Laboratoire de Physique et Chimie des Nano-objets

Institut National des Sciences Appliquées
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Accueil du site > LPCNO > Publications

Liste des publications de Franck Jolibois

Attention, cette liste de publication peut ne pas être complète. En effet seules les publications réalisées au sein du laboratoire y sont recensées.

Liste des publications / Publications List

Année / Year 2015

Theoretical gas to liquid shift of N-15 isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations
Gerber, IC ; Jolibois, F
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17 : 12222-12227.

Année / Year 2013

Hydrogen Bonding of Cholesterol in the Lipidic Cubic Phase
Gater, D. L. ; Reat, V. ; Czaplicki, G. ; Saurel, O. ; Milon, A. ; Jolibois, F. & Cherezov, V.
Langmuir 29 : 8031-8038

Année / Year 2011

Born-Oppenheimer DFT molecular dynamics studies of S2O2 : Non-harmonic effects on the lowest energy isomers
A. Ramirez-Solis, F. Jolibois, L. Maron
CHEMICAL PHYSICS LETTERS, VL 510, 21 – 26

Theoretical and Experimental Studies on the Carbon-Nanotube Surface Oxidation by Nitric Acid : Interplay between Functionalization and Vacancy Enlargement
I. C. Gerber, M. Oubenali, R. Bacsa, J. Durand, A. Goncalves, M. F. R. Pereira, F. Jolibois, L. Perrin, R. Poteau, P. Serp
CHEMISTRY-A EUROPEAN JOURNAL, VL 17, IS 41, 11467 – 11477

Année / Year 2010

Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O(4)
A. Ramirez-Solis, F. Jolibois and L. Maron
Chem. Phys. Letter, 485, 16 – 20

Modelling the influence of hydrogen bond network on chemical shielding tensors description. GIAO-DFT study of WALP23 transmembrane alpha-helix as a test case
L. Rougier, A. Milon, V. Reat, F. Jolibois,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, V 12, IS 26, 6999-7008

Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule
A. Ramirez-Solis, F. Jolibois, L. Maron
CHEMICAL PHYSICS LETTERS, VL 485, IS 1-3, 16-20

Order Parameters of a Transmembrane Helix in a Fluid Bilayer : Case Study of a WALP Peptide
A. Holt, L. Rougier, V. Reat, F. Jolibois, O. Saurel, J. Czaplicki, J. A. Killian, A. Milon
BIOPHYSICAL JOURNAL, VL 98, IS 9, 1864-1872

Année / Year 2009

Multicentered Effective Group Potentials : ligand-field effects in organometallic clusters and dynamical study of chemical reactivity
Ch. Raynaud, I. del Rosal, L. Maron, F. Jolibois, and R. Poteau
Theo. Chem. Acc., to be published, DOI : 10.1007/s00214-009-0615-z

DFT 2H quadrupolar coupling constants of ruthenium complexes : a good probe of the coordination of hydrides in conjuction with experiments
I. del Rosal, T. Gutmann, L. Maron, F. Jolibois, B. Chaudret, B. Walaszek, H.-H. Limbach, R. Poteau, and G. Buntkowsky
Phys. Chem. Chem. Phys. 11, 5657–5663 (2009)

Ab initio molecular dynamics studies on the lowest triplet and singlet potential surfaces of the azide cation : Anharmonic effects on the vibrational spectra of linear and cyclic N-3(+)
F. Jolibois, L. Maron, and A. Ramirez-Solis
J. Mol. Struct. Theochem 899, 9–17 (2009).

Ligand effect on the NMR, vibrational and structural properties of tetra- and hexanuclear ruthenium hydrido clusters : a theoretical investigation
I. del Rosal, F. Jolibois, L. Maron, K. Philippot, B. Chaudret, and R. Poteau
Dalton Trans. pages 2142–2156 (2009).

Année / Year 2008

Propensity for local folding induced by the urea fragment in short-chain oligomers
L. Fischer, C. Didierjean, F. Jolibois, V. Semetey, J. M. Lozano, J.-P. Briand, M. Marraud, R. Poteau, and G. Guichard
Org. Biomol. Chem. 6, 2596–2610 (2008).

DFT calculations of H-1 and C-13 NMR chemical shifts in transition metal hydrides
I. del Rosal, L. Maron, R. Poteau, and F. Jolibois
Dalton Trans. pages 3959–3970 (2008).

Année / Year 2007

Ab initio molecular dynamics evidence of a new stable symmetric C-s structure for N(OH)(3)
F. Jolibois, L. Maron, and A. Ramirez-Solis
Chem. Phys. Lett. 435, 34–38 (2007).

Année / Year 2006

High-resolution C-13 NMR of sterols in model membrane
O. Soubias, F. Jolibois, A. Milon, and V. Reat
C. R. Chim. 9, 393–400, 19th GERM Congress, FRANCE, APR 04-08, 2005 (2006)

Ab initio molecular dynamics simulation of the UV absorption spectrum of beta-ionone
C. Raynaud, R. Poteau, L. Maron, and F. Jolibois
J. Mol. Struct. Theochem 771, 43–50, 7th Triennial Conference of the World-Association-of-Theoretical-and-Computational-Chemists, Cape Town, SOUTH AFRICA, 2005 (2006).

Berry pseudorotation mechanism for the interpretation of the F-19 NMR spectrum in PF5 by ab initio molecular dynamics simulations
C. Raynaud, L. Maron, J. P. Daudey, and F. Jolibois
ChemPhysChem 7, 407–413 (2006)

Ab initio dynamic study of the reaction of Cl2LaR (R = H, CH3) with H-2
C. Raynaud, J. P. Daudey, F. Jolibois, and L. Maron
J. Phys. Chem. A 110, 101–105 (2006)

Année / Year 2005

Determination of the orientation and dynamics of ergosterol in model membranes using uniform C-13 labeling and dynamically averaged C-13 chemical shift anisotropies as experimental restraints
O. Soubias, F. Jolibois, S. Massou, A. Milon, and V. Reat
Biophys. J. 89, 1120–1131 (2005).

Ab initio molecular dynamics : Plane waves vs. local basis - The role of energy cutoff on the convergence of molecular properties
C. Raynaud, L. Maron, F. Jolibois, J. P. Daudey, P. Esteves, and A. Ramirez-Solis
Chem. Phys. Lett. 414, 161–165 (2005)

1,4-vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface
C. Raynaud, J. P. Daudey, L. Maron, and F. Jolibois
J. Phys. Chem. A 109, 9646–9652 (2005).

Thèses / Thesis

Liste des brevets / Patents List