Laboratoire de Physique et Chimie de Nano-Objets
Institut National des Sciences Appliquées
135 avenue de Rangueil, 31077 TOULOUSE CEDEX 4 - FRANCE
Tél : 00 33 05 61 55 96 51 | Fax : (+33) (0)5 61 55 96 97
135 avenue de Rangueil, 31077 TOULOUSE CEDEX 4 - FRANCE
Tél : 00 33 05 61 55 96 51 | Fax : (+33) (0)5 61 55 96 97
Accueil du site > LPCNO > Équipes > Modélisation Physique et Chimique > Publications
Modélisation Physique et Chimique : publications de l equipe
publications classees par type annee2009
2-Indenylidene Pincer Complexes of Zirconium and Palladium
P. Oulie, N. Nebra, N. Saffon, L. Maron, B. Martin-Vaca, and D. Bourissou
J. Am. Chem. Soc. 131, 3493–3498 (2009).
P. Oulie, N. Nebra, N. Saffon, L. Maron, B. Martin-Vaca, and D. Bourissou
J. Am. Chem. Soc. 131, 3493–3498 (2009).
A DFT study of the single electron reduction and silylation of the U-O bond of the uranyl dication in a macrocyclic environment
A. Yahia, P. L. Arnold, J. B. Love, and L. Maron
Chem. Comm. pages 2402–2404 (2009).
A. Yahia, P. L. Arnold, J. B. Love, and L. Maron
Chem. Comm. pages 2402–2404 (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).
F. Jolibois, L. Maron, and A. Ramirez-Solis
J. Mol. Struct. Theochem 899, 9–17 (2009).
Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation
J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, and J. G. Angyan
Phys. Rev. Lett. 102, 096404 (2009).
J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, and J. G. Angyan
Phys. Rev. Lett. 102, 096404 (2009).
Can 1,3-butadiene be catalytically hydrophosphinated in the presence of Cp2EuH ? A DFT investigation
M. Mercy and L. Maron
Dalton Trans. pages 3014–3025 (2009).
M. Mercy and L. Maron
Dalton Trans. pages 3014–3025 (2009).
Decamethylytterbocene complexes of bipyridines and diazabutadienes : Multiconfigurational ground states and open-shell singlet formation
C. H. Booth, M. D. Walter, D. Kazhdan, Y.-J. Hu, W. W. Lukens, E. D. Bauer, L. Maron, O. Eisenstein, and R. A. Andersen
J. Am. Chem. Soc. 131, 6480–6491 (2009).
C. H. Booth, M. D. Walter, D. Kazhdan, Y.-J. Hu, W. W. Lukens, E. D. Bauer, L. Maron, O. Eisenstein, and R. A. Andersen
J. Am. Chem. Soc. 131, 6480–6491 (2009).
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)
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)
Evaluation of new thiadiazoles and benzothiazoles as potential radioprotectors : Free radical scavenging activity in vitro and theoretical studies (QSAR, DFT)
C. Prouillac, P. Vicendo, J.-C. Garrigues, R. Poteau, and G. Rima
Free Radical Biol. Med. 46, 1139–1148 (2009).
C. Prouillac, P. Vicendo, J.-C. Garrigues, R. Poteau, and G. Rima
Free Radical Biol. Med. 46, 1139–1148 (2009).
Gold(i) complexes of phosphanyl gallanes : From interconverting to separable coordination isomers
M. Sircoglou, M. Mercy, N. Saffon, Y. Coppel, G. Bouhadir, L. Maron, and D. Bourissou
Angew. Chem., Int. ed. Eng. 48, 3454–3457 (2009)
M. Sircoglou, M. Mercy, N. Saffon, Y. Coppel, G. Bouhadir, L. Maron, and D. Bourissou
Angew. Chem., Int. ed. Eng. 48, 3454–3457 (2009)
Hydrogen for x-group exchange in CH3X (X = Cl, Br, I, OMe, and NMe2) by monomeric [1,2,4-(Me3C)(3)C5H2](2)CeH : Experimental and computational support for a carbenoid mechanism
E. L. Werkema, R. A. Andersen, A. Yahia, L. Maron, and O. Eisenstein
Organometallics 28, 3173–3185 (2009).
E. L. Werkema, R. A. Andersen, A. Yahia, L. Maron, and O. Eisenstein
Organometallics 28, 3173–3185 (2009).
Influence of nitrogen doping on the radial breathing mode in carbon nanotubes
I. C. Gerber, P. Puech, A. Gannouni, and W. Bacsa
Phys. Rev. B 79, 075423 (2009).
I. C. Gerber, P. Puech, A. Gannouni, and W. Bacsa
Phys. Rev. B 79, 075423 (2009).
Is Thorium a d Transition Metal or an Actinide ? An Answer from a DFT Study of the Reaction between Pyridine N-Oxide and Cp2M(CH3)(2) with M = Zr, Th, and U
A. Yahia and L. Maron
Organometallics 28, 672–679 (2009).
A. Yahia and L. Maron
Organometallics 28, 672–679 (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).
I. del Rosal, F. Jolibois, L. Maron, K. Philippot, B. Chaudret, and R. Poteau
Dalton Trans. pages 2142–2156 (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
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
On the Initiation Mechanism of Syndiospecific Styrene Polymerization Catalyzed by Single-Component ansa-Lanthanidocenes
L. Perrin, Y. Sarazin, E. Kirillov, J.-F. Carpentier, and L. Maron
Chem. Eur. J. 15, 3773–3783 (2009).
L. Perrin, Y. Sarazin, E. Kirillov, J.-F. Carpentier, and L. Maron
Chem. Eur. J. 15, 3773–3783 (2009).
2008
A DFT study of the mechanism of polymerization of epsilon-caprolactone initiated by organolanthanide borohydride complexes
N. Barros, P. Mountford, S. M. Guillaume, and L. Maron
Chem. Eur. J. 14, 5507–5518 (2008).
N. Barros, P. Mountford, S. M. Guillaume, and L. Maron
Chem. Eur. J. 14, 5507–5518 (2008).
Cationic Methyl Complexes of the Rare-Earth Metals : An Experimental and Computational Study on Synthesis, Structure, and Reactivity
M. U. Kramer, D. Robert, S. Arndt, P. M. Zeimentz, T. P. Spaniol, A. Yahia, L. Maron, O. Eisenstein, and J. Okuda
Inorg. Chem. 47, 9265–9278 (2008).
M. U. Kramer, D. Robert, S. Arndt, P. M. Zeimentz, T. P. Spaniol, A. Yahia, L. Maron, O. Eisenstein, and J. Okuda
Inorg. Chem. 47, 9265–9278 (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).
I. del Rosal, L. Maron, R. Poteau, and F. Jolibois
Dalton Trans. pages 3959–3970 (2008).
DFT investigation of the catalytic hydromethylation of olefins by scandocenes. 2. Influence of the ansa ligand on propene and isobutene hydromethylation
N. Barros, O. Eisenstein, L. Maron, and T. D. Tilley
Organometallics 27, 2252–2257 (2008).
N. Barros, O. Eisenstein, L. Maron, and T. D. Tilley
Organometallics 27, 2252–2257 (2008).
Estimating the “Steric clash” at cis peptide bonds
S. Mathieu, R. Poteau, and G. Trinquier
J. Phys. Chem. B 112, 7894–7902 (2008).
S. Mathieu, R. Poteau, and G. Trinquier
J. Phys. Chem. B 112, 7894–7902 (2008).
Group 10 and 11 Metal Boratranes (Ni, Pd, Pt, CuCl, AgCl, AuCl, and Au+) Derived from a Triphosphine-Borane
M. Sircoglou, S. Bontemps, G. Bouhadir, N. Saffon, K. Miqueu, W. Gu, M. Mercy, C.-H. Chen, B. M. Foxman, L. Maron, O. V. Ozerov, and D. Bourissou
J. Am. Chem. Soc. 130, 16729–16738 (2008).
M. Sircoglou, S. Bontemps, G. Bouhadir, N. Saffon, K. Miqueu, W. Gu, M. Mercy, C.-H. Chen, B. M. Foxman, L. Maron, O. V. Ozerov, and D. Bourissou
J. Am. Chem. Soc. 130, 16729–16738 (2008).
How Elementary Mercury Reacts in the Presence of Halogen Radicals and/or Halogen Anions : A DFT Investigation
L. Maron, A. Dommergue, C. Ferrari, M. Delacour-Larose, and X. Fain
Chem. Eur. J. 14, 8322–8329 (2008).
L. Maron, A. Dommergue, C. Ferrari, M. Delacour-Larose, and X. Fain
Chem. Eur. J. 14, 8322–8329 (2008).
Linear uranium complexes X2UL5 with L=cyanide, isocyanate : DFT evidence for similarities between uranyl (X = O) and uranocene (X = Cp) derivatives
N. Iche-Tarrat, N. Barros, C. J. Marsden, and L. Maron
Chem. Eur. J. 14, 2093–2099 (2008).
N. Iche-Tarrat, N. Barros, C. J. Marsden, and L. Maron
Chem. Eur. J. 14, 2093–2099 (2008).
Metabolism of Phenylahistin Enantiomers by Cytochromes P450 : A Possible Explanation for Their Different Cytotoxicity Metabolism of Phenylahistin Enantiomers by Cytochromes P450 : A Possible Explanation for Their Different Cytotoxicity
L. Perrin, C. Aninat, V. Hamon, Y. Hayashi, C. Abadie, B. Heyd, F. Andre, and M. Delaforge
Drug Metab. Disp. 36, 2381–2392 (2008).
L. Perrin, C. Aninat, V. Hamon, Y. Hayashi, C. Abadie, B. Heyd, F. Andre, and M. Delaforge
Drug Metab. Disp. 36, 2381–2392 (2008).
Metallaboratranes derived from a triphosphanyl-borane : Intrinsic C-3 symmetry supported by a Z-type ligand
S. Bontemps, G. Bouhadir, W. Gu, M. Mercy, C.-H. Chen, B. M. Foxman, L. Maron, O. V. Ozerov, and D. Bourissou
Angew. Chem., Int. ed. Eng. 47, 1481–1484 (2008).
S. Bontemps, G. Bouhadir, W. Gu, M. Mercy, C.-H. Chen, B. M. Foxman, L. Maron, O. V. Ozerov, and D. Bourissou
Angew. Chem., Int. ed. Eng. 47, 1481–1484 (2008).
New insights into the polymerization of methyl methacrylate initiated by rare-earth borohydride complexes : A combined experimental and computational approach
N. Barros, M. Schappacher, P. Dessuge, L. Maron, and S. M. Gullaume
Chem. Eur. J. 14, 1881–1890 (2008).
N. Barros, M. Schappacher, P. Dessuge, L. Maron, and S. M. Gullaume
Chem. Eur. J. 14, 1881–1890 (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).
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).
Rare-earth metal alkyl and hydride complexes stabilized by a cyclen-derived [NNNN] macrocyclic ancillary ligand
M. Ohashi, M. Konkol, I. del Rosal, R. Poteau, L. Maron, and J. Okuda
J. Am. Chem. Soc. 130, 6920+ (2008).
M. Ohashi, M. Konkol, I. del Rosal, R. Poteau, L. Maron, and J. Okuda
J. Am. Chem. Soc. 130, 6920+ (2008).
Synthesis and Reactivity of [Penta(4-halogenophenyl)cyclopentadienyl]-[hydrotris(indazolyl)borat o]ruthenium(II) Complexes : Rotation-Induced Fosbury Flop in an Organometallic Molecular Turnstile
A. Carella, J.-P. Launay, R. Poteau, and G. Rapenne
Chem. Eur. J. 14, 8147–8156 (2008).
A. Carella, J.-P. Launay, R. Poteau, and G. Rapenne
Chem. Eur. J. 14, 8147–8156 (2008).
The effect of ketoconazole on the pharmacokinetics and pharmacodynamics of ixabepilone : A first in class epothilone B analogue in late-phase clinical development
S. Goel, M. Cohen, S. N. Coemezoglu, L. Perrin, F. Andre, D. Jayabalan, L. Lacono, A. Comprelli, V. T. Ly, D. Zhang, C. Xu, W. G. Humphreys, H. McDaid, G. Goldberg, S. B. Horwitz, and S. Mani
Clin. Cancer Res. 14, 2701–2709 (2008).
S. Goel, M. Cohen, S. N. Coemezoglu, L. Perrin, F. Andre, D. Jayabalan, L. Lacono, A. Comprelli, V. T. Ly, D. Zhang, C. Xu, W. G. Humphreys, H. McDaid, G. Goldberg, S. B. Horwitz, and S. Mani
Clin. Cancer Res. 14, 2701–2709 (2008).
Tracking reactive intermediates in phosphine-promoted reactions with ambiphilic phosphino-boranes
S. Moebs-Sanchez, G. Bouhadir, N. Saffon, L. Maron, and D. Bourissou
Chem. Comm. pages 3435–3437 (2008).
S. Moebs-Sanchez, G. Bouhadir, N. Saffon, L. Maron, and D. Bourissou
Chem. Comm. pages 3435–3437 (2008).
2007
A new non-symmetric N(OH)(3) species : Comparison with the C-3 species and thermochemistry at the HF, DFT, MP2, MP4 and CCSD(T) levels of theory
L. Maron and A. Ramirez-Solis
J. Mol. Struct. Theochem 802, 111–115 (2007).
L. Maron and A. Ramirez-Solis
J. Mol. Struct. Theochem 802, 111–115 (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).
F. Jolibois, L. Maron, and A. Ramirez-Solis
Chem. Phys. Lett. 435, 34–38 (2007).
All-cis helical polypeptides
R. Poteau and G. Trinquier
J. Org. Chem. 72, 8251–8258 (2007).
R. Poteau and G. Trinquier
J. Org. Chem. 72, 8251–8258 (2007).
Amphiphilic organic ion pairs in solution : A theoretical study
V. Pradines, R. Poteau, and V. Pimienta
ChemPhysChem 8, 1524–1533 (2007).
V. Pradines, R. Poteau, and V. Pimienta
ChemPhysChem 8, 1524–1533 (2007).
Chemoselectivity in sigma bond activation by lanthanocene complexes from a DFT perspective : reactions of Cp(2)LnR (R = CH3, H, SiH3) with SiH4 and CH3-SiH3
L. Perrin, O. Eisenstein, and L. Maron
New. J. Chem. 31, 549–555 (2007).
L. Perrin, O. Eisenstein, and L. Maron
New. J. Chem. 31, 549–555 (2007).
Enforced eta(1)-fluorenyl and indenyl coordination to zirconium : Geometrically constrained and sterically expanded complexes derived from the bifunctional (FluPPh(2)NAr)(-) and (IndPPh(2)NAr)(-) ligands
P. Oulie, C. Freund, N. Saffon, B. Martin-Vaca, L. Maron, and D. Bourissou
Organometallics 26, 6793–6804 (2007).
P. Oulie, C. Freund, N. Saffon, B. Martin-Vaca, L. Maron, and D. Bourissou
Organometallics 26, 6793–6804 (2007).
Lanthanide complexes of amino-carbenes : On the samarium-carbene bond from DFT calculations
L. Maron and D. Bourissou
Organometallics 26, 1100–1103 (2007).
L. Maron and D. Bourissou
Organometallics 26, 1100–1103 (2007).
London dispersion forces by range-separated hybrid density functional with second order perturbational corrections : The case of rare gas complexes
I. C. Gerber and J. G. Angyan
J. Chem. Phys. 126, 044103 (2007).
I. C. Gerber and J. G. Angyan
J. Chem. Phys. 126, 044103 (2007).
New nonsymmetric P(OH)(3) species. Comparison with the C-3 isomer and themochemistry at the DFT, MP2, and CCSD(T) levels of theory
L. Maron and A. Ramirez-Solis
J. Phys. Chem. A 111, 3173–3177 (2007).
L. Maron and A. Ramirez-Solis
J. Phys. Chem. A 111, 3173–3177 (2007).
Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids
I. C. Gerber, J. G. Angyan, M. Marsman, and G. Kresse
J. Chem. Phys. 127, 054101 (2007).
I. C. Gerber, J. G. Angyan, M. Marsman, and G. Kresse
J. Chem. Phys. 127, 054101 (2007).
Reactions of monomeric [1,2,4-(Me3C)(3)C5H2](2)CeH and CO with or without H-2 : An experimental and computational study
E. L. Werkema, L. Maron, O. Eisenstein, and R. A. Andersen
J. Am. Chem. Soc. 129, 2529–2541 (2007).
E. L. Werkema, L. Maron, O. Eisenstein, and R. A. Andersen
J. Am. Chem. Soc. 129, 2529–2541 (2007).
Single but stronger UO, double but weaker UNMe bonds : The tale told by Cp2UO and Cp2UNR
N. Barros, D. Maynau, L. Maron, O. Eisenstein, G. Zi, and R. A. Andersen
Organometallics 26, 5059–5065 (2007).
N. Barros, D. Maynau, L. Maron, O. Eisenstein, G. Zi, and R. A. Andersen
Organometallics 26, 5059–5065 (2007).
The crucial role of the f electrons in the bent or linear configuration of uranium cyanido metallocenes
J. Maynadie, N. Barros, J.-C. Berthet, P. Thuery, L. Maron, and M. Ephritikhine
Angew. Chem., Int. ed. Eng. 46, 2010–2012 (2007).
J. Maynadie, N. Barros, J.-C. Berthet, P. Thuery, L. Maron, and M. Ephritikhine
Angew. Chem., Int. ed. Eng. 46, 2010–2012 (2007).
Transient palladadiphosphanylcarbenes : Singlet carbenes with an “inverse” electronic configuration (p(pi)(2) instead of sigma(2)) and unusual transannular metal-carbene interactions (pi(C -> Pd) donation and sigma(Pd -> C) back-donation)
J. Vignolle, H. Gornitzka, L. Maron, W. W. Schoeller, D. Bourissou, and G. Bertrand
J. Am. Chem. Soc. 129, 978–985 (2007).
J. Vignolle, H. Gornitzka, L. Maron, W. W. Schoeller, D. Bourissou, and G. Bertrand
J. Am. Chem. Soc. 129, 978–985 (2007).
Transition-metal complexes featuring z-type ligands : Agreement or discrepancy between geometry and d(n) configuration ?
M. Sircoglou, S. Bontemps, M. Mercy, N. Saffon, M. Takahashi, G. Bouhadir, L. Maron, and D. Bourissou
Angew. Chem., Int. ed. Eng. 46, 8583–8586 (2007).
M. Sircoglou, S. Bontemps, M. Mercy, N. Saffon, M. Takahashi, G. Bouhadir, L. Maron, and D. Bourissou
Angew. Chem., Int. ed. Eng. 46, 8583–8586 (2007).
2006
A DFT study of stannane dehydrocoupling catalyzed by Cp2LaH
C. Raynaud, L. Perrin, and L. Maron
Organometallics 25, 3143–3151 (2006)
C. Raynaud, L. Perrin, and L. Maron
Organometallics 25, 3143–3151 (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)
C. Raynaud, J. P. Daudey, F. Jolibois, and L. Maron
J. Phys. Chem. A 110, 101–105 (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).
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).
An electrochemical and DFT study on selected beta-diketiminato metal complexes
S. Ibrahim, A. Khvostov, M. Lappert, L. Maron, L. Perrin, C. Pickett, and A. Protchenko
Dalton Trans. pages 2591–2596 (2006)
S. Ibrahim, A. Khvostov, M. Lappert, L. Maron, L. Perrin, C. Pickett, and A. Protchenko
Dalton Trans. pages 2591–2596 (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)
C. Raynaud, L. Maron, J. P. Daudey, and F. Jolibois
ChemPhysChem 7, 407–413 (2006)
DFT investigation of the catalytic hydromethylation of alpha-olefins by metallocenes. 1. Differences between scandium and lutetium in propene hydromethylation
N. Barros, O. Eisenstein, L. Maron, and T. D. Tilley
Organometallics 25, 5699–5708 (2006)
N. Barros, O. Eisenstein, L. Maron, and T. D. Tilley
Organometallics 25, 5699–5708 (2006)
DFT studies of the methyl exchange reaction between Cp2M-CH3 or Cp* M-2-CH3 (Cp = C5H5, Cp*=C5Me5, M = Y, Sc, Ln) and CH4. Does M ionic radius control the reaction ?
N. Barros, O. Eisenstein, and L. Maron
Dalton Trans. pages 3052–3057 (2006)
N. Barros, O. Eisenstein, and L. Maron
Dalton Trans. pages 3052–3057 (2006)
Enforced eta(1)-fluorenyl coordination to rhodium(I) with the [FluPPh(2)NPh](-) ligand
C. Freund, N. Barros, H. Gornitzka, B. Martin-Vaca, L. Maron, and D. Bourissou
Organometallics 25, 4927–4930 (2006)
C. Freund, N. Barros, H. Gornitzka, B. Martin-Vaca, L. Maron, and D. Bourissou
Organometallics 25, 4927–4930 (2006)
Extraction of shape-consistent spin-orbit pseudo-potential from an effective spin-orbit parameter and application to the tellurium atom
E. Fromager, C. Teichteil, and L. Maron
Int. J. Quant. Chem. 106, 764–771, 5th European Conference on Computational Chemistry, La Londes les Maures, FRANCE, JUN 15-20, 2004 (2006)
E. Fromager, C. Teichteil, and L. Maron
Int. J. Quant. Chem. 106, 764–771, 5th European Conference on Computational Chemistry, La Londes les Maures, FRANCE, JUN 15-20, 2004 (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)
O. Soubias, F. Jolibois, A. Milon, and V. Reat
C. R. Chim. 9, 393–400, 19th GERM Congress, FRANCE, APR 04-08, 2005 (2006)
Nanocrystalline lanthanide nitride materials synthesised by thermal treatment of amido and ammine metallocenes : X-ray studies and DFT calculations
U. Baisch, M. Zeuner, N. Barros, L. Maron, and W. Schnick
Chem. Eur. J. 12, 4785–4798 (2006)
U. Baisch, M. Zeuner, N. Barros, L. Maron, and W. Schnick
Chem. Eur. J. 12, 4785–4798 (2006)
Screened hybrid density functionals applied to solids
J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. Angyan
J. Chem. Phys. 124, 154709 (2006)
J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. Angyan
J. Chem. Phys. 124, 154709 (2006)
Spherical harmonic expansion of short-range screened Coulomb interactions
J. Angyan, I. C. Gerber, and M. Marsman
J. Phys. A : Math. Gen. 39, 8613–8630 (2006)
J. Angyan, I. C. Gerber, and M. Marsman
J. Phys. A : Math. Gen. 39, 8613–8630 (2006)
The electronic spectrum of AgCl2 : Ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects
A. Ramirez-Solis, R. Poteau, and J. P. Daudey
J. Chem. Phys. 124, 034307 (2006)
A. Ramirez-Solis, R. Poteau, and J. P. Daudey
J. Chem. Phys. 124, 034307 (2006)
U(SMes*)(n), (n=3, 4) and Ln(SMes*)(3) (Ln = La, Ce, Pr, Nd) : Lanthanide(III)/actinide(III) differentiation in agostic interactions and an unprecedented eta(3) Ligation mode of the arylthiolate ligand, from x-ray diffraction and DFT analysis
M. Roger, N. Barros, T. Arliguie, P. Thuery, L. Maron, and M. Ephritikhine
J. Am. Chem. Soc. 128, 8790–8802 (2006)
M. Roger, N. Barros, T. Arliguie, P. Thuery, L. Maron, and M. Ephritikhine
J. Am. Chem. Soc. 128, 8790–8802 (2006)
What can we do with an effective group potential ?
Y. Carissan, F. Bessac, F. Alary, J. Heully, and R. Poteau
Int. J. Quant. Chem. 106, 727–733, 5th European Conference on Computational Chemistry, La Londes les Maures, FRANCE, JUN 15-20, 2004 (2006)
Y. Carissan, F. Bessac, F. Alary, J. Heully, and R. Poteau
Int. J. Quant. Chem. 106, 727–733, 5th European Conference on Computational Chemistry, La Londes les Maures, FRANCE, JUN 15-20, 2004 (2006)
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).
C. Raynaud, J. P. Daudey, L. Maron, and F. Jolibois
J. Phys. Chem. A 109, 9646–9652 (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)
C. Raynaud, L. Maron, F. Jolibois, J. P. Daudey, P. Esteves, and A. Ramirez-Solis
Chem. Phys. Lett. 414, 161–165 (2005)
Absorption and solvatochromic properties of 2-methylisoindolin-1-one and related compounds : interplay between theory and experiments
F. Gutierrez, J. Trzcionka, R. Deloncle, R. Poteau, and N. Chouini-Lalanne
New. J. Chem. 29, 570–578 (2005)
F. Gutierrez, J. Trzcionka, R. Deloncle, R. Poteau, and N. Chouini-Lalanne
New. J. Chem. 29, 570–578 (2005)
All-cis cyclic peptide
R.Poteau, G. Trinquier
Journal of the American Chemical Society, 127:13875-13889 (2005)
R.Poteau, G. Trinquier
Journal of the American Chemical Society, 127:13875-13889 (2005)
Atomic spin-orbit pseudopotential definition and its relation to the different relativistic approximations
E. Fromager, C. Teichteil, and L. Maron
J. Chem. Phys. 123, 034106 (2005)
E. Fromager, C. Teichteil, and L. Maron
J. Chem. Phys. 123, 034106 (2005)
Comparative studies of the spectroscopy of CUCl2 : DFT versus standard ab initio approaches
A. Ramirez-Solis, R. Poteau, A. Vela, and J. P. Daudey
J. Chem. Phys. 122, 164306 (2005)
A. Ramirez-Solis, R. Poteau, A. Vela, and J. P. Daudey
J. Chem. Phys. 122, 164306 (2005)
Cytochrome P450-mediated oxidation of glucuronide derivatives : Example of estradiol-17 beta-glucuronide oxidation to 2-hydroxyestradiol-17 beta-glucuronide by CYP2C8
M. Delaforge, A. Pruvost, L. Perrin, and F. Andre
Drug Metab. Disp. 33, 466–473 (2005)
M. Delaforge, A. Pruvost, L. Perrin, and F. Andre
Drug Metab. Disp. 33, 466–473 (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).
O. Soubias, F. Jolibois, S. Massou, A. Milon, and V. Reat
Biophys. J. 89, 1120–1131 (2005).
Hydrogen for fluorine exchange in C6F6 and C6F5H by monomeric [1,3,4-(Me3C)(3)C5H2](2)CeH : Experimental and computational studies
L. Maron, E. Werkema, L. Perrin, O. Eisenstein, and R. Andersen
J. Am. Chem. Soc. 127, 279–292 (2005)
L. Maron, E. Werkema, L. Perrin, O. Eisenstein, and R. Andersen
J. Am. Chem. Soc. 127, 279–292 (2005)
Hydrogen for fluorine exchange in CH4-xFx by monomeric [1,2,4-(Me3C)(3)C5H2](2)CeH : Experimental and computational studies
E. Werkema, E. Messines, L. Perrin, L. Maron, O. Eisenstein, and R. Andersen
J. Am. Chem. Soc. 127, 7781–7795 (2005).
E. Werkema, E. Messines, L. Perrin, L. Maron, O. Eisenstein, and R. Andersen
J. Am. Chem. Soc. 127, 7781–7795 (2005).
On the accuracy of one-component pseudopotential spin-orbit calculations
E. Fromager, L. Visscher, L. Maron, and C. Teichteil
J. Chem. Phys. 123, 164105 (2005).
E. Fromager, L. Visscher, L. Maron, and C. Teichteil
J. Chem. Phys. 123, 164105 (2005).
Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections
I. C. Gerber and J. Angyan
Chem. Phys. Lett. 416, 370–375 (2005)
I. C. Gerber and J. Angyan
Chem. Phys. Lett. 416, 370–375 (2005)
Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections
I. C. Gerber and J. Angyan
Chem. Phys. Lett. 416, 370–375 (2005)
I. C. Gerber and J. Angyan
Chem. Phys. Lett. 416, 370–375 (2005)
Quantum chemistry-based interpretations on the lowest triplet state of luminescent lanthanides complexes. Part 2. Influence of the electrostatic interactions on the triplet state energy of terbium complexes
F. Gutierrez, C. Tedeschi, L. Maron, J. P. Daudey, J. Azema, P. Tisnes, C. Picard, and R. Poteau
J. Mol. Struct. Theochem 756, 151–162 (2005)
F. Gutierrez, C. Tedeschi, L. Maron, J. P. Daudey, J. Azema, P. Tisnes, C. Picard, and R. Poteau
J. Mol. Struct. Theochem 756, 151–162 (2005)
Theoretical study of Ln(III) complexes with polyaza-aromatic ligands : Geometries of [LnL(H2O)(n)](3+) complexes and successes and failures of TD-DFT
F. Gutierrez, C. Rabbe, R. Poteau, and J. P. Daudey
J. Phys. Chem. A 109, 4325–4330 (2005)
F. Gutierrez, C. Rabbe, R. Poteau, and J. P. Daudey
J. Phys. Chem. A 109, 4325–4330 (2005)
van der Waals forces in density functional theory : Perturbational long-range electron-interaction corrections
J. Angyan, I. C. Gerber, A. Savin, and J. Toulouse
Phys. Rev. A 72, 012510 (2005)
J. Angyan, I. C. Gerber, A. Savin, and J. Toulouse
Phys. Rev. A 72, 012510 (2005)
