All Stories

  1. Probing the mechanisms and dynamics of gas phase hydrogen–deuterium exchange reactions of sodiated polyglycines

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

    Dr Gilles Ohanessian

  2. Hydration of the sulfate dianion in cold nanodroplets: SO42−(H2O)12and SO42−(H2O)13

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

    Dr Gilles Ohanessian

  3. Structure and Thermodynamics of Mg:Phosphate Interactions in Water: A Simulation Study

    Article • ChemPhysChem, December 2014, Wiley

    Dr Gilles Ohanessian

  4. Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds

    Article • Journal of Molecular Modeling, August 2014, Springer Science + Business Media

    Dr Gilles Ohanessian

  5. Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations

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

    Dr Gilles Ohanessian

  6. Interaction Modes and Absolute Affinities of α-Amino Acids for Mn2+: A Comprehensive Picture

    Article • ChemPhysChem, April 2013, Wiley

    Dr Gilles Ohanessian

  7. Relationship between Conformational Dynamics and Electron Transfer in a Desolvated Peptide. Part I. Structures

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

    Dr Gilles Ohanessian

  8. Relationship between Conformational Dynamics and Electron Transfer in a Desolvated Peptide. Part II. Temperature Dependence

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

    Dr Gilles Ohanessian

  9. Guiding the synthesis of pentazole derivatives and their mono- and di-oxides with quantum modeling

    Article • New Journal of Chemistry, January 2013, Royal Society of Chemistry

    Gilles Frison, Dr Gilles Ohanessian

  10. Globule to Helix Transition in Sodiated Polyalanines

    Article • The Journal of Physical Chemistry Letters, November 2012, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  11. Structure of Sodiated Polyglycines

    Article • Chemistry - A European Journal, March 2012, Wiley

    Dr Gilles Ohanessian

  12. Structures and IR Spectra of the Gramicidin S Peptide: Pushing the Quest for Low-Energy Conformations

    Article • The Journal of Physical Chemistry, January 2012, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  13. Structure of singly hydrated, protonated phospho-tyrosine

    Article • International Journal of Mass Spectrometry, December 2011, Elsevier

    Dr Gilles Ohanessian

  14. Free Energy Simulations of a GTPase: GTP and GDP Binding to Archaeal Initiation Factor 2

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

    Dr Gilles Ohanessian

  15. Comparison between α- and β-carbonic anhydrases: can Zn(His)3(H2O) and Zn(His)(Cys)2(H2O) sites lead to equivalent enzymes?

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Gilles Frison, Dr Gilles Ohanessian

  16. Assessment of density functionals for predicting the infrared spectrum of sodiated octa-glycine

    Article • International Journal of Mass Spectrometry, November 2010, Elsevier

    Dr Gilles Ohanessian

  17. ChemInform Abstract: The Delocalization of π-Electronic Systems as a Destabilizing Constraint Imposed by the σ-Frame. Allyl, Benzene, Cyclobutadiene, and Related Heteroannulenes

    Article • ChemInform, August 2010, Wiley

    Dr Gilles Ohanessian

  18. Reactivity of polynuclear zinc‐thiolate sites

    Article • International Journal of Quantum Chemistry, August 2010, Wiley

    Gilles Frison, Dr Gilles Ohanessian

  19. Thermodynamic Stability Versus Kinetic Lability of ZnS4 Core

    Article • Chemistry - An Asian Journal, May 2010, Wiley

    Gilles Frison, Dr Gilles Ohanessian

  20. Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling

    Article • Journal of the American Society for Mass Spectrometry, May 2010, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  21. Complexation of glycine by manganese (II) in the gas phase: A theoretical study

    Article • International Journal of Mass Spectrometry, March 2010, Elsevier

    Dr Gilles Ohanessian

  22. Internal Proton Transfer Leading to Stable Zwitterionic Structures in a Neutral Isolated Peptide

    Article • Angewandte Chemie, February 2010, Wiley

    Dr Gilles Ohanessian

  23. Internal Proton Transfer Leading to Stable Zwitterionic Structures in a Neutral Isolated Peptide

    Article • Angewandte Chemie International Edition, February 2010, Wiley

    Dr Gilles Ohanessian

  24. Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Gilles Ohanessian

  25. Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine

    Article • Journal of Chemical Theory and Computation, September 2009, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  26. Structural Characterization by IRMPD Spectroscopy and DFT Calculations of Deprotonated Phosphorylated Amino Acids in the Gas Phase

    Article • ChemPhysChem, July 2009, Wiley

    Dr Gilles Ohanessian

  27. Nucleophilicity of zinc-bound thiolates

    Article • Comptes Rendus Chimie, May 2009, Cellule MathDoc/CEDRAM

    Gilles Frison, Dr Gilles Ohanessian

  28. Metal-histidine-glutamate as a regulator of enzymatic cycles: a case study of carbonic anhydrase

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

    Gilles Frison, Dr Gilles Ohanessian

  29. Cu(II)-catalyzed reactions in ternary [Cu(AA)(AA – H)]+ complexes (AA = Gly, Ala, Val, Leu, Ile, t-Leu, Phe)

    Article • European Journal of Mass Spectrometry, January 2009, IM Publications

    Dr Gilles Ohanessian

  30. IRMPD Spectroscopy of a Protonated, Phosphorylated Dipeptide

    Article • ChemPhysChem, December 2008, Wiley

    Dr Gilles Ohanessian

  31. The Alkylation Mechanism of Zinc-Bound Thiolates Depends upon the Zinc Ligands

    Article • Inorganic Chemistry, August 2008, American Chemical Society (ACS)

    Gilles Frison, Dr Gilles Ohanessian

  32. The sodium ion affinities of cytosine and its methylated derivatives

    Article • Journal of Mass Spectrometry, April 2008, Wiley

    Dr Gilles Ohanessian

  33. [Nε-(γ-glutamyl) lysine] as a potential biomarker in neurological diseases : New detection method and fragmentation pathways

    Article • Journal of Mass Spectrometry, April 2008, Wiley

    Dr Gilles Ohanessian

  34. Vibrational Signatures of Protonated, Phosphorylated Amino Acids in the Gas Phase

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

    Dr Gilles Ohanessian

  35. Vibrational signatures of sodiated oligopeptides (GG–Na+, GGG–Na+, AA–Na+ and AAA–Na+) in the gas phase

    Article • International Journal of Mass Spectrometry, February 2008, Elsevier

    Dr Gilles Ohanessian

  36. The sodium ion affinities of asparagine, glutamine, histidine and arginine

    Article • International Journal of Mass Spectrometry, January 2008, Elsevier

    Dr Gilles Ohanessian

  37. A comparative study of semiempirical, ab initio, and DFT methods in evaluating metal–ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn‐biomimetic complexes

    Article • Journal of Computational Chemistry, July 2007, Wiley

    Gilles Frison, Dr Gilles Ohanessian

  38. Editorial: Special issue on Mass Spectrometry of Metal‐Containing Ions

    Article • Mass Spectrometry Reviews, April 2007, Wiley

    Dr Gilles Ohanessian

  39. The sodium ion affinities of simple Di-, Tri-, and tetrapeptides

    Article • Journal of the American Society for Mass Spectrometry, March 2007, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  40. Proton and Sodium Cation Affinities of Harpagide:  A Computational Study

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

    Dr Gilles Ohanessian

  41. The low energy tautomers and conformers of the dipeptides HisGly and GlyHis and of their sodium ion complexes in the gas phase

    Article • Physical Chemistry Chemical Physics, January 2005, Royal Society of Chemistry

    Dr Gilles Ohanessian

  42. Electrolytic electrospray ionization mass spectrometry of quaterthiophene-bridged bisporphyrins: beyond the identification tool

    Article • Journal of Mass Spectrometry, January 2005, Wiley

    Dr Gilles Ohanessian

  43. Fragmentation Mechanisms of Glycine-Cu+ in the Gas Phase. An Experimental and Theoretical Study

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

    Dr Gilles Ohanessian

  44. The Sodium Ion Affinity of Glycylglycine

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

    Dr Gilles Ohanessian

  45. Vibrational Signature of Charge Solvation vs Salt Bridge Isomers of Sodiated Amino Acids in the Gas Phase

    Article • Journal of the American Chemical Society, February 2004, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  46. Structures and fragmentations of electrosprayed Zn(II) complexes of carboxylic acids in the gas phase

    Article • International Journal of Mass Spectrometry, August 2003, Elsevier

    Dr Gilles Ohanessian

  47. The Na+ affinities of α-amino acids: side-chain substituent effects

    Article • International Journal of Mass Spectrometry, July 2003, Elsevier

    Dr Gilles Ohanessian

  48. Structures and fragmentations of zinc(II) complexes of amino acids in the gas phase

    Article • International Journal of Mass Spectrometry, July 2003, Elsevier

    Dr Gilles Ohanessian

  49. Interaction of MALDI matrix molecules with Na+ in the gas phase

    Article • International Journal of Mass Spectrometry, September 2002, Elsevier

    Dr Gilles Ohanessian

  50. A tribute to Yannik Hoppilliard

    Article • International Journal of Mass Spectrometry, September 2002, Elsevier

    Dr Gilles Ohanessian

  51. Alkali Metal Ion Binding to Amino Acids Versus Their Methyl Esters: Affinity Trends and Structural Changes in the Gas Phase

    Article • Chemistry - A European Journal, March 2002, Wiley

    Dr Gilles Ohanessian

  52. Structures and fragmentations of zinc(II) complexes of amino acids in the gas phase. III. Rearrangement versus desolvation in the electrospray formation of the glycine-zinc complex

    Article • International Journal of Mass Spectrometry, February 2001, Elsevier

    Dr Gilles Ohanessian

  53. Structures and fragmentations of zinc(II) complexes of amino acids in the gas phase. II. Decompositions of glycine–Zn(II) complexes

    Article • International Journal of Mass Spectrometry, February 2001, Elsevier

    Dr Gilles Ohanessian

  54. Complexation of glycine by atomic metal cations in the gas phase

    Article • European Journal of Mass Spectrometry, January 2001, IM Publications

    Dr Gilles Ohanessian

  55. An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions

    Article • Chemistry - A European Journal, August 2000, Wiley

    Dr Gilles Ohanessian

  56. Structures and fragmentations of zinc(II) complexes of amino acids in the gas phase. I. Electrosprayed ions which are structurally different from their liquid phase precursors

    Article • International Journal of Mass Spectrometry, July 2000, Elsevier

    Dr Gilles Ohanessian

  57. Fragmentation mechanisms of α-amino acids protonated under electrospray ionization: a collisional activation and ab initio theoretical study

    Article • International Journal of Mass Spectrometry, January 2000, Elsevier

    Dr Gilles Ohanessian

  58. Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase:ab initio and SIBFA molecular mechanics calculations

    Article • Journal of Computational Chemistry, January 2000, Wiley

    Dr Gilles Ohanessian

  59. A Quantitative Basis for a Scale of Na + Affinities of Organic and Small Biological Molecules in the Gas Phase

    Article • Journal of the American Chemical Society, September 1999, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  60. Metal–acetylene binding in gaseous WC2H2+

    Article • Chemical Physics Letters, December 1998, Elsevier

    Dr Gilles Ohanessian

  61. Interaction of proline with Cu+ in the gas phase

    Article • Comptes Rendus de l Académie des Sciences - Series IIC - Chemistry, December 1998, Elsevier

    Dr Gilles Ohanessian

  62. Interaction of Alkali Metal Cations (Li+-Cs+) with Glycine in the Gas Phase: A Theoretical Study

    Article • Chemistry - A European Journal, August 1998, Wiley

    Dr Gilles Ohanessian

  63. Na + Binding to Cyclic and Linear Dipeptides. Bond Energies, Entropies of Na + Complexation, and Attachment Sites from the Dissociation of Na + -Bound Heterodimers and ab Initio Calculations

    Article • Journal of the American Chemical Society, March 1998, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  64. Complexation of small organic molecules by Cu+

    Article • Chemical Physics Letters, December 1997, Elsevier

    Dr Gilles Ohanessian

  65. Papers from the Fourth European Workshop on FTMS

    Article • Rapid Communications in Mass Spectrometry, September 1997, Wiley

    Dr Gilles Ohanessian

  66. Energetics and Structure of Complexes of Al + with Small Organic Molecules in the Gas Phase

    Article • The Journal of Physical Chemistry A, August 1997, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  67. Theoretical Study of Tungsten Carbonyl Complexes ( n = 1−6):  Structures, Binding Energies, and Implications for Gas Phase Reactivities

    Article • The Journal of Physical Chemistry A, May 1997, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  68. Absolute Affinities of α-Amino Acids for Cu + in the Gas Phase. A Theoretical Study

    Article • Journal of the American Chemical Society, February 1997, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  69. Activation of Hydrocarbons by W + in the Gas Phase

    Article • Organometallics, January 1997, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  70. Activation of Silane by W + in the Gas Phase:  Fourier-Transform Ion Cyclotron Resonance and ab Initio Theoretical Studies

    Article • Journal of the American Chemical Society, January 1996, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  71. Unimolecular and Bimolecular Reactions of the .beta.-Distonic Ion CH3CH2OH+CH2CH2.bul.: An Experimental and Theoretical Study

    Article • The Journal of Physical Chemistry, July 1995, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  72. Modulation of the gas-phase reactivity of W+ by carbonyl ligands: Activation of hydrocarbons by W(CO)x+ (x=1-4)

    Article • Rapid Communications in Mass Spectrometry, January 1995, Wiley

    Dr Gilles Ohanessian

  73. Formation and fragmentations of organometallic complexes involving aliphatic α-amino acids and transition metal cations—a plasma desorption mass spectrometry study

    Article • Journal of Mass Spectrometry, January 1995, Wiley

    Dr Gilles Ohanessian

  74. Ion-Neutral Complexes of Protonated Alkylbenzenes: Experimental and Theoretical Studies

    Article • The Journal of Physical Chemistry, January 1995, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  75. Mechanism and Energetics for Dehydrogenation of Methane by Gaseous Iridium Ions

    Article • Organometallics, May 1994, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  76. Fourier transform ion cyclotron resonance study of the dehydrogenative polymerization of allene and propyne induced by W+ in the gas phase

    Article • Organic Mass Spectrometry, December 1993, Wiley

    Dr Gilles Ohanessian

  77. Molecular complexes of small alkanes with cobalt(1+)

    Article • The Journal of Physical Chemistry, May 1993, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  78. [C6H6iso-C3H7+] and [C6H7+C3H6] ion-molecule complexes: theoretical calculations

    Article • Journal of the American Chemical Society, March 1993, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  79. The delocalization of π electronic systems as a destabilizing constraint imposed by the σ frame. Allyl, benzene, cyclobutadiene and related heteroannulenes

    Article • Pure and Applied Chemistry, January 1993, De Gruyter

    Dr Gilles Ohanessian

  80. Analysis of correlation consistent wavefunctions: H3XH bond energies (X=C, Si and Ge)

    Article • Chemical Physics, December 1992, Elsevier

    Dr Gilles Ohanessian

  81. Inequivalence of equivalent bonds: Symmetry breaking in Co(CH3)2+

    Article • The Journal of Chemical Physics, November 1992, American Institute of Physics

    Dr Gilles Ohanessian

  82. Understanding molecular orbital wave functions in terms of resonance structures

    Article • Journal of Chemical Education, July 1991, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  83. Valence-bond concepts in transition metals: metal hydride diatomic cations

    Article • Accounts of Chemical Research, November 1990, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  84. Theoretical study of transition-metal hydrides. 5. Hafnium to mercury (HfH+ through HgH+), barium and lanthanum (BaH+ and LaH+)

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

    Dr Gilles Ohanessian

  85. Correlation-consistent valence bond method with purely local orbitals: application to hydrogen, lithium dimer, hydrogen fluoride, fluorine and collinear hydrogen (H3) and lithium (Li3)

    Article • The Journal of Physical Chemistry, May 1990, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  86. Quantitative valence bond computations of curve-crossing diagrams for model atom exchange reactions

    Article • The Journal of Physical Chemistry, May 1990, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  87. Why is SiH5- a stable intermediate while CH5- is a transition state? A quantitative curve crossing valence bond study

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

    Dr Gilles Ohanessian

  88. Quantitative valence bond computation of a curve crossing diagram for a model SN2 reaction: H- + CH3H' .fwdarw. HCH3 + H'-

    Article • The Journal of Physical Chemistry, July 1989, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  89. Hypercoordinated XHn+1 radicals for first- and second-row atoms. A valence bond analysis

    Article • Journal of the American Chemical Society, July 1989, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  90. When does electronic delocalization become a driving force of chemical bonding?

    Article • The Journal of Physical Chemistry, September 1988, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  91. Is delocalization a driving force in chemistry? First- and second-row heteroannulenes

    Article • Inorganic Chemistry, June 1988, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  92. Orthogonalized atomic orbitals and the interpretation of valence bond wavefunctions

    Article • Chemical Physics Letters, June 1987, Elsevier

    Dr Gilles Ohanessian

  93. Is delocalization a driving force in chemistry? Benzene, allyl radical, cyclobutadiene, and their isoelectronic species

    Article • Journal of the American Chemical Society, January 1987, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  94. The .pi.-distortive propensities in benzene and the allyl radical. A reply to a criticism

    Article • The Journal of Organic Chemistry, October 1986, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  95. Is the delocalized .pi. system of benzene a stable electronic system?

    Article • The Journal of Organic Chemistry, November 1985, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  96. Theoretical analysis of radical reactions: on the anomalous behavior of methyl toward fluoro-substituted olefins

    Article • The Journal of Physical Chemistry, October 1985, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  97. The valence-bond description of conjugated molecules. 40. Theoretical study of the Mills-Nixon effect, a phenomenon of .pi.-bond localization in small ring annelated aromatics

    Article • Journal of the American Chemical Society, May 1985, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  98. Theoretical study of the AsN spectrum

    Article • Chemical Physics Letters, April 1985, Elsevier

    Dr Gilles Ohanessian

  99. The valence bond description of conjugated molecules i.SCFlevel

    Article • International Journal of Quantum Chemistry, March 1985, Wiley

    Dr Gilles Ohanessian

  100. The valence bond description of conjugated molecules. II. A very simple method to approximate the structural weights of a fully correlated valence bond wavefunction

    Article • International Journal of Quantum Chemistry, March 1985, Wiley

    Dr Gilles Ohanessian

  101. Valence-bond description of conjugated molecules. 3. The through-resonance concept in para-substituted nitrobenzenes

    Article • Journal of the American Chemical Society, November 1984, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  102. Theoretical ab initio study of 1,3-dipolar cycloaddition of fulminic acid to acetylene. Support for Firestone's mechanism

    Article • Journal of the American Chemical Society, February 1983, American Chemical Society (ACS)

    Dr Gilles Ohanessian

  103. Comparison of minimal and extended basis sets in terms of resonant formulas. Application to 1,3 dipoles

    Article • Journal of the American Chemical Society, January 1982, American Chemical Society (ACS)

    Dr Gilles Ohanessian