All Stories

  1. Extensive Experimental and Computational Study of Counterion Effect in the Reaction Mechanism of NHC-Gold(I)-Catalyzed Alkoxylation of Alkynes

    Article • Organometallics, March 2016, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  2. Interaction of O2with CH4, CF4, and CCl4by Molecular Beam Scattering Experiments and Theoretical Calculations

    Article • The Journal of Physical Chemistry A, March 2016, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  3. Advances in Charge Displacement Analysis

    Article • Journal of Chemical Theory and Computation, March 2016, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  4. Cyclization of 2-Alkynyldimethylaniline on Gold(I) Cationic and Neutral Complexes

    Article • Organometallics, February 2016, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  5. Ultrafast Molecular Three-Electron Auger Decay

    Article • Physical Review Letters, February 2016, American Physical Society (APS)

    Professor Francesco Tarantelli

  6. How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes

    Article • Chemical Science, January 2016, Royal Society of Chemistry

    Professor Francesco Tarantelli

  7. Anab initioelectronic density study of the CH4–Ar, CH4–Xe, CH4–H2O and CH4–H2S complexes: insights into the nature of the intermolecular interaction

    Article • Molecular Physics, November 2015, Taylor & Francis

    Professor Francesco Tarantelli

  8. Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases

    Article • The Journal of Chemical Physics, May 2015, American Institute of Physics

    Professor Francesco Tarantelli

  9. Diffusion NMR measurements on cationic linear gold(I) complexes

    Article • Polyhedron, May 2015, Elsevier

    Professor Francesco Tarantelli

  10. Tracing electron solvation in

    Article • Chemical Physics Letters, April 2015, Elsevier

    Professor Francesco Tarantelli

  11. Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules

    Article • Chemistry - A European Journal, March 2015, Wiley

    Professor Francesco Tarantelli

  12. Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry

    Article • The Journal of Chemical Physics, February 2015, American Institute of Physics

    Dr Leonardo Belpassi, Professor Francesco Tarantelli

  13. Counterion Effect in the Reaction Mechanism of NHC Gold(I)-Catalyzed Alkoxylation of Alkynes: Computational Insight into Experiment

    Article • ACS Catalysis, February 2015, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  14. Anomalous ligand effect in gold(i)-catalyzed intramolecular hydroamination of alkynes

    Article • Chemical Communications, January 2015, Royal Society of Chemistry

    Dr Leonardo Belpassi, Professor Francesco Tarantelli

  15. Quantitative assessment of the carbocation/carbene character of the gold–carbene bond

    Article • Dalton Transactions, January 2015, Royal Society of Chemistry

    Dr Leonardo Belpassi, Professor Francesco Tarantelli

  16. H2O–CH4and H2S–CH4complexes: a direct comparison through molecular beam experiments and ab initio calculations

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Francesco Tarantelli

  17. Selectively Measuring π Back-Donation in Gold(I) Complexes by NMR Spectroscopy

    Article • Chemistry - A European Journal, December 2014, Wiley

    Professor Francesco Tarantelli

  18. Unexpected Anion Effect in the Alkoxylation of Alkynes Catalyzed by N-Heterocyclic Carbene (NHC) Cationic Gold Complexes

    Article • Chemistry - A European Journal, September 2014, Wiley

    Professor Francesco Tarantelli

  19. When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO) 3 ] 0/– and [(L)Au(CO)] 0/+

    Article • Inorganic Chemistry, September 2014, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  20. Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States

    Article • Journal of Chemical Theory and Computation, September 2014, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  21. Full Parallel Implementation of an All-Electron Four-Component Dirac–Kohn–Sham Program

    Article • Journal of Chemical Theory and Computation, September 2014, American Chemical Society (ACS)

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  22. The Chemical Bond in Gold(I) Complexes with N-Heterocyclic Carbenes

    Article • Organometallics, August 2014, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  23. Intermolecular Interaction in the H 2 S–H 2 Complex: Molecular Beam Scattering Experiments and Ab-Inito Calculations

    Article • The Journal of Physical Chemistry A, August 2014, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  24. A Quantitative View of Charge Transfer in the Hydrogen Bond: The Water Dimer Case

    Article • ChemPhysChem, July 2014, Wiley

    Professor Francesco Tarantelli

  25. An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes

    Article • Journal of Chemical Theory and Computation, March 2014, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  26. Charge-displacement analysis for excited states

    Article • The Journal of Chemical Physics, February 2014, American Institute of Physics

    Professor Francesco Tarantelli

  27. Efficient Parallel All-Electron Four-Component Dirac–Kohn–Sham Program Using a Distributed Matrix Approach II

    Article • Journal of Chemical Theory and Computation, December 2013, American Chemical Society (ACS)

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  28. Intermolecular Interaction in the NH 3 –H 2 and H 2 O–H 2 Complexes by Molecular Beam Scattering Experiments: The Role of Charge Transfer

    Article • The Journal of Physical Chemistry A, November 2013, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  29. ChemInform Abstract: Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons

    Article • ChemInform, November 2013, Wiley

    Professor Francesco Tarantelli

  30. Disentanglement of Donation and Back-Donation Effects on Experimental Observables: A Case Study of Gold-Ethyne Complexes

    Article • Angewandte Chemie, September 2013, Wiley

    Professor Francesco Tarantelli

  31. Disentanglement of Donation and Back-Donation Effects on Experimental Observables: A Case Study of Gold-Ethyne Complexes

    Article • Angewandte Chemie International Edition, September 2013, Wiley

    Professor Francesco Tarantelli

  32. NHC-Gold-Alkyne Complexes: Influence of the Carbene Backbone on the Ion Pair Structure

    Article • Organometallics, August 2013, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  33. Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons

    Article • European Journal of Inorganic Chemistry, June 2013, Wiley

    Professor Francesco Tarantelli

  34. A combined NMR/DFT study on the ion pair structure of [(PR12R2)Au(η2-3-hexyne)]BF4complexes

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Professor Francesco Tarantelli

  35. Influence of the dye molecular structure on the TiO2conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects

    Article • Energy & Environmental Science, January 2013, Royal Society of Chemistry

    Professor Francesco Tarantelli

  36. Delayed Ultrafast X-ray Induced Auger Probing

    Article • January 2013, Optical Society of America (OSA)

    Professor Francesco Tarantelli

  37. Revealing Charge-Transfer Effects in Gas-Phase Water Chemistry

    Article • Accounts of Chemical Research, September 2012, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  38. Ultrafast nucleobase photoprotection probed by soft x-rays

    Article • January 2012, Optical Society of America (OSA)

    Professor Francesco Tarantelli

  39. Charge-Displacement Analysis of the Interaction in the Ammonia–Noble Gas Complexes

    Article • The Journal of Physical Chemistry A, December 2011, American Chemical Society (ACS)

    Dr Leonardo Belpassi, Professor Francesco Tarantelli

  40. Molecular-beam study of the ammonia–noble gas systems: Characterization of the isotropic interaction and insights into the nature of the intermolecular potential

    Article • The Journal of Chemical Physics, November 2011, American Institute of Physics

    Professor Francesco Tarantelli

  41. Nature and Stability of Weak Halogen Bonds in the Gas Phase: Molecular Beam Scattering Experiments and Ab Initio Charge Displacement Calculations

    Article • Crystal Growth & Design, October 2011, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  42. Radiationless decay in the region of the 2t2g and 4eg resonances in SF6

    Article • The Journal of Chemical Physics, March 2011, American Institute of Physics

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  43. Autoionization widths by Stieltjes imaging applied to Lanczos pseudospectra

    Article • The Journal of Chemical Physics, January 2011, American Institute of Physics

    Professor Francesco Tarantelli

  44. Recent advances and perspectives in four-component Dirac–Kohn–Sham calculations

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  45. Ion pairing in NHC gold(I) olefin complexes: A combined experimental/theoretical study

    Article • Journal of Organometallic Chemistry, November 2010, Elsevier

    Professor Francesco Tarantelli

  46. Charge-Transfer Energy in the Water−Hydrogen Molecular Aggregate Revealed by Molecular-Beam Scattering Experiments, Charge Displacement Analysis, and ab Initio Calculations

    Article • Journal of the American Chemical Society, September 2010, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  47. ChemInform Abstract: Bonding Between C2 and N2: A Localization-Induced σ Bond.

    Article • ChemInform, September 2010, Wiley

    Professor Francesco Tarantelli

  48. On the Dewar-Chatt-Duncanson Model for Catalytic Gold(I) Complexes

    Article • Chemistry - A European Journal, May 2010, Wiley

    Professor Francesco Tarantelli

  49. A Phosphine Gold(I) π-Alkyne Complex: Tuning the Metal−Alkyne Bond Character and Counterion Position by the Choice of the Ancillary Ligand

    Article • Inorganic Chemistry, April 2010, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  50. An Efficient Parallel All-Electron Four-Component Dirac−Kohn−Sham Program Using a Distributed Matrix Approach

    Article • Journal of Chemical Theory and Computation, February 2010, American Chemical Society (ACS)

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  51. DFT studies of β-elimination reactions in water solution with different bases: Theory vs experiment

    Article • Journal of Molecular Structure THEOCHEM, January 2010, Elsevier

    Professor Francesco Tarantelli

  52. Merging of E2 and E1cb Reaction Mechanisms: A Combined Theoretical and Experimental Study

    Article • European Journal of Organic Chemistry, November 2009, Wiley

    Professor Francesco Tarantelli

  53. Implementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization

    Article • Journal of Computational Chemistry, April 2009, Wiley

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  54. Ion Pairing in Cationic Olefin−Gold(I) Complexes

    Article • Journal of the American Chemical Society, March 2009, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  55. Molecular photoionization cross sections by Stieltjes–Chebyshev moment theory applied to Lanczos pseudospectra

    Article • The Journal of Chemical Physics, February 2009, American Institute of Physics

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  56. Experimental and theoretical evidence of charge transfer in weakly bound complexes of water

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor Francesco Tarantelli

  57. The Auger spectroscopy of pyrimidine and halogen-substituted pyrimidines

    Article • The Journal of Chemical Physics, October 2008, American Institute of Physics

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  58. Benchmarking a model potential for the investigation of intermolecular interactions

    Article • Physica Scripta, August 2008, Institute of Physics Publishing

    Professor Francesco Tarantelli

  59. On the interatomic electronic processes following Auger decay in neon dimer

    Article • The Journal of Chemical Physics, August 2008, American Institute of Physics

    Professor Francesco Tarantelli

  60. A DFT investigation of base-catalyzed β-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment

    Article • Chemical Physics Letters, July 2008, Elsevier

    Professor Francesco Tarantelli

  61. All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements

    Article • Physical Review B, June 2008, American Physical Society (APS)

    Professor Francesco Tarantelli

  62. Poisson-transformed density fitting in relativistic four-component Dirac–Kohn–Sham theory

    Article • The Journal of Chemical Physics, March 2008, American Institute of Physics

    Professor Francesco Tarantelli

  63. On the doubly ionized states of Ar2 and their intra- and interatomic decay to Ar23+

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Professor Francesco Tarantelli

  64. The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu + (Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods

    Article • Journal of the American Chemical Society, January 2008, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  65. An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations

    Article • Chemical Physics Letters, July 2007, Elsevier

    Professor Francesco Tarantelli

  66. Interaction components in the hydrogen halide dications

    Article • Chemical Physics Letters, March 2007, Elsevier

    Professor Francesco Tarantelli

  67. Nuclear electric quadrupole moment of gold

    Article • The Journal of Chemical Physics, February 2007, American Institute of Physics

    Professor Francesco Tarantelli

  68. Computational strategies based on electron density fitting in relativistic density functional theory

    Article • October 2006, Taylor & Francis

    Professor Francesco Tarantelli

  69. The calculation of molecular double ionization spectra by Green’s functions

    Article • Chemical Physics, October 2006, Elsevier

    Professor Francesco Tarantelli

  70. Site-selected Auger electron spectroscopy of N2O

    Article • The Journal of Chemical Physics, August 2006, American Institute of Physics

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  71. Ab Initio Molecular Dynamics Simulations of Elimination Reactions in Water Solution:  Exploring the Borderline Region between the E1cb and E2 Reaction Mechanisms

    Article • The Journal of Physical Chemistry, June 2006, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  72. The Electronic Structure of Alkali Aurides. A Four-Component Dirac−Kohn−Sham Study

    Article • The Journal of Physical Chemistry A, April 2006, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  73. Electron density fitting for the Coulomb problem in relativistic density-functional theory

    Article • The Journal of Chemical Physics, March 2006, American Institute of Physics

    Professor Francesco Tarantelli

  74. Computing Molecular Energy Surfaces on a Grid

    Article • January 2006, Springer Science + Business Media

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  75. Evidence of a Borderline Region between E1cb and E2 Elimination Reaction Mechanisms:  A Combined Experimental and Theoretical Study of Systems Activated by the Pyridine Ring

    Article • Journal of the American Chemical Society, November 2005, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  76. Computational strategies for a four-component Dirac–Kohn–Sham program: Implementation and first applications

    Article • The Journal of Chemical Physics, May 2005, American Institute of Physics

    Professor Francesco Tarantelli

  77. Penning ionization of N2O molecules by He*(2S3,1) and Ne*(P2,03) metastable atoms: A crossed beam study

    Article • The Journal of Chemical Physics, April 2005, American Institute of Physics

    Professor Francesco Tarantelli

  78. Penning ionization of N2O molecules by He*(2S3,1) and Ne*(P2,03) metastable atoms: Theoretical considerations about the intermolecular interactions

    Article • The Journal of Chemical Physics, April 2005, American Institute of Physics

    Professor Francesco Tarantelli

  79. Complete valence double photoionization of SF6

    Article • The Journal of Chemical Physics, April 2005, American Institute of Physics

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  80. Microsolvation of Li + in Water Analyzed by Ionization and Double Ionization

    Article • The Journal of Physical Chemistry A, July 2004, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  81. Parallelization of a relativistic DFT code

    Article • Future Generation Computer Systems, June 2004, Elsevier

    Professor Francesco Tarantelli, Prof. Loriano Storchi

  82. Double ionization of fluorinated benzenes: Hole localization and delocalization effects

    Article • The Journal of Chemical Physics, January 2004, American Institute of Physics

    Professor Francesco Tarantelli

  83. Linear Algebra Computation Benchmarks on a Model Grid Platform

    Article • January 2003, Springer Science + Business Media

    Professor Francesco Tarantelli

  84. Strong charge-transfer effects in the Mg 2 p − 1 core-level spectrum of MgB 2

    Article • October 2002, American Physical Society (APS)

    Professor Francesco Tarantelli

  85. Foreign and native coordination effects in core-level spectra of mixed Be-Mg clusters

    Article • The Journal of Chemical Physics, August 2002, American Institute of Physics

    Professor Francesco Tarantelli

  86. Intermolecular Coulombic decay of clusters

    Article • Journal of Electron Spectroscopy and Related Phenomena, March 2001, Elsevier

    Professor Francesco Tarantelli

  87. Ab initiocalculation of energies and lifetimes of metastable dianions: The C22− resonance

    Article • The Journal of Chemical Physics, April 2000, American Institute of Physics

    Professor Francesco Tarantelli

  88. Local and nonlocal effects in the core ionization of metal-molecule adsorbates and cluster systems

    Article • March 2000, American Physical Society (APS)

    Professor Francesco Tarantelli

  89. Subspace iteration techniques for the calculation of resonances using complex symmetric Hamiltonians

    Article • The Journal of Chemical Physics, February 2000, American Institute of Physics

    Professor Francesco Tarantelli

  90. Valence-hole localization in core-valence doubly ionized states of ionic molecules and its impact on KLV Auger spectroscopy

    Article • Physical Review A, September 1999, American Physical Society (APS)

    Professor Francesco Tarantelli

  91. Impact of narrow-band excitation on resonant decay spectra

    Article • Physical Review A, August 1999, American Physical Society (APS)

    Professor Francesco Tarantelli

  92. Resonant decay spectra for energetically unselective excitation exemplified by the broadband resonant Auger spectrum of HF

    Article • Physical Review A, August 1999, American Physical Society (APS)

    Professor Francesco Tarantelli

  93. Theoretical Evidence for Delocalized Inequivalent Core Holes

    Article • The Journal of Physical Chemistry A, November 1998, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  94. Partial localization of core holes in nonsymmetrical systems

    Article • July 1998, American Physical Society (APS)

    Professor Francesco Tarantelli

  95. Highly excited electronic states of molecular clusters and their decay

    Article • The Journal of Chemical Physics, June 1998, American Institute of Physics

    Professor Francesco Tarantelli

  96. Theory of wave packet dynamics: resonant Auger spectrum of HF

    Article • Journal of Electron Spectroscopy and Related Phenomena, June 1998, Elsevier

    Professor Francesco Tarantelli

  97. Strong dynamical screening in weak chemisorption systems

    Article • Surface Science, May 1998, Elsevier

    Professor Francesco Tarantelli

  98. Dynamical core-hole screening in weak chemisorption systems

    Article • March 1998, American Physical Society (APS)

    Professor Francesco Tarantelli

  99. Controlled Interplay between Decay and Fragmentation in Resonant Auger Processes

    Article • Physical Review Letters, March 1998, American Physical Society (APS)

    Professor Francesco Tarantelli

  100. Giant Intermolecular Decay and Fragmentation of Clusters

    Article • Physical Review Letters, December 1997, American Physical Society (APS)

    Professor Francesco Tarantelli

  101. Ab initio simulation of molecular Auger spectra: Nuclear dynamics effects in the spectra of carbonyl sulfide

    Article • The Journal of Chemical Physics, October 1997, American Institute of Physics

    Professor Francesco Tarantelli

  102. On core-hole screening in chemisorption systems

    Article • Surface Science, April 1997, Elsevier

    Professor Francesco Tarantelli

  103. Core‐valence doubly ionized states: General aspects, examples, production mechanisms

    Article • The Journal of Chemical Physics, December 1996, American Institute of Physics

    Professor Francesco Tarantelli

  104. Adiabatic and nonadiabatic effects of nuclear dynamics in spectra of decaying states: Auger spectrum of HF

    Article • The Journal of Chemical Physics, November 1996, American Institute of Physics

    Professor Francesco Tarantelli

  105. Green's function calculations for doubly ionized molecular states and simulation of Auger spectra

    Article • Canadian Journal of Physics, November 1996, Canadian Science Publishing

    Professor Francesco Tarantelli

  106. Core hole screening in chemisorption systems: Role of metal-adsorbate π→π* charge transfer

    Article • October 1996, American Physical Society (APS)

    Professor Francesco Tarantelli

  107. The Auger spectra of CF4 in the light of foreign imaging

    Article • The Journal of Chemical Physics, June 1996, American Institute of Physics

    Professor Francesco Tarantelli

  108. Theoretical investigations of molecular triple ionization spectra

    Article • The Journal of Chemical Physics, June 1996, American Institute of Physics

    Professor Francesco Tarantelli

  109. Block Lanczos and many‐body theory: Application to the one‐particle Green’s function

    Article • The Journal of Chemical Physics, May 1996, American Institute of Physics

    Professor Francesco Tarantelli

  110. Ab initio block-Lanczos calculation of the Auger spectra of SiF 4 : Strong two-hole localization effects and foreign imaging

    Article • Physical Review A, April 1996, American Physical Society (APS)

    Professor Francesco Tarantelli

  111. On the calculation of shake-off satellite contributions to molecular Auger spectra

    Article • Chemical Physics Letters, March 1996, Elsevier

    Professor Francesco Tarantelli

  112. Triple Ionization of Carbon Monoxide

    Article • Physical Review Letters, February 1996, American Physical Society (APS)

    Professor Francesco Tarantelli

  113. The ab initio calculation of very many triply ionized states of molecular systems

    Article • Journal of Electron Spectroscopy and Related Phenomena, December 1995, Elsevier

    Professor Francesco Tarantelli

  114. Calculating triply ionized states of molecules by Green's functions: carbon monoxide

    Article • Journal of Electron Spectroscopy and Related Phenomena, December 1995, Elsevier

    Professor Francesco Tarantelli

  115. The ab-initio simulation of auger spectra

    Article • Journal of Electron Spectroscopy and Related Phenomena, December 1995, Elsevier

    Professor Francesco Tarantelli

  116. Time—Dependent Nuclear Dynamics of Decaying States

    Article • January 1995, Springer Science + Business Media

    Professor Francesco Tarantelli

  117. The calculation of molecular Auger spectra

    Article • Journal of Electron Spectroscopy and Related Phenomena, May 1994, Elsevier

    Professor Francesco Tarantelli

  118. Aggregation state effects in Auger spectroscopy: The fluorine KLL spectrum of KF

    Article • Physical Review Letters, January 1994, American Physical Society (APS)

    Professor Francesco Tarantelli

  119. Theoretical simulation of molecular Auger spectra: The carbon and oxygen KLL Auger spectra of formaldehyde

    Article • The Journal of Chemical Physics, November 1993, American Institute of Physics

    Professor Francesco Tarantelli

  120. Nuclear dynamics of several decaying overlapping electronic states: A time‐dependent formulation

    Article • The Journal of Chemical Physics, October 1993, American Institute of Physics

    Professor Francesco Tarantelli

  121. Foreign imaging in Auger spectroscopy: The Si 2 p spectrum of silicon tetrafluoride

    Article • Physical Review Letters, July 1993, American Physical Society (APS)

    Professor Francesco Tarantelli

  122. Nuclear dynamics of decaying states: A time‐dependent formulation

    Article • The Journal of Chemical Physics, June 1993, American Institute of Physics

    Professor Francesco Tarantelli

  123. All ab initio Auger spectra of HF and LiF: energies, intensities and vibrational shifts and broadenings

    Article • Chemical Physics Letters, April 1993, Elsevier

    Professor Francesco Tarantelli

  124. Many-body calculation of the valence photoemission spectrum of Cr(CO ) 6

    Article • January 1992, American Physical Society (APS)

    Professor Francesco Tarantelli

  125. Recent Developments in the Calculation of Molecular Auger Spectra

    Article • January 1992, Springer Science + Business Media

    Professor Francesco Tarantelli

  126. Band shape and vibrational structure in Auger spectra: Theory and application to carbon monoxide

    Article • The Journal of Chemical Physics, November 1991, American Institute of Physics

    Professor Francesco Tarantelli

  127. Orbital coupling in double-vacancy and two-electron systems

    Article • Chemical Physics Letters, August 1991, Elsevier

    Professor Francesco Tarantelli

  128. Double vacancies in the cores of silane and tetrafluorosilane

    Article • Physical Review A, July 1991, American Physical Society (APS)

    Professor Francesco Tarantelli

  129. Many dicationic states and two‐hole population analysis as a bridge to Auger spectra: Strong localization phenomena in BF3

    Article • The Journal of Chemical Physics, January 1991, American Institute of Physics

    Professor Francesco Tarantelli

  130. Bonding between C2 and N2: a localization-induced .sigma. bond

    Article • Journal of the American Chemical Society, December 1990, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  131. Non-analyticity of self-consistent field approaches: failure of predicting symmetry

    Article • Journal of Physics B Atomic Molecular and Optical Physics, November 1990, Institute of Physics Publishing

    Professor Francesco Tarantelli

  132. pKa of zinc-bound water and nucleophilicity of hydroxo-containing species. Ab initio calculations on models for zinc enzymes

    Article • Inorganic Chemistry, April 1990, American Chemical Society (ACS)

    Professor Claudio Luchinat, Professor Francesco Tarantelli

  133. Valence ionization of HCl. An investigation of many‐body effects

    Article • The Journal of Chemical Physics, April 1990, American Institute of Physics

    Professor Francesco Tarantelli

  134. Dicationic states of hydrocarbons and a statistical approach to their Auger spectra

    Article • The Journal of Chemical Physics, March 1990, American Institute of Physics

    Professor Francesco Tarantelli

  135. Correlation phenomena in the ionization of CN dimers

    Article • Journal of Electron Spectroscopy and Related Phenomena, January 1990, Elsevier

    Professor Francesco Tarantelli

  136. On the auger spectrum of ethylene

    Article • Journal of Electron Spectroscopy and Related Phenomena, January 1990, Elsevier

    Professor Francesco Tarantelli

  137. Symmetry breaking and symmetry restoring in ions of loosely bound systems

    Article • The Journal of Chemical Physics, December 1989, American Institute of Physics

    Professor Francesco Tarantelli

  138. Valence ionization and the electron affinities of the open and cyclic forms of Se3and Te3

    Article • The Journal of Chemical Physics, September 1989, American Institute of Physics

    Professor Francesco Tarantelli

  139. Doubly ionized states of ethylene: Auger spectrum, potential energy surfaces and nuclear dynamics

    Article • The Journal of Chemical Physics, August 1989, American Institute of Physics

    Professor Francesco Tarantelli

  140. Diisocyan oder Cyanisocyan?

    Article • Angewandte Chemie, June 1989, Wiley

    Professor Francesco Tarantelli

  141. Diisocyanogen or Isocyanogen?

    Article • Angewandte Chemie International Edition in English, June 1989, Wiley

    Professor Francesco Tarantelli

  142. A theoretical study on the co-ordination of dinitrogen and related molecules to nickel(0): ‘ab initio’ calculations on the model compounds [Ni(PH3)2(N2)], [Ni(PH3)2(N2CH2...

    Article • Journal of the Chemical Society Dalton Transactions, January 1989, Royal Society of Chemistry

    Professor Francesco Tarantelli

  143. Kinetic Paths from the Hyperspherical Perspective: Ab initio Potential Energy Surface for the O(3 P) + H 2 Reaction

    Article • January 1989, Springer Science + Business Media

    Professor Francesco Tarantelli

  144. Theoretical study of fluoromethane photoionization cross sections and angular distributions

    Article • Journal of Structural Chemistry, January 1989, Springer Science + Business Media

    Professor Francesco Tarantelli

  145. On the choice of orbital bases for configuration interaction

    Article • The Journal of Chemical Physics, October 1988, American Institute of Physics

    Professor Francesco Tarantelli

  146. Theoretical study of K-shell excitations in formaldehyde

    Article • Chemical Physics, May 1988, Elsevier

    Professor Francesco Tarantelli

  147. Iron–formaldehyde interaction: ‘ab initio’ calculations on the model compounds [Fe(CO)4–n(PH3)n(η2-CH2O)](n= 0, 2, or 4)

    Article • Journal of the Chemical Society Dalton Transactions, January 1988, Royal Society of Chemistry

    Professor Francesco Tarantelli

  148. Non-Hartree-Fock mean fields for molecules: critical tests

    Article • Journal of Physics B Atomic and Molecular Physics, October 1987, Institute of Physics Publishing

    Professor Francesco Tarantelli

  149. Double vacancies in the core of benzene

    Article • The Journal of Chemical Physics, February 1987, American Institute of Physics

    Professor Francesco Tarantelli

  150. Theoretical investigation of many dicationic states and the Auger spectrum of benzene

    Article • The Journal of Chemical Physics, February 1987, American Institute of Physics

    Professor Francesco Tarantelli

  151. On double vacancies in the core

    Article • The Journal of Chemical Physics, December 1986, American Institute of Physics

    Professor Francesco Tarantelli

  152. A Green’s function and configuration interaction investigation on the doubly ionized states of H2O

    Article • The Journal of Chemical Physics, November 1985, American Institute of Physics

    Professor Francesco Tarantelli

  153. On the Auger spectrum of silane

    Article • Chemical Physics Letters, November 1985, Elsevier

    Professor Francesco Tarantelli

  154. On the doubly ionized states of ammonia

    Article • Chemical Physics Letters, July 1985, Elsevier

    Professor Francesco Tarantelli

  155. An experimental ESCA investigation of some copper complexes involving CO

    Article • Inorganica Chimica Acta, August 1984, Elsevier

    Professor Francesco Tarantelli

  156. A CI investigation on the core ionized and core-Rydberg excited states of NH2

    Article • Chemical Physics Letters, September 1982, Elsevier

    Professor Francesco Tarantelli

  157. A CI investigation on the ionized states of BeH2

    Article • Chemical Physics Letters, October 1981, Elsevier

    Professor Francesco Tarantelli

  158. Theoretical investigation of the ground and core hole states of [Cu(NH3)2CO]+ and [Cu(NH3)3CO]+. Models for the reversible binding of carbon monoxide to copper(I) complexes

    Article • Inorganic Chemistry, August 1981, American Chemical Society (ACS)

    Professor Francesco Tarantelli

  159. A non-empirical LCAO MO SCF investigation of the ground and core hole states of some simple AH2 systems

    Article • Chemical Physics, October 1980, Elsevier

    Professor Francesco Tarantelli

  160. A CI investigation of the core ionized states derived from 1A1 and 3B1 methylene

    Article • Chemical Physics, October 1980, Elsevier

    Professor Francesco Tarantelli