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List of works by Gilles Ohanessian

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

scientific article published on 01 February 2008

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

scientific article published on 22 August 2014

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

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

scientific article published on 04 February 2011

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

scientific article published in January 2009

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

scientific article

Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations

scientific article published on 01 August 2014

Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2.

scientific article published on 2 May 2011

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

scientific article published on 01 October 2015

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

scientific article published in 1989

IRMPD spectroscopy of a protonated, phosphorylated dipeptide

scientific article

Interaction modes and absolute affinities of α-amino acids for Mn2+: a comprehensive picture

scientific article published on 15 April 2013

Internal proton transfer leading to stable zwitterionic structures in a neutral isolated peptide

scientific article published in March 2010

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

scientific article

Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine

scientific article published in September 2009

Probing the mechanisms and dynamics of gas phase hydrogen-deuterium exchange reactions of sodiated polyglycines

scientific article published in February 2015

Proton and sodium cation affinities of harpagide: a computational study

scientific article published on 01 June 2006

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

article by P. Maitre et al published May 1990 in The journal of physical chemistry

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

scientific article published on 01 February 2013

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

article

Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops

scientific article

Structural characterization by IRMPD spectroscopy and DFT calculations of deprotonated phosphorylated amino acids in the gas phase.

scientific article

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

scientific article published in April 2010

Structure and thermodynamics of Mg:phosphate interactions in water: a simulation study

scientific article published on 21 December 2014

Structure of singly hydrated, protonated phospho-tyrosine

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

scientific article published in February 2010

Structure of sodiated polyglycines.

scientific article

Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations

scientific article published on 9 December 2011

The alkylation mechanism of zinc-bound thiolates depends upon the zinc ligands

scientific article published on 20 August 2008

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

scientific article published on 9 September 2005

The sodium ion affinities of cytosine and its methylated derivatives

scientific article published in April 2008

The sodium ion affinities of simple di-, tri-, and tetrapeptides

scientific article published on 08 December 2006

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

scholarly article by Heinz H. Büker et al published May 1997 in Journal of Physical Chemistry A

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

Thermodynamic stability versus kinetic lability of ZnS4 core

scientific article published in June 2010

Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

scientific article published on 01 October 2015

Vibrational signature of charge solvation vs salt bridge isomers of sodiated amino acids in the gas phase

scientific article

Vibrational signatures of protonated, phosphorylated amino acids in the gas phase

scientific article

[Nepsilon-(gamma-glutamyl) lysine] as a potential biomarker in neurological diseases: new detection method and fragmentation pathways

scientific article published in April 2008

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