. Helgaker, P. Jørgensen
    "The equilibrium structure of ferrocene"
    ChemPhysChem 7 245-249 (2006).
  177. A. Rizzo, C. Puzzarini, S. Coriani, J. Gauss
    "The nuclear spin-rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl). An ab initio study."
    J. Chem. Phys., 124 064302 (1-10) (2006).
  178. M. Stener, D. Toffoli, G. Fronzoni and P. Decleva
    "Time Dependent Density Functional study of the photoionization dynamics of SF6"
    J. Chem. Phys, 124 114306 (1-13) (2006).
  179. D. Di Tommaso, M. Stener, G. Fronzoni, and P. Decleva
    "Conformational Effects on Circular Dichroism in the Photoelectron Angular Distribution"
    ChemPhysChem, 7 924-934 (2006).
  180. D. Toffoli, M. Stener and P. Decleva
    "Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory"
    Phys. Rev. A, 73 042704 (1-14) (2006).
  181. S. Coriani, A. Baranowska, L. Ferrighi, C. Forzato, D. Marchesan, P. Nitti, G. Pitacco, A. Rizzo, K. Ruud
    "Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters"
    Chirality, 18 357-369 (2006).
  182. G. Fronzoni, R. de Francesco, M. Stener, M. Causà
    " X-Ray absorption spectroscopy of titanium oxide by Time Dependent Density Functional calculations "
    J. Phys. Chem. B, 110 9899-9907 (2006).
  183. D. Toffoli, M. Stener, G. Fronzoni and P. Decleva
    "Photoionization Cross Section and Angular Distribution Calculations of Carbon Tetrafluoride"
    J. Chem. Phys., 124 214313 (1-10) (2006).
  184. Angelika Baranowska, Antonio Rizzo, Sonia Coriani
    "Optically induced circular and axial birefringences in achiral fluids: an ab initio study of the optical Faraday effect"
    Molecular Physics, 104 2173-2192 (2006).
  185. D. Toffoli and P. Decleva
    "Photoelectron angular distributions beyond the dipole approximation: a computational study on the N2 molecule"
    J. Phys. B: At., Mol. Opt. Phys. 39 2681-2691 (2006).
  186. R. De Francesco, M. Stener, M. Causà, D. Toffoli and G. Fronzoni
    "Time Dependent Density Functional investigation of the near-edge absorption spectra of V2O5"
    Phys. Chem. Chem. Phys., 8 4300-4310 (2006).
  187. O. Christiansen, S. Coriani, J. Gauss, C. Hättig, P. Jørgensen, F. Pawlowski, A. Rizzo
    "Accurate NLO properties for small molecules. Methods and results. "
    in "Non-Linear Optical Properties of Matter. From molecules to condensed phases",
    Series: Challenges and Advances in Computational Chemistry and Physics,
    Vol. 1 (M. Papadopoulos, A.J. Sadlej, J. Leszczynski, eds.)
    Springer, Germany, 2006. (ISBN: 1-4020-4849-1). pp 51-99.
  188. J. Durand, E. Zangrando, M, Stener, G. Fronzoni, C. Carfagna, B. Binotti, P. C. J. Kamer, C. Muller, M. Caporali, P. W. N. M. van Leeuwen, D. Vogt and B. Milani
    "Long-Lived Palladium Catalysts for CO/Vinyl Arene Polyketones Synthesis: A Solution to Deactivation Problems"
    Chem. Eur. J., 12 7639 - 7651 (2006).
  189. A. Baranowska, A. Rizzo, B. Jansik and S. Coriani
    "Non linear effects in the interaction of time-dependent fields and chiral systems. A computational investigation."
    J. Chem. Phys., 125 054107 (1-10) (2006).
  190. S. Høst, J. Olsen, B. Jansik, P. Jørgensen, S. Reine, T. Helgaker, P. Salek and S. Coriani,
    "Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories"
    in "Trends and Perspectives in Modern Computational Science",
    Lecture Series on Computer and Computational Sciences, Vol. 6 (2006) pp. 177-189.
    Eds. G. Maroulis and T. Simos. Brill Academic Publishers. ISBN10:90 04 15541 4
  191. B. Jansik, A. Rizzo, L. Frediani, K. Ruud and S. Coriani
    ``A combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement?''
    J. Chem. Phys. 125 234105 (1-9) (2006).
  192. TOP

    Year 2007

  193. Corrado Crotti, Erica Farnetti, Serena Filipuzzi, Mauro Stener, Ennio Zangrando and Paolo Moras
    "Evaluation of the Donor Ability of Phenantrolines in Iridium Complexes by Means of Synchrotron Radiation Photoemission Spectroscopy and DFT Calculations"
    Dalton Trans. 2007 133-142.
  194. J. Adachi, K. Ito, H. Yoshii, M. Yamazaki, A. Yagishita, M. Stener and P. Decleva
    "Site-specific photoemission dynamics of N2O molecules probed by fixed-molecule core-level photoelectron angular distributions"
    J. Phys. B: At. Mol. Opt. Phys., 40 29-47 (2007).
  195. P. Salek, S. Høst, L. Thøgersen, P. Jørgensen, P. Manninen, J. Olsen, B. Jansik, S. Reine, F. Pawlowski, E. Tellgren, T. Helgaker, S. Coriani
    "Linear scaling implementation of molecular electronic self-consistent field theory"
    J. Chem. Phys. 126 114110(1-16) (2007).
  196. G. Fronzoni, R. De Francesco, M. Stener and P. Decleva
    "Spin-Orbit Relativistic calculations of the core excitation spectra of SO2"
    J. Chem. Phys., 126 134308 (1-10) (2007).
  197. A. D. Buckingham, Sonia Coriani, Antonio Rizzo
    "Investigation of electric-field-gradient-induced birefringence in H2 and D2"
    Theor. Chem. Acc., 117 969 - 977 (2007).
  198. M. Stener, D. Toffoli, G. Fronzoni, P. Decleva
    "Recent advances in molecular photoionization by density functional theory based approaches"
    Theor. Chem. Acc., 117 943 - 956 (2007).
  199. Sonia Coriani, Stinne Høst, Branislav Jansík, Lea Thøgersen, Jeppe Olsen, Poul Jørgensen, Simen Reine, Filip Pawlowski, Trygve Helgaker, and Pawel Salek
    "Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory"
    J. Chem. Phys. 126 154108(1-11) (2007).
  200. P Decleva, M Stener, D M P Holland, A W Potts and L Karlsson
    "Perfluoro effects in the occupied and virtual valence orbitals of hexafluorobenzene"
    J. Phys. B, At. Mol. Opt. Phys., 40 2939 - 2959 (2007).
  201. T. Teramoto, J. Adachi, K. Hosaka, M. Yamazaki, K. Yamanouchi, N. A. Cherepkov, M. Stener, P. Decleva and A. Yagishita
    "New approach for a complete experiment: C1s photoionization in CO2 molecules "
    J. Phys. B: At. Mol. Opt. Phys., 40 F241-F250 (2007).
  202. M. Stener, A. Nardelli, R. De Francesco and G. Fronzoni
    "Optical excitations of gold nanoparticles: a quantum chemical scalar relativistic Time Dependent Density Functional study"
    J. Phys. Chem. C, 111 11862 - 11871 (2007).
  203. G. Fronzoni, R. De Francesco and M. Stener
    "TDDFT calculations of NEXAFS spectra of model systems for SO2 adsorbed on the MgO (100) surface"
    J. Phys. Chem. C, 111 13554 - 13563 (2007).
  204. T. Teramoto, J. Adachi, M. Yamazaki, K. Yamanouchi , M. Stener, P. Decleva and A. Yagishita
    "Extensive study on the C1s photoionization of CS2 molecules by multi-coincidence velocity-map imaging spectrometry"
    J. Phys. B: At. Mol. Opt. Phys., 40 4033 - 4046 (2007).
  205. D. Catone, S. Turchini, G. Contini, N. Zema, S. Irrera, T. Prosperi, M. Stener, D. Di Tommaso, and P. Decleva
    "2-amino-1-propanol vs 1-amino-2-propanol: valence band and C 1s core-level photoelectron spectra"
    J. Chem Phys., 127 144312 (1-10) (2007).
  206. H Farrokhpour, M Alagia, L Avaldi, M Bamdad, M Coreno, P Decleva, M de Simone, R Richter, S Stranges, M Tabrizchi and D Toffoli
    "Spin-orbit-activated interchannel coupling in the 3d photoionization of barium atoms"
    J. Phys. B: At. Mol. Opt. Phys., 40 4005 - 4012 (2007).
  207. Sofia Derossi, Massimo Casanova, Elisabetta Iengo, Ennio Zangrando, Mauro Stener, Enzo Alessio
    "Self-assembled metallacycles with pyrazine edges: a new example in which the unexpected molecular triangle prevails over the expected molecular square"
    Inorg. Chem., 46 11243 - 11253 (2007).
  208. Thomas Kjærgaard, Branislav Jansík, Poul Jørgensen, Sonia Coriani, Josef Michl
    "Gauge-Origin-Independent Coupled Cluster Singles and Doubles Calculation of Magnetic Circular Dichroism of Azabenzenes and Phosphabenzene Using London Orbitals"
    J. Phys. Chem. A, 111 11278 - 11286 (2007).
  209. D. Toffoli, P. Decleva, F. A. Gianturco, and R. R. Lucchese
    "Density functional theory for the photoionization dynamics of uracil"
    J. Chem. Phys. 127 234317 (1-8) (2007).
  210. TOP

    Year 2008

  211. H. Fukuzawa, X.-J. Liu, T. Teranishi, K. Sakai, G. Prümper, K. Ueda, Y. Morishita, N. Saito, M. Stener and P. Decleva
    "Fluorine K-shell photoelectron angular distribution from CF4 molecules in the molecular frame"
    Chem. Phys. Lett., 451 182 - 185 (2008).
  212. Harald Solheim, Luca Frediani, Kenneth Ruud and Sonia Coriani
    "An IEF-PCM study of solvent effects on the Faraday B term of MCD"
    Theor. Chem Acc. 119 231 - 244 (2008).
  213. Harald Solheim, Kenneth Ruud, Sonia Coriani, and Patrick Norman
    "Complex polarization propagator calculations of magnetic circular dichroism spectra"
    J. Chem. Phys. 128 094103 (1-7) (2008)
  214. M. Stener , A. Nardelli and G. Fronzoni
    "Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: a relativistic Time Dependent Density Functional study"
    J. Chem. Phys., 128 134307 (1-9) (2008)
  215. M. Kula, C. Cappelli, S. Coriani, A. Rizzo.
    "An ab-initio study of the magneto-optical rotation of diastereoisomers"
    ChemPhysChem 9 462-469 (2008)
  216. D. Toffoli and P. Decleva
    "A Multicentric Approach to the Calculation of Non dipolar Effects in Molecular Photoemission"
    J. Chem. Phys., 128 234101 (2008)
  217. M. Awasthi, Y.V. Vanne, A. Saenz, A. Castro and P. Decleva
    "Single-Active-Electron Approximation for Describing Molecules in Ultrashort Laser Pulses and Its Application to Molecular Hydrogen"
    Phys. Rev. A, 77 063403 (2008)
  218. Masakazu Yamazaki, Jun-ichi Adachi, Yasuyuki Kimura, Akira Yagishita, Mauro Stener, Piero Decleva, Nobuhiro Kosugi, Hiroshi Iwayama, Kiyonobu Nagaya, and Makoto Yao
    "Decay Channel Dependence of the Photoelectron Angular Distributions in Core Level Ionization of Ne Dimers"
    Phys. Rev. Lett., 101 043004 (1-4) (2008)
  219. M. Causà, V. Barone, M. Stener and G. Fronzoni
    "Electrostatic effects on cluster simulation of ionic crystals and surfaces"
    Journal of Physics: Conference Series, 117 012009 (1-8) (2008)
  220. M. Stener, A. Nardelli and G. Fronzoni
    "Theoretical study on the photoabsorption of MAul2- (M = V, Nb, Ta)"
    Chem. Phys. Lett. 462 358-364 (2008).
  221. Thomas Kjærgaard, Poul Jørgensen, Jeppe Olsen, Sonia Coriani, and Trygve Helgaker
    "Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling"
    J. Chem. Phys. 129 054106 (2008)
  222. H. Solheim, K. Ruud, S. Coriani and P. Norman
    "The A and B terms of magnetic circular dichroism revisited"
    J. Phys. Chem. A 112 9615-9618 (2008) (Letter)
  223. A. J. Thorvaldsen, K. Ruud, A. Rizzo, S. Coriani
    "Analytic calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals"
    J. Chem. Phys. 129 164110 (1-14) (2008).
  224. A. Kivimäki, J. Álvarez Ruiz, M. Coreno, M. Stankiewicz, G. Fronzoni and P. Decleva
    "Photoelectron spectroscopy of sulfur L levels in the SF5CF3 molecule"
    Chem. Phys. 353 202-208 (2008).
  225. A.J. Thorvaldsen, K. Ruud, K. Kristensen, P. Jørgensen, S. Coriani.
    "A density matrix-based quasienergy formulation of Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets".
    J. Chem. Phys. 129 214108 (1-27) (2008).
  226. P. Bolognesi, D. Toffoli, P. Decleva, V. Feyer, R. Flammini, L. Pravica and L. Avaldi
    "The dipole and non dipole parameters of the N K shell of the N2 molecule up to 80 eV above threshold"
    J. Phys. B: At. Mol. Opt. Phys. 41 221002 (2008).
  227. D. Toffoli and P. Decleva
    "Nondipolar effects in the photoionization dynamics of carbon tetrafluoride"
    Phys. Rev. A 78 063402 (2008).
  228. TOP

    Year 2009

  229. Dmitry Shcherbin, Andreas J. Thorvaldsen, Kenneth Ruud, Sonia Coriani and Antonio Rizzo
    "Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence"
    Phys. Chem. Chem. Phys., 11 816-825 (2009).
  230. R. De Francesco, M. Stener and G. Fronzoni
    "S K-edge NEXAFS Spectra of Model Systems for SO2 on TiO2(110) : a TDDFT Simulation"
    Phys. Chem. Chem. Phys. 11 1146-1151 (2009).
  231. Masakazu Yamazaki, Jun-ichi Adachi, Takahiro Teramoto, Akira Yagishita, M. Stener and P. Decleva
    "3-D mapping of photoemission from a single oriented H2O molecule"
    J. Phys. B: At. Mol. Opt. Phys., 42 051001 (2009).
  232. A. M. Teale, S. Coriani, and T. Helgaker
    "The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems"
    J. Chem. Phys. 130, 104111 (1-22) (2009).
  233. G. Fronzoni, M. Stener, P. Decleva, M. de Simone, M. Coreno, P. Franceschi, C. Furlani and K. C. Prince
    "X-Ray absorption spectroscopy of VOCl3, CrO2Cl2 and MnO3Cl: an experimental and theoretical study"
    J. Phys. Chem. A 113, 2914 - 2925 (2009).
  234. A. J. Thorvaldsen, L. Ferrighi, K. Ruud, H. Ågren, S. Coriani, P. Jørgensen
    "Analytic ab initio calculations of Coherent anti-Stokes Raman Scattering (CARS)"
    Phys. Chem. Chem. Phys. 11, 2293 - 2304 (2009).
  235. M. Stener G. Fronzoni and P. Decleva
    "Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: the photoionization dynamics of Cr(CO)6"
    Chem. Phys., 361, 49 - 60 (2009).
  236. Francesco L. Brancia, Mauro Stener and Alessandra Magistrato
    "A Density Functional Theory (DFT) Study on Gas-Phase Proton Transfer Reactions of Derivatized and Underivatized Peptide Ions generated by Matrix-assisted Laser Desorption Ionization"
    J. Am. Soc. Mass Spectrom., 20, 1327 - 1333 (2009).
  237. S. Turchini, D. Catone, G. Contini, N. Zema, S. Irrera, M. Stener, D. Di Tommaso, P. Decleva and T. Prosperi
    "Conformational effects in photoelectron circular dichroism of alaninol"
    ChemPhysChem, 10, 1839 - 1846 (2009).
  238. Sonia Coriani, Cristina Forzato, Giada Furlan, Patrizia Nitti, Giuliana Pitacco, Magnus Ringholm and Kenneth Ruud
    "Synthesis, characterization and assignment of the absolute configuration of 4,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylic acid and its esters: a combined experimental and theoretical investigation"
    Tetrahedron: Asymmetry 20, 1459-1467 (2009).
  239. A. Nardelli, G. Fronzoni and M. Stener
    "Theoretical study on the X-Ray absorption at the sulphur K-edge in gold nanoparticles protected by thiolates"
    J. Phys. Chem. C, 113, 14844 - 14851 (2009).
  240. T. Kjærgaard, P. Jørgensen, A. J. Thorvaldsen, P. Salek, S. Coriani
    "A gauge-origin independent formulation and implementation of Magneto-optical Activity within atomic-orbital-density based Hartree-Fock and Kohn-Sham response theories"
    J. Chem. Theory Comput. 5 1997-2020 (2009).
  241. P. Decleva, G. Fronzoni, A. Kivimäki, J. Álvarez Ruiz and S. Svensson
    "Shake-up transitions in S 2p, S 2s and F 1s photoionization of the SF6 molecule"
    J. Phys. B: At. Mol. Opt. Phys. 42 055102 (2009).
  242. Joachim Friedrich, Sonia Coriani, Trygve Helgaker, and Michael Dolg
    "Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory"
    J. Chem. Phys. 131, 154102 (2009).
  243. D. M. P. Holland, D. A. Shaw, M. Stener and P Decleva
    "A study of the valence shell electronic structure of hexafluorobenzene using photoabsorption and photoelectron spectroscopy, and TDDFT calculations"
    J. Phys. B: At. Mol. Opt. Phys., 42 245201 (2009).
  244. TOP

    Year 2010

  245. T. Osipov, M. Stener, A. Belkacem, M. Scöffler, Th. Weber, L. Schmidt, A. Landers, M. H. Prior, R. Dörner and C. L. Cocke
    "Carbon K-shell photoionization of fixed-in-space C2H4"
    Phys. Rev. A, 81 033429 (1-12) (2010).
  246. S. Coriani, T. Kjaergaard, P. Jørgensen, K. Ruud, J. Huh, R. Berger
    "An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties"
    J. Chem. Theory Comput. 6 1028-1047 (2010).
  247. A. M. Teale, S. Coriani, and T. Helgaker
    "Accurate calculation and modeling of the adiabatic connection in density functional theory".
    J. Chem. Phys. 132, 164115 (2010)
  248. S. Petretti, Y.V. Vanne, A. Saenz, A. Castro and P. Decleva
    "Alignment-Dependent Ionization of N2, O2, and CO2 in Intense Laser Fields"
    Phys. Rev. Letters 104, 223001 (2010)
  249. D. Toffoli and P. Decleva
    "Strong Oscillations in the nondipole corrections to the photoelectron angular distributions from C60"
    Phys. Rev. A 81 061201 (2010)
  250. A. Kivimaki, J. Alvarez Ruiz, M. Coreno, M. Stankiewicz, G. Fronzoni, M. Stener and P. Decleva
    "S 2p photoabsorption of the SF5CF3 molecule: experiment, theory and comparison with SF6"
    Chem. Phys., 375 101 - 109 (2010).
  251. S. Korica, A. Reinkoster , M. Braune, J. Viefhaus, D. Rolles, B. Langer, G. Fronzoni, D. Toffoli, M. Stener, P. Decleva, O. M. Al-Dossary and U. Becker.
    "Partial photoionization cross sections of C60 and C70: a gas versus adsorbed phase comparison"
    Surface Science, 604 1940 - 1944 (2010).
  252. Masakazu Yamazaki, Jun-ichi Adachi, Yasuyuki Kimura, Mauro Stener, Piero Decleva and Akira Yagishita
    "N 1s photoelectron angular distributions from fixed-in-space NO2 molecules: Stereodynamics and symmetry considerations"
    J. Chem. Phys. 133 164301 1-9 (2010).
  253. J. Schiessling, A. Grigoriev, M. Stener, L. Kjeldgaard, T. Balasubramanian, P. Decleva, R. Ahuja, J. Nordgren and P. A. Bruhwiler
    "The role of charge-charge correlations and covalent bonding in the electronic structure of adsorbed C60: C60/Al"
    J. Phys.Chem. C, 114 18686 - 18692 (2010).
  254. A. M. Teale, S. Coriani, and T. Helgaker
    "Range-dependent adiabatic connections"
    J. Chem. Phys. 133, 164112 (2010).
  255. P. O'Keeffe, P. Bolognesi, A. Mihelic, A. Moise, R. Richter, G. Cautero, L. Stebel, and R. Sergo, L. Pratica, E. Ovcharenko, P. Decleva, L. Avaldi
    "Photoelectron Angular Distributions from Polarized Ne Atoms near Threshold"
    Phys. Rev. A, 82 052522 (2010).
  256. TOP

    Year 2011

  257. A. Nardelli, G. Fronzoni and M. Stener
    "Theoretical study of sulphur L-edge XANES of thiol protected gold nanoparticles"
    Phys. Chem. Chem. Phys. 13 480-487 (2011).
  258. R. De Francesco, M. Stener and G. Fronzoni
    "Computational investigation of the L2,3-edge spectra of bulk and (110) surface of rutile TiO2"
    Surface Science, 605 500-506 (2011).
  259. Sonia Coriani, Andreas J. Thorvaldsen, Kasper Kristensen and Poul Jørgensen
    "Variational response-function formulation of vibrational circular dichroism"
    Phys. Chem. Chem. Phys., 13, 4224-4229 (2011), DOI: 10.1039/C0CP02230F, Communication
  260. Nicola Durante, Alessandro Fortunelli, Michel Broyer and Mauro Stener
    "Optical properties of Au nanoclusters from TD-DFT calculations"
    J. Phys. Chem. C, 115 6277 - 6282 (2011).
  261. M. Stener, P. Decleva, D. M. P. Holland and D. A. Shaw
    "A study of the valence shell electronic states of pyrimidine and pyrazine by photoabsorption spectroscopy and time-dependent density functional theory calculations"
    J. Phys. B: At. Mol. Opt. Phys., 44 075203 (1-18) (2011).
  262. Mauro Stener, Paola Bolognesi, Marcello Coreno, Patrick O'Keeffe, V. Feyer, Giovanna Fronzoni, Piero Decleva, Lorenzo Avaldi and Antti Kivimäki
    "Photoabsorption and S 2p photoionization of the SF6 molecule: resonances in the excitation energy range of 200-280 eV"
    The Journal of Chemical Physics, 134 174311 (1-9) (2011).
  263. Mauro Stener, Piero Decleva, Masakazu Yamazaki, Jun-ichi Adachi and Akira Yagishita
    "O1s photoionization dynamics in oriented NO2"
    J. Chem. Phys. 134 184305 (1-11) (2011).
  264. S. E. Canton, E. Plesiat, J. D. Bozek, B. S. Rude, P. Decleva, and F. Martin
    "Direct observation of Cohen-Fano interferences in vibrationally resolved valence-shell photoionization spectra of H2, N2 and CO"
    Proc. Nat. Acad. Sci. , 108 7302 (2011)
  265. Wim Klopper, Andrew M. Teale, Sonia Coriani, Thomas Bondo Pedersen, Trygve Helgaker
    "Spin flipping in ring-coupled-cluster-doubles theory"
    Chemical Physics Letters 510 147-153 (2011)
  266. S. Stranges, M. Alagia, P. Decleva, M. Stener, G. Fronzoni, D. Toffoli, M. Speranza, D. Catone, S. Turchini, T. Prosperi, N. Zema, G. Contini and Y. Keheyan
    "Valence electronic structure and conformational flexibility of Epichlorohydrin"
    Phys. Chem. Chem. Phys. 13 12517 - 12528 (2011).
  267. Mauro Del Ben, Remco W. A. Havenith, Ria Broer and Mauro Stener
    "Density Functional Study on Morphology and Photoabsorption of CdSe Nanoclusters"
    J. Phys. Chem. C, 115 16782 - 16796 (2011).
  268. Thomas Kjærgaard, Kasper Kristensen, Joanna Kauczor, Poul Jørgensen, Sonia Coriani, and Andreas J. Thorvaldsen
    "Comparison of standard and damped response formulations of magnetic circular dichroism"
    J. Chem. Phys. 135 024112 (2011).
  269. J. P. Farrell, S. Petretti, J. Forster, B. K. McFarland, L. S. Spector, Y. V. Vanne, P. Decleva, P. H. Bucksbaum, A. Saenz, and M. Guhr
    "Strong-field ionization to multiple electronic states in water"
    Phys. Rev. Letters, 107 083001 (2011).
  270. P.Lambropoulos, K.G.Papamihail, and P.Decleva
    "The Giant Resonance and Multiple Ionization of Xenon"
    J. Phys. B 44 175402 (2011).
  271. D.M.P. Holland, A.W. Potts, L. Karlsson, M. Stener, P. Decleva
    "A study of the valence shell photoionisation dynamics of pyrimidine and pyrazine"
    Chem. Phys., 390 25 - 35 (2011).
  272. Daniele Toffoli, Mauro Stener, Giovanna Fronzoni and Piero Decleva
    "Computational characterization of the HOMO-2 photoemission intensity oscillations in C60"
    Chem. Phys. Lett., 516 154 - 157 (2011).
  273. Giovanni Barcaro, Michel Broyer, Nicola Durante, Alessandro Fortunelli and Mauro Stener
    "Alloying effects on the optical properties of Ag-Au nanoclusters from TDDFT calculations"
    Journal of Physical Chemistry C, 115 24085 - 24091 (2011).
  274. M. Strømsheim, N. Kumar, S. Coriani, E. Sagvolden, A. Teale, and T. Helgaker.
    "Dispersion interactions in density-functional theory: an adiabatic connection analysis".
    J. Chem. Phys., 135 194109 (1-16) (2011).
  275. TOP

    Year 2012

  276. T. Helgaker, S. Coriani, K. Kristensen, P. Jørgensen, J. Olsen, K. Ruud.
    "Recent Advances in Wave Function-based Methods of Molecular Property Calculations".
    Chem. Rev. 112 543-631 (2012).
  277. Antonio Rizzo, Sonia Coriani, and Kenneth Ruud
    "Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy",
    in "Computational Strategies for Spectroscopy. From Small Molecules to Nanosystems",
    Editor V. Barone, Chapter 2, pp. 77-135, John Wiley & Sons, 2012.
  278. D. Catone, M. Stener, P. Decleva, G. Contini, N. Zema, T. Prosperi, V. Feyer, K. C. Prince and S. Turchini
    "Resonant circular dichroism of chiral metal-organic complex"
    Phys. Rev. Letters, 108 083001 (1-5) (2012).
  279. P. Decleva, G. Fronzoni and M. Stener
    "Giant correlation effects in the photoelectron spectrum of Ni(C3H5)2: clues from accurate calculation of ionization cross-sections"
    Theoretical Chemistry Accounts, 131 1185 (2012).
  280. T. Mizuno, J. Adachi, N. Miyauchi, M. Kazama, M. Stener, P. Decleva and A. Yagishita
    "F 1s photoelectron angular distributions of BF3 in the molecular frame as a sensitive tool of shape resonance dynamics"
    J. Chem. Phys. 136 074305 (2012).
  281. G. Fronzoni, R. De Francesco and M. Stener
    "Theoretical study of near edge x-ray absorption fine structure spectra of metal phthalocyanines at C and N K-edges"
    J. Phys. Chem. A, 116 2885 - 2894 (2012).
  282. A. Boccia, V. Lanzilotto, A. G. Marrani, S. Stranges, R. Zanoni, M. Alagia, G. Fronzoni, and P. Decleva
    "C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach"
    J. Chem. Phys. 136 134308 (2012).
  283. Sonia Coriani, Ove Christiansen, Thomas Fransson, and Patrick Norman
    "Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules"
    Phys. Rev. A 85 022507(1-8) (2012).
  284. Sonia Coriani, Thomas Fransson, Ove Christiansen, and Patrick Norman
    "Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory"
    J. Chem. Theory Comp. 8 1616-1628 (2012).
  285. Thomas Kjærgaard, Sonia Coriani and Kenneth Ruud
    "Ab initio calculation of magnetic circular dichroism"
    WIRES, Wiley Interdisciplinary Reviews-Computational Molecular Science 2 443-455 (2012).
  286. Fronzoni, Giovanna; Balducci, Gabriele; De Francesco, Renato; Romeo, Michele; Stener, Mauro
    "Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study"
    J. Phys. Chem. C, 116 (35) 18910-18919 (2012).
  287. M. Stener, P. Decleva, J. Adachi, N. Miyauchi, M. Yamazaki, and A. Yagishita
    "Recoil frame photoelectron angular distributions in core O 1s ionization of H2CO"
    J. Phys. B: At. Mol. Opt. Phys., 45 194004 (1 - 9) (2012).
  288. C. Bomme, R. Guillemin, T. Marin, L. Journel, T. Marchenko, N. Trcera, R.K. Kushawaha, M.N. Piancastelli, M. Simon, M. Stener and P. Decleva
    "Molecular-frame photoelectron angular distribution imaging studies of OCS S1s photoionization"
    J. Phys. B: At. Mol. Opt. Phys., 45 194005 (1 - 12) (2012).
  289. D. Toffoli and P. Decleva
    "Density functional theory for molecular multiphoton ionization in the perturbative regime"
    J. Chem. Phys. 137 134103 (2012).
  290. Mauro Stener, Giovanna Fronzoni and Renato De Francesco
    "Time Dependent Density Functional Theory of core electron excitations: from implementation to applications"
    in "Theoretical and Computational Developments in Modern Density Functional Theory", page 103 - 148,
    Series: Physics Research and Technology, Nova Science Publishers, NY, USA, Hardcover, October 2012, ISBN: 978-1-61942-779-2, Editor: Amlan K. Roy.
  291. Misato Kazama, Hiroshi Shinotsuka, Takashi Fujikawa, Mauro Stener, Piero Decleva, Jun-ichi Adachi, Tomoya Mizuno, Akira Yagishita
    "Multiple-scattering calculations for 1s photoelectron angular distributions from single oriented molecules in the energy region above 50 eV"
    J. Electron Spectrosc. Related Phenom., 185 535-545 (2012).
  292. Giovanna Fronzoni, Renato De Francesco and Mauro Stener
    "L2,3 edge photoabsorption spectra of bulk V2O5: a two components relativistic Time Dependent Density Functional Theory description with finite cluster model"
    J. Chem. Phys. 137 224308 (1 - 7) (2012)
  293. E. Plesiat, L. Argenti, C. Miron, E. Kukk, K. Ueda, P. Decleva and F. Martin
    "Vibrationally resolved photoelectron spectroscopy of CH4: studying electron diffraction from within"
    Phys. Rev. A, 85 023409 (2012)
  294. L Argenti, T D Thomas, E Plesiat, X -J Liu, C Miron, T Lischke, G Prumper, K Sakai, T Ouchi, R Puttner, V Sekushin, T Tanaka, M Hoshino, H Tanaka, P Decleva, K Ueda and F Martin
    "Double-slit experiment with a polyatomic molecule: vibrationally-resolved C 1s photoelectron spectra of acetylene"
    New J. Phys. 14 033012 (2012)
  295. E. Plesiat, P. Decleva and F. Martin
    "Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects"
    Phys. Chem. Chem. Phys., 14 10853 (2012)
  296. E. Plesiat, P. Decleva and F. Martin
    "Vibrationally-resolved photoelectron angular distributions from randomly-oriented and fixed-in- space N2 and CO molecules"
    J. Phys. B: At. Mol. Opt. Phys. 45 194008 (2012)
  297. Sonia Coriani, Cristina Puzzarini and Antonio Rizzo
    "First-order properties and Buckingham birefringence of N2O and OCS - A computational (re)investigation"
    Mol. Phys. 110 2543-2555 (2012)
  298. A. M. Teale, S. Coriani, T. Helgaker
    "Range-dependent adiabatic connections"
    AIP Conf. Proc. 1504 92 (2012)
  299. TOP

    Year 2013

  300. T. Mizuno, J. Adachi, M. Kazama, M. Stener, P. Decleva and A. Yagishita
    "Angular Correlation Between B K-VVAuger Electrons of BF3 Molecules and Coincident Fragment Ions: Manifestation of the Difference Between the Angular Correlation and Molecular Frame Auger Electron Angular Distribution"
    Phys. Rev. Letters, 110 043001 (1 - 5) (2013)
  301. Tobias Fahleson, Joanna Kauczor, Patrick Norman, and Sonia Coriani
    "The magnetic circular dichroism spectrum of the C60 fullerene"
    Mol. Phys., 111 1401-1404 (2013)
  302. Thomas Fransson, Sonia Coriani, Ove Christiansen, and Patrick Norman
    "Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory"
    J. Chem. Phys., 138 124311(1-12) (2013)
  303. S. Turchini, D. Catone, N. Zema, G. Contini, T. Prosperi, P. Decleva, M. Stener, F. Rondino, S. Piccirillo, K. C. Prince and M. Speranza
    "Conformational Sensitivity in Photoelectron Circular Dichroism of 3-Methylcyclopentanone"
    Chem. Phys. Chem. 14 1723 - 1732 (2013)
  304. M. Alagia, E. Bodo, P. Decleva, S.Falcinelli, A. Ponzi, R. Richter, and S. Stranges
    "Soft x-ray absorption of the allyl free radical"
    Phys. Chem. Chem. Phys., 15 1310 (2013).
  305. S. Petretti, A. Saenz, A. Castro and P. Decleva
    "Water Molecules in Ultrashort Intense Laser Fields"
    Chem. Phys. 414 45 (2013).
  306. D. Toffoli and P. Decleva
    "Multiphoton core ionization dynamics of polyatomic molecules"
    J. Phys. B: At. Mol. Opt. Phys. 46 145101 (2013).
  307. T. X. Carroll, M. G. Zahl, K. J. Borve, L. J. Saethre, P. Decleva, A. Ponzi, J. J. Kas, F. D. Vila, J. J. Rehr, T. D. Thomas
    "Intensity oscillations in the carbon 1s ionization cross sections of 2-butyne"
    J. Chem Phys., 138 234310 (2013).
  308. M. Patanen, O. Travnikova, J. Söströ, P. Decleva, T. D. Thomas, S. Svensson, N. Måensson, K. J. Bø L. J. Sære, and C. Miron
    "Strong substituent dependence in C 1s photoelectron asymmetry parameter in chlorinate ethanes"
    Phys. Rev. A, 87 063420 (2013).
  309. Oscar Baseggio, Michele Romeo, Giovanna Fronzoni, Mauro Stener
    "The near-edge X-ray-absorption fine-structure of O2 chemisorbed on Ag(110) surface studied by density functional theory"
    Surface Science, 616, 178-185 (2013).
  310. D M P Holland, D A Shaw, S Coriani, M Stener and P Decleva
    "A study of the valence shell electronic states of pyridazine by photoabsorption spectroscopy and time-dependent density functional theory calculations"
    J. Phys. B 46 175103 (1-15) (2013).
  311. D. Catone, S. Turchini, M. Stener, P. Decleva, G. Contini, T. Prosperi, V. Feyer, K. C. Prince and N. Zema
    "Photoelectron Spectroscopy and Circular Dichroism of a Chiral Metal-organic Complex"
    Rend. Fis. Acc. Lincei 24 269-275 (2013).
  312. GiovanniMaria Piccini, Remco W. A. Havenith, Ria Broer and Mauro Stener
    "Gold nanowires: a Time Dependent Density Functional assessment of plasmonic behaviour"
    J. Phys. Chem. C 117 17196 - 17204 (2013).
  313. Janusz Cukras, Sonia Coriani, Piero Decleva, Ove Christiansen and Patrick Norman
    "Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra"
    J. Chem. Phys 139 094103 (2013).
  314. M.C. Caputo S. Coriani, S. Pelloni and P. Lazzeretti
    "On the origin independence of the Verdet tensor"
    Mol. Phys., 111 1405-1413 (2013)
  315. Johannes Rekkedal, Sonia Coriani, Maria Francesca Iozzi, Andrew M. Teale, Trygve Helgaker and Thomas Bondo Pedersen
    "Communication: Analytic gradients in the random-phase approximation"
    J. Chem. Phys 139 081101 (2013).
  316. Na Lin, Cristina Forzato, Federico Berti, Fulvia Felluga, Patrizia Nitti, Giuliana Pitacco, and Sonia Coriani
    "On the Absolute Configuration of Chiral 1,4-Dihydropyridazines Synthesized by Organocatalysed Reactions"
    J. Org. Chem. 78 (2013) 11670-11679, dx.doi.org/10.1021/jo401343y
  317. Tobias Fahleson, Patrick Norman, Sonia Coriani, Antonio Rizzo, and Geert L. J. A. Rikken
    "A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes"
    J. Chem. Phys. 139, 194311 (2013); doi: 10.1063/1.4830412
  318. Joanna Kauczor, Patrick Norman, Ove Christiansen, and Sonia Coriani
    "Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory"
    J. Chem. Phys. 139, 211102 (2013); doi: 10.1063/1.4840275
  319. R.Boll, D. Anielski, C. Bostedt, J. D. Bozek, L. Christensen, R. Coffee, S. De, P. Decleva, S. W. Epp, B. Erk, L. Foucar, F. Krasniqi, J. Kupper, A. Rouzee, B. Rudek, A. Rudenko, S. Schorb, H. Stapelfeldt, M. Stener, S. Stern, S. Techert, S. Trippel, M. J. J. Vrakking, J. Ullrich, and D. Rolles
    "Femtosecond photoelectron diffraction on laser-aligned molecules: Towards time-resolved imaging of molecular structure"
    Phys. Rev. A, 88, 061402(R) (2013).
  320. Hua, Weijie; Tian, Guangjun; Fronzoni, Giovanna; Li, Xin; Stener, Mauro; Luo, Yi
    "Fe L-edge X-ray Absorption Spectra of Fe(II) Polypyridyl Spin Crossover Complexes from Time Dependent Density Functional Theory"
    J. Phys. Chem. A, 117, 14075-14085 (2013).
  321. R. K. Kushawaha, M. Patanen, R. Guillemin, L. Journel, C. Miron, M. Simon, M. N. Piancastelli and P. Decleva
    "From double-slit interference to structural information in simple hydrocarbons"
    PNAS, 110 15201 (2013).
  322. K. Ueda, C. Miron, E. Plesiat, L. Argenti, M. Patanen, K. Kooser, D. Ayuso, S. Mondal, M. Kimura, K. Sakai, O. Travnikova, A. Palacios, P. Decleva, E. Kukk, and F. Martin
    "Intramolecular photoelectron diffraction in the gas phase"
    J. Chem Phys., 139 124306 (2013).
  323. E. Kukk, D. Ayuso, T.D. Thomas, P. Decleva, M. Patanen, L. Argenti, E. Plesiat, A. Palacios, K. Kooser, O. Travnikova, S. Mondal, M. Kimura, K. Sakai, C. Miron, F. Martin, and K. Ueda.
    "Effects of molecular potential and geometry on atomic core-level photoemission over extended energy range - the case study of CO molecule"
    Phys. Rev. A, 88 033412 (2013).
  324. E. Plesiat, P. Decleva and F. Martin
    "Vibrationally resolved K-shell photoionization cross sections of methane"
    Centr. Europ. J.Phys. 11 1157 (2013).
  325. E. Plesiat, P. Decleva and F. Martin
    "Relationship between polarization-averaged molecular-frame photoelectron angular distributions and geometry"
    Phys. Rev. A, 88 064309 (2013).
  326. TOP

    Year 2014

  327. M. Romeo, G. Balducci, M. Stener and G. Fronzoni,
    "N1s and C1s NEXAFS Spectra of Model Systems for Pyridine on Si(100): a DFT Simulation"
    J. Phys. Chem. C: 118 1049 - 1061 (2014).
  328. M. Stener, P. Decleva, T. Mizuno, H. Yoshida and A. Yagishita
    "Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F"
    J. Chem. Phys., 140 044305 (2014).
  329. D. Rolles, R. Boll, M. Adolph, A. Aquila, C. Bostedt, J. D. Bozek, H. Chapman, R. Coffee, N. Coppola, P. Decleva, T. Delmas, S. W. Epp, B. Erk, F. Filsinger, L. Foucar, L. Gumprecht, A. Hö, T. Gorkhover, L. Holmegaard, P. Johnsson, Ch. Kaiser, F. Krasniqi, K.-U. Kü J. Maurer, M. Messerschmidt, R. Moshammer, W. Quevedo, I. Rajkovic, A. Rouzé B. Rudek, I. Schlichting, C. Schmidt, S. Schorb, C. D. Schrö, J. Schulz, H. Stapelfeldt, M. Stener S. Stern, S. Techert, , J. Thøen, M. J. J. Vrakking, A. Rudenko, J. KüJ. Ullrich, "Femtosecond X-Ray Photoelectron Diffraction on Gas-Phase Dibromobenzene Molecules"
    J. Phys. B, 47, 124035 (2014).
  330. Giovanni Barcaro, Luca Sementa, Alessandro Fortunelli and Mauro Stener
    "Optical properties of Ag nanoshells from TDDFT calculations"
    J. Phys. Chem. C, 118 12450 (2014).
  331. Giovanni Barcaro, Luca Sementa, Alessandro Fortunelli and Mauro Stener,
    "Comment on "(Au-Ag)144(SR)60 alloy nanomolecules" by C. Kumara and A. Dass, Nanoscale, 2011, 3, 3064"
    Nanoscale, (2014) doi: 10.1039/c4nr00514g
  332. Giovanna Fronzoni, Oscar Baseggio, Mauro Stener, Weijie Hua, Guangjun Tian, Yi Luo, Barbara Apicella, Michela Alfe', Monica de Simone, Antti A. Kivimäki , Marcello Coreno
    "Vibrationally-Resolved High-Resolution NEXAFS and XPS Spectra of Phenanthrene and Coronene"
    J. Chem. Phys., 141 044313 (2014).
  333. M. Ilchen, L. Glaser, F. Scholz, P. Walter, S. Deinert, A. Rothkirch, J. Seltmann, J. Viefhaus, P. Decleva, B. Langer, A. Knie, A. Ehresmann, O. M. Al-Dossary, M. Braune, G. Hartmann, A. Meissner, L. C. Tribedi, M. AlKhaldi, U. Becker
    "Quantum Interference - A Monitor for Molecular Properties for the Showcase of N2 and O2"
    Phys. Rev. Letters 112 023001 (2014).
  334. P. Decleva, A. Ponzi and I. Santizo
    "Interference Effects in the Valence Shell ionization of Simple Hydrocarbons"
    Journal of Physics: Conference Series 488 012016 (2014).
  335. Etienne Plesiat, Piero Decleva and Fernando Martin
    "Vibrationally resolved molecular frame photoelectron angular distributions of diatomic and polyatomic molecules"
    Journal of Physics: Conference Series 488 022022 (2014).
  336. D. Ayuso, K. Ueda, C, Miron, E. Plesiat, L. Argenti, M. Patanen, K. Kooser, S. Mondal, M. Kimura, K. Sakai, O. Travnikova, A. Palacios, P. Decleva, E. Kukk and F. Martin
    "The role of intramolecular scattering in K-shell photoionization"
    Journal of Physics: Conference Series 488 022023 (2014).
  337. E. Kukk, D. Ayuso, T.D. Thomas, P. Decleva, M. Patanen, L. Argenti, E. Plesiat, A. Palacios, K. Kooser, O. Travnikova, S. Mondal, M. Kimura, K. Sakai, C. Miron, F. Martin and K. Ueda
    "Effects of molecular potential and geometry on atomic core-level photoemission over an extended energy range - the case study of CO molecule"
    Journal of Physics: Conference Series 488 022040 (2014).
  338. A. Ponzi, C. Angeli, R. Cimiraglia, S. Coriani and P. Decleva
    "Dynamical photoionization observables of the CS molecule: the role of electron correlation"
    J. Chem Phys., 140 204304 (2014).
  339. M. Patanen, K. Kooser, L. Argenti, D. Ayuso, M. Kimura, S. Mondal, E. Plesiat, A. Palacios, K. Sakai, O. Travnikova, P. Decleva, E. Kukk, C. Miron, K. Ueda, and F. Martin
    "Vibrationally resolved C 1s photoionization cross section of CF4 - shape resonance and electron diffraction mechanisms"
    J. Phys. B: At. Mol. Opt. Phys. 47 124032 (2014).
  340. A. Ponzi and P. Decleva
    "Photoelectron interference in metallocenes: a probe of geometrical and electronic structure"
    J. Phys. Chem. A, 118 6692 (2014).
  341. P. Decleva, A. Ponzi and I. Santizo
    "Interference and Diffraction in Photoelectron Spectra"
    J. Electron Spectrosc. Related Phenom., 195 307 (2014).
  342. D. Ayuso, A. Palacios, P. Decleva, F. Martin
    "Dissociative and non-dissociative photoionization of molecular fluorine from inner and valence shells"
    J. Electron Spectrosc. Related Phenom., 195 320 (2014).
  343. Juha Vaara, Antonio Rizzo, Joanna Kauczor, Patrick Norman, and Sonia Coriani
    "Nuclear Spin Circular Dichroism"
    J. Chem. Phys. 140 134103 (1-13) (2014).
  344. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekström, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Hattig, H. Heiberg, T. Helgaker, et al.,
    "The DALTON quantum chemistry program system"
    Software focus, WIREs Comput Mol Sci 4 269-284 (2014).
  345. Fabrizio Santoro, Roberto Improta, Tobias Fahleson, Joanna Kauczor, Patrick Norman, and Sonia Coriani
    "On the Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra"
    J. Phys. Chem. Lett. 5 1806-1811 (2014).
  346. Nanna Holmgaard List, Sonia Coriani, Ove Christiansen, and Jacob Kongsted
    "Identifying the Hamiltonian Structure in Linear Response Theory
    J. Chem. Phys. 140 224103 (2014).
  347. David Crasto, Giovanni Barcaro, Mauro Stener, Luca Sementa, Alessandro Fortunelli, Amala Dass
    "Au24(SAdm)16 Nanomolecules: X-Ray Crystal Structure, Theoretical Analysis, Adaptability of Adamantane Ligands to form Au23(SAdm)16, Au25(SAdm)16 and its Relation to Au25(SR)18"
    J. Am. Chem. Soc., 136 14933 (2014).
  348. Janusz Cukras, Piero Decleva, and Sonia Coriani
    "A coupled-cluster study of photodetachment cross sections of closed-shell anions"
    J. Chem. Phys. 141 174315(1-12) (2014).
  349. Michal Straka, Petr Stepanek, Sonia Coriani and Juha Vaara
    "Nuclear spin circular dichroism in fullerenes: a computational study"
    Chem. Commun., 50 15228-15231 (2014).
  350. Rebecca Boll, Arnaud Rouz´ee, Marcus Adolph, Denis Anielski, Andrew Aquila, Sadia Bari, C´edric Bomme, Christoph Bostedt, John D. Bozek, Henry N. Chapman, Lauge Christensen, Ryan Coffee, Niccola Coppola, Sankar De, Piero Decleva, SaschaW. Epp, Benjamin Erk, Frank Filsinger, Lutz Foucar, Tais Gorkhover, Lars Gumprecht, Andr´eH¨omke, Lotte Holmegaard, Per Johnsson, Jens Kienitz, Thomas Kirspel, Faton Krasniqi, Kai-UweK¨ uhnel, Jochen Maurer, Marc Messerschmidt, Robert Moshammer,NeleM¨ uller, Benedikt Rudek, Evgeny Savelyev, Ilme Schlichting, Carlo Schmidt, Frank Scholz, Sebastian Schorb, Joachim Schulz, J¨orn Seltmann, Mauro Stener, Stephan Stern, Simone Techert, Jan Thøen, Sebastian Trippel, Marc Vrakking, Henrik Stapelfeldt, Jochen K¨upper Joachim Ullrich, Artem Rudenko and Daniel Rolles
    "Imaging Molecular Structure through Femtosecond Photoelectron Diffraction on Spatially Aligned and Oriented Gas-Phase Molecules"
    Faraday Discussions, 171 57-80 (2014).
  351. F. Calegari, D. Ayuso, A. Trabattoni, L. Belshaw, S. De Camillis, S. Anumula, F. Frassetto, L. Poletto, A. Palacios, P. Decleva, J. Greenwood, F. Martn, M. Nisoli
    "Ultrafast Electron Dynamics in a Biomolecule Initiated by Attosecond Pulses"
    Science, 346 336 (2014).
  352. M. Ruberti, V. Averbukh and P. Decleva
    "B-spline algebraic diagrammatic construction: Application to photoionization crosssections and high-order harmonic generation"
    J. Chem Phys., 141 164126 (2014).
  353. Giovanni Barcaro, Luca Sementa, Alessandro Fortunelli and Mauro Stener
    "Optical properties of Pt and Ag-Pt nanoclusters from TDDFT calculations: plasmon suppression by Pt poisoning"
    J. Phys. Chem. C, 118 28101-28108 (2014).
  354. TOP

    Year 2015

  355. D'Alessandro, Maira; Amadei, Andrea; Stener, Mauro; Aschi, Massimiliano,
    "On the use of Essential Dynamics for the study of microstructures in liquids"
    J. Comput. Chem. 36 399-407 (2015).
  356. R. Guillemin, P. Decleva, M. Stener, C. Bomme, T. Marin, L. Journel, T. Marchenko, R.K. Kushawaha, K. Jää, N. Trcera, K.P. Bowen, D.W. Lindle, M.N. Piancastelli and M. Simon
    "Schroedinger's cat at the molecular level: localizing the core hole in CS2."
    Nature Communications, 6 6166 (2015).
  357. Balducci, Gabriele; Romeo, Michele; Stener, Mauro; Fronzoni, Giovanna; Cvetko, Dean; Cossaro, Martina Dell'Angela, Gregor Kladnik, Latha Venkataraman and Alberto Morgante
    "Computational Study of Amino Mediated Molecular Interaction Evidenced in N1s NEXAFS: 1,4-Diaminobenzene on Au (111)."
    J. Phys. Chem. C, 119 1988 (2015).


TOP




Send comments to: Mauro Stener, e-mail: stener@units.it
Last update: March 6th, 2015