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Franck Jolibois, Ph.D. - Publications

Affiliations: 
Université de Toulouse, Toulouse, Occitanie, France 
Area:
Theoretical Chemistry
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50 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Schahl A, Lemassu A, Jolibois F, Réat V. Evidence for amylose inclusion complexes with multiple acyl chain lipids using solid-state NMR and theoretical approaches. Carbohydrate Polymers. 276: 118749. PMID 34823780 DOI: 10.1016/j.carbpol.2021.118749  0.741
2020 Schahl A, Gerber IC, Réat V, Jolibois F. Diversity of the Hydrogen Bond Network and Its Impact on NMR Parameters of Amylose B Polymorph: A Study Using Molecular Dynamics and DFT Calculations Within Periodic Boundary Conditions. The Journal of Physical Chemistry. B. PMID 33356276 DOI: 10.1021/acs.jpcb.0c08631  0.746
2020 Bhattacharjee N, Perrin L, Jolibois F. Relating circular dichroism to atomic structure by means of MD simulations and computed CD spectra with α-peptoids as an example. Physical Chemistry Chemical Physics : Pccp. PMID 32500890 DOI: 10.1039/D0Cp01336F  0.404
2020 Schahl A, Réat V, Jolibois F. Structures and NMR spectra of short amylose-lipid complexes. Insight using molecular dynamics and DFT quantum chemical calculations. Carbohydrate Polymers. 235: 115846. PMID 32122519 DOI: 10.1016/J.Carbpol.2020.115846  0.752
2019 Augenstreich J, Haanappel E, Ferré G, Czaplicki G, Jolibois F, Destainville N, Guilhot C, Milon A, Astarie-Dequeker C, Chavent M. The conical shape of DIM lipids promotes infection of macrophages. Proceedings of the National Academy of Sciences of the United States of America. PMID 31757855 DOI: 10.1073/Pnas.1910368116  0.31
2018 Cuny J, Jolibois F, Gerber IC. Evaluation of Gas-to-Liquid O Chemical Shift of Water: A Test Case for Molecular and Periodic Approaches. Journal of Chemical Theory and Computation. PMID 30037216 DOI: 10.1021/Acs.Jctc.8B00243  0.38
2016 Giard A, Filhol JS, Jolibois F, Cavelier F, Berthomieu D. Prediction of pKa using DFT: the nicotianamine polyacid example. Journal of Chemical Theory and Computation. PMID 27760289 DOI: 10.1021/Acs.Jctc.6B00404  0.337
2016 Angelici G, Bhattacharjee N, Roy O, Faure S, Didierjean C, Jouffret L, Jolibois F, Perrin L, Taillefumier C. Correction: Weak backbone CHO[double bond, length as m-dash]C and side chain tButBu London interactions help promote helix folding of achiral NtBu peptoids. Chemical Communications (Cambridge, England). 52: 6625. PMID 27048888 DOI: 10.1039/C6Cc90163H  0.37
2016 Angelici G, Bhattacharjee N, Roy O, Faure S, Didierjean C, Jouffret L, Jolibois F, Perrin L, Taillefumier C. Weak backbone CHO[double bond, length as m-dash]C and side chain tButBu London interactions help promote helix folding of achiral NtBu peptoids. Chemical Communications (Cambridge, England). 52: 4573-6. PMID 26940758 DOI: 10.1039/C6Cc00375C  0.457
2015 Gerber IC, Jolibois F. Theoretical gas to liquid shift of (15)N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations. Physical Chemistry Chemical Physics : Pccp. 17: 12222-7. PMID 25892187 DOI: 10.1039/C5Cp00722D  0.322
2013 Gater DL, Réat V, Czaplicki G, Saurel O, Milon A, Jolibois F, Cherezov V. Hydrogen bonding of cholesterol in the lipidic cubic phase Langmuir. 29: 8031-8038. PMID 23763339 DOI: 10.1021/La401351W  0.777
2011 Gerber I, Oubenali M, Bacsa R, Durand J, Gonçalves A, Pereira MF, Jolibois F, Perrin L, Poteau R, Serp P. Theoretical and experimental studies on the carbon-nanotube surface oxidation by nitric acid: interplay between functionalization and vacancy enlargement. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 11467-77. PMID 21922575 DOI: 10.1002/Chem.201101438  0.306
2011 Ramírez-Solís A, Jolibois F, Maron L. Born-Oppenheimer DFT molecular dynamics studies of S2O 2: Non-harmonic effects on the lowest energy isomers Chemical Physics Letters. 510: 21-26. DOI: 10.1016/J.Cplett.2011.04.091  0.538
2010 Ramírez-Solís A, Jolibois F, Maron L. Ab initio molecular dynamics studies of tetrasulfur. Dynamics coupling the C2v open and D2h closed forms of S4. The Journal of Physical Chemistry. A. 114: 12378-83. PMID 21049892 DOI: 10.1021/Jp107994K  0.587
2010 Rougier L, Milon A, Réat V, Jolibois F. Modelling the influence of hydrogen bond network on chemical shielding tensors description. GIAO-DFT study of WALP23 transmembrane α-helix as a test case Physical Chemistry Chemical Physics. 12: 6999-7008. PMID 20464012 DOI: 10.1039/B923883B  0.791
2010 Holt A, Rougier L, Réat V, Jolibois F, Saurel O, Czaplicki J, Killian JA, Milon A. Order parameters of a transmembrane helix in a fluid bilayer: case study of a WALP peptide. Biophysical Journal. 98: 1864-72. PMID 20441750 DOI: 10.1016/J.Bpj.2010.01.016  0.364
2010 Ramírez-Solís A, Jolibois F, Maron L. Ab initio molecular dynamics studies of tetrasulfur. Dynamics coupling the C2v open and D2h closed forms of S4 Journal of Physical Chemistry A. 114: 12378-12383. DOI: 10.1021/jp107994k  0.442
2010 Ramírez-Solís A, Jolibois F, Maron L. Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O4 Chemical Physics Letters. 485: 16-20. DOI: 10.1016/J.Cplett.2009.11.065  0.538
2010 Raynaud C, del Rosal I, Jolibois F, Maron L, Poteau R. Multicentered effective group potentials: Ligand-field effects in organometallic clusters and dynamical study of chemical reactivity Theoretical Chemistry Accounts. 126: 151-163. DOI: 10.1007/S00214-009-0615-Z  0.65
2009 del Rosal I, Gutmann T, Maron L, Jolibois F, Chaudret B, Walaszek B, Limbach HH, Poteau R, Buntkowsky G. DFT 2H quadrupolar coupling constants of ruthenium complexes: a good probe of the coordination of hydrides in conjuction with experiments. Physical Chemistry Chemical Physics : Pccp. 11: 5657-63. PMID 19842483 DOI: 10.1039/B822150B  0.593
2009 Del Rosal I, Jolibois F, Maron L, Philippot K, Chaudret B, Poteau R. Ligand effect on the NMR, vibrational and structural properties of tetra- and hexanuclear ruthenium hydrido clusters: a theoretical investigation. Dalton Transactions (Cambridge, England : 2003). 2142-56. PMID 19274293 DOI: 10.1039/B817055J  0.524
2009 Del Rosal I, Gutmann T, Maron L, Jolibois F, Chaudret B, Walaszek B, Limbach HH, Poteau R, Buntkowsky G. DFT 2H quadrupolar coupling constants of ruthenium complexes: A good probe of the coordination of hydrides in conjuction with experiments Physical Chemistry Chemical Physics. 11: 5657-5663. DOI: 10.1039/b822150b  0.411
2009 Del Rosal I, Jolibois F, Maron L, Philippot K, Chaudret B, Poteau R. Ligand effect on the NMR, vibrational and structural properties of tetra- and hexanuclear ruthenium hydrido clusters: A theoretical investigation Dalton Transactions. 2142-2156. DOI: 10.1039/b817055j  0.43
2009 Jolibois F, Maron L, Ramírez-Solís A. 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 N3 + Journal of Molecular Structure: Theochem. 899: 9-17. DOI: 10.1016/J.Theochem.2008.11.038  0.54
2008 del Rosal I, Maron L, Poteau R, Jolibois F. DFT calculations of 1H and 13C NMR chemical shifts in transition metal hydrides. Dalton Transactions (Cambridge, England : 2003). 3959-70. PMID 18648699 DOI: 10.1039/B802190B  0.576
2008 Fischer L, Didierjean C, Jolibois F, Semetey V, Manuel Lozano J, Briand JP, Marraud M, Poteau R, Guichard G. Propensity for local folding induced by the urea fragment in short-chain oligomers. Organic & Biomolecular Chemistry. 6: 2596-610. PMID 18600281 DOI: 10.1039/B801139G  0.45
2008 Del Rosal I, Maron L, Poteau R, Jolibois F. DFT calculations of 1H and 13C NMR chemical shifts in transition metal hydrides Dalton Transactions. 3959-3970. DOI: 10.1039/b802190b  0.477
2007 Jolibois F, Maron L, Ramírez-Solís A. Ab initio molecular dynamics evidence of a new stable symmetric Cs structure for N(OH)3 Chemical Physics Letters. 435: 34-38. DOI: 10.1016/J.Cplett.2006.12.085  0.575
2006 Raynaud C, Maron L, Daudey JP, Jolibois F. Berry pseudorotation mechanism for the interpretation of the 19F NMR spectrum in PF5 by ab initio molecular dynamics simulations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 407-13. PMID 16404755 DOI: 10.1002/Cphc.200500297  0.67
2006 Raynaud C, Daudey JP, Jolibois F, Maron L. Ab initio dynamic study of the reaction of Cl2LaR (R=H, CH3) with H2. The Journal of Physical Chemistry. A. 110: 101-5. PMID 16392845 DOI: 10.1021/Jp050771V  0.609
2006 Raynaud C, Poteau R, Maron L, Jolibois F. Ab initio molecular dynamics simulation of the UV absorption spectrum of β-ionone Journal of Molecular Structure: Theochem. 771: 43-50. DOI: 10.1016/J.Theochem.2006.03.038  0.676
2005 Raynaud C, Daudey JP, Maron L, Jolibois F. 1,4- vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface. The Journal of Physical Chemistry. A. 109: 9646-52. PMID 16866418 DOI: 10.1021/Jp052782U  0.644
2005 Soubias O, Jolibois F, Massou S, Milon A, Réat V. Determination of the orientation and dynamics of ergosterol in model membranes using uniform 13C labeling and dynamically averaged 13C chemical shift anisotropies as experimental restraints Biophysical Journal. 89: 1120-1131. PMID 15923221 DOI: 10.1529/Biophysj.105.059857  0.449
2005 Raynaud C, Maron L, Jolibois F, Daudey JP, Esteves PM, Ramírez-Solís A. Ab initio molecular dynamics: Plane waves vs. local basis: The role of energy cutoff on the convergence of molecular properties Chemical Physics Letters. 414: 161-165. DOI: 10.1016/J.Cplett.2005.08.034  0.641
2004 Soubias O, Jolibois F, Réat V, Milon A. Understanding sterol-membrane interactions, part II: Complete 1H and 13C assignments by solid-state NMR spectroscopy and determination of the hydrogen-bonding partners of cholesterol in a lipid bilayer Chemistry - a European Journal. 10: 6005-6014. PMID 15497136 DOI: 10.1002/Chem.200400246  0.804
2004 Jolibois F, Soubias O, Réat V, Milon A. Understanding sterol-membrane interactions part I: Hartree-Fock versus DFT calculations of 13C and 1H NMR isotropic chemical shifts of sterols in solution and analysis of hydrogen-bonding effects Chemistry - a European Journal. 10: 5996-6004. PMID 15497135 DOI: 10.1002/Chem.200400245  0.807
2004 Raynaud C, Maron L, Daudey JP, Jolibois F. Reconsidering Car-Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals Physical Chemistry Chemical Physics. 6: 4226-4232. DOI: 10.1039/B402163K  0.639
2002 Jolibois F, Bearpark MJ, Robb MA. Potential energy surfaces and dynamical behavior of two rigidly linked bichromophoric molecules studied by CASSCF computations and Ab initio classical trajectory simulations Journal of Physical Chemistry A. 106: 4358-4367. DOI: 10.1021/Jp015570F  0.726
2001 Blancafort L, Jolibois F, Olivucci M, Robb MA. Potential energy surface crossings and the mechanistic spectrum for intramolecular electron transfer in organic radical cations. Journal of the American Chemical Society. 123: 722-32. PMID 11456586 DOI: 10.1021/Ja003359W  0.605
2000 Jolibois F, Bearpark MJ, Klein S, Olivucci M, Robb MA. A three-state nonadiabatic model for intramolecular electronic energy transfer (IEET) in 9-anthryl-1'-naphthylalkanes studied by molecular mechanics/valence bond dynamics Journal of the American Chemical Society. 122: 5801-5810. DOI: 10.1021/Ja992717W  0.726
1999 Bearpark MJ, Celani P, Jolibois F, Olivucci M, Robb MA, Bernardi F. Characterization of the indacene S0/S1 conical intersection: An MMVB and CASSCF study Molecular Physics. 96: 645-652. DOI: 10.1080/00268979909483001  0.683
1999 Jolibois F, Grand A, Cadet J, Adamo C, Barone V. Towards an effective computational tool for the study of radiation-induced lesions of DNA bases: Hydrogen addition to thymine as a test case Chemical Physics Letters. 301: 255-262. DOI: 10.1016/S0009-2614(98)01457-2  0.588
1998 Jolibois F, Cadet J, Grand A, Subra R, Rega N, Barone V. Structures and Spectroscopic Characteristics of 5,6-Dihydro-6-thymyl and 5,6-Dihydro-5-thymyl Radicals by an Integrated Quantum Mechanical Approach Including Electronic, Vibrational, and Solvent Effects Journal of the American Chemical Society. 120: 1864-1871. DOI: 10.1021/Ja9722842  0.557
1998 Jolibois F, D'Ham C, Grand A, Subra R, Cadet J. Cis-5-hydroperoxy-6-hydroxy-5,6-dihydrothymine: Crystal structure and theoretical investigations of the electronic properties by DFT Journal of Molecular Structure: Theochem. 427: 143-155. DOI: 10.1016/S0166-1280(97)00229-7  0.583
1998 Jolibois F, D'Ham C, Grand A, Subra R, Cadet J. Cis-5-hydroperoxy-6-hydroxy-5,6-dihydrothymine: Crystal structure and theoretical investigations of the electronic properties by DFT Journal of Molecular Structure: Theochem. 427: 143-155. DOI: 10.1016/S0166-1280(97)00229-7  0.583
1998 Russo N, Toscano M, Grand A, Jolibois F. Protonation of thymine, cytosine, adenine, and guanine DNA nucleic acid bases: Theoretical investigation into the framework of density functional theory Journal of Computational Chemistry. 19: 989-1000. DOI: 10.1002/(Sici)1096-987X(19980715)19:9<989::Aid-Jcc1>3.0.Co;2-F  0.573
1997 Grand A, Jolibois F, Denis JP, Delhalle J. Comparative study of DFT(LSD-CGA) and RHF molecular structures of quinoid and aromatic model systems for head-to-tail electroactive polymers International Journal of Quantum Chemistry. 61: 689-697. DOI: 10.1002/(Sici)1097-461X(1997)61:4<689::Aid-Qua11>3.0.Co;2-1  0.49
1996 Jolibois F, Voituriez L, Grand A, Cadet J. Conformational and electronic properties of the two cis (5S,6R) and (5R,6S) diastereoisomers of 5,6-dihydroxy-5,6-dihydrothymidine: X-ray and theoretical studies. Chemical Research in Toxicology. 9: 298-305. PMID 8924607 DOI: 10.1021/tx9501344  0.559
1996 Jolibois F, Voituriez L, Grand A, Cadet J. Conformational and electronic properties of the two cis (5S,6R) and (5R,6S) diastereoisomers of 5,6-dihydroxy-5,6-dihydrothymidine: X-ray and theoretical studies. Chemical Research in Toxicology. 9: 298-305. PMID 8924607 DOI: 10.1021/tx9501344  0.559
1995 Barone V, Adamo C, Grand A, Jolibois F, Brunel Y, Subra R. Structure and ESR features of glycine radical Journal of the American Chemical Society. 117: 12618-12624. DOI: 10.1021/Ja00155A026  0.47
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