Jean-Pierre Dognon, Ph.D. - Publications

Affiliations: 
CEA Saclay 
Area:
Theoretical Chemistry

53 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
2015 Thaunay F, Dognon JP, Ohanessian G, Clavaguéra C. Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field. Physical Chemistry Chemical Physics : Pccp. 17: 25968-77. PMID 26214153 DOI: 10.1039/C5Cp02270C  0.72
2014 Semrouni D, Sharma A, Dognon JP, Ohanessian G, Clavaguéra C. Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 10: 3190-9. PMID 26588289 DOI: 10.1021/Ct5004065  0.72
2014 Marjolin A, Gourlaouen C, Clavaguéra C, Ren PY, Piquemal JP, Dognon JP. Hydration Gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics. Journal of Molecular Modeling. 20: 2471. PMID 25296890 DOI: 10.1007/S00894-014-2471-6  0.72
2014 Dubost E, Dognon JP, Rousseau B, Milanole G, Dugave C, Boulard Y, Léonce E, Boutin C, Berthault P. Understanding a host-guest model system through ¹²⁹Xe NMR spectroscopic experiments and theoretical studies. Angewandte Chemie (International Ed. in English). 53: 9837-40. PMID 25048162 DOI: 10.1002/Anie.201405349  0.72
2014 Semrouni D, Sharma A, Dognon JP, Ohanessian G, Clavaguéra C. Finite temperature infrared spectra from polarizable molecular dynamics simulations Journal of Chemical Theory and Computation. 10: 3190-3199. DOI: 10.1021/ct5004065  0.72
2014 Dognon JP. Theoretical insights into the chemical bonding in actinide complexes Coordination Chemistry Reviews. 266: 110-122. DOI: 10.1016/J.Ccr.2013.11.018  0.72
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.). Journal of Chemical Theory and Computation. 9: 3062-71. PMID 26583987 DOI: 10.1021/Ct400237R  0.72
2013 Berthet JC, Thuéry P, Garin N, Dognon JP, Cantat T, Ephritikhine M. Revisiting the chemistry of the actinocenes [(η8-C8H8)2An] (An = U, Th) with neutral Lewis bases. Access to the bent sandwich complexes [(η8-C8H8)2An(L)] with thorium (L = py, 4,4'-bipy, tBuNC, R4phen). Journal of the American Chemical Society. 135: 10003-6. PMID 23799276 DOI: 10.1021/Ja4036626  0.72
2013 Gourlaouen C, Clavaguéra C, Marjolin A, Piquemal JP, Dognon JP. Understanding the structure and electronic properties of Th 4+-water complexes Canadian Journal of Chemistry. 91: 821-831. DOI: 10.1139/Cjc-2012-0546  0.72
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab initio extension of the AMOEBA polarizable force field to Fe 2+ Journal of Chemical Theory and Computation. 9: 3062-3071. DOI: 10.1021/ct400237r  0.72
2013 Marjolin A, Gourlaouen C, Clavaguéra C, Dognon JP, Piquemal JP. Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes Chemical Physics Letters. 563: 25-29. DOI: 10.1016/J.Cplett.2013.01.066  0.72
2013 Lewin V, Rivollier J, Coudert S, Buisson DA, Baumann D, Rousseau B, Legrand FX, Kou?ilová H, Berthault P, Dognon JP, Heck MP, Huber G. Synthesis of cucurbit[6]uril derivatives and insights into their solubility in water European Journal of Organic Chemistry. 3857-3865. DOI: 10.1002/Ejoc.201300229  0.72
2012 Dognon JP, Clavaguéra C, Pyykkö P. A new, centered 32-electron system: The predicted [U@Si 20] 6--like isoelectronic series Chemical Science. 3: 2843-2848. DOI: 10.1039/C2Sc20448G  0.72
2012 Marjolin A, Gourlaouen C, Clavaguéra C, Ren PY, Wu JC, Gresh N, Dognon JP, Piquemal JP. Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: From gas-phase energetics to hydration free energies Theoretical Chemistry Accounts. 131: 1-14. DOI: 10.1007/S00214-012-1198-7  0.72
2011 Kotera N, Delacour L, Traoré T, Tassali N, Berthault P, Buisson DA, Dognon JP, Rousseau B. Design and synthesis of new cryptophanes with intermediate cavity sizes. Organic Letters. 13: 2153-5. PMID 21456606 DOI: 10.1021/Ol2005215  0.72
2011 Clavaguéra C, Dognon JP. Theoretical study of the bent U(η8-C8H8)2(CN)- complex Theoretical Chemistry Accounts. 129: 447-452. DOI: 10.1007/S00214-010-0879-3  0.72
2011 De Courcy B, Dognon JP, Clavaguéra C, Gresh N, Piquemal JP. Interactions within the alcohol dehydrogenase Zn(II)-metalloenzyme active site: Interplay between subvalence, electron correlation/dispersion, and charge transfer/induction effects International Journal of Quantum Chemistry. 111: 1213-1221. DOI: 10.1002/Qua.22760  0.72
2010 Villiers C, Dognon JP, Pollet R, Thuéry P, Ephritikhine M. An isolated CO2 adduct of a nitrogen base: crystal and electronic structures. Angewandte Chemie (International Ed. in English). 49: 3465-8. PMID 20358577 DOI: 10.1002/Anie.201001035  0.72
2010 Semrouni D, Clavaguéra C, Dognon JP, Ohanessian G. Assessment of density functionals for predicting the infrared spectrum of sodiated octa-glycine International Journal of Mass Spectrometry. 297: 152-161. DOI: 10.1016/J.Ijms.2010.08.006  0.72
2010 Dognon JP, Clavaguéra C, Pyykkö P. Chemical properties of the predicted 32-electron systems Pu@Sn12 and Pu@Pb12 Comptes Rendus Chimie. 13: 884-888. DOI: 10.1016/J.Crci.2010.05.012  0.72
2009 Clavaguéra C, Piuzzi F, Dognon JP. Electronic spectrum of tryptophan-phenylalanine. A correlated ab initio and time-dependent density functional theory study. The Journal of Physical Chemistry. B. 113: 16443-8. PMID 19938819 DOI: 10.1021/Jp906969N  0.72
2009 Dognon JP, Clavaguéra C, Pyykkö P. A predicted organometallic series following a 32-electron principle: An@C28 (An = Th, Pa+, U2+, Pu4+). Journal of the American Chemical Society. 131: 238-43. PMID 19055371 DOI: 10.1021/Ja806811P  0.72
2008 Berthet JC, Thuéry P, Dognon JP, Guillaneux D, Ephritikhine M. Sterically congested uranyl complexes with seven-coordination of the UO2 unit: the peculiar ligation mode of nitrate in [UO2(NO3)2(Rbtp)] complexes. Inorganic Chemistry. 47: 6850-62. PMID 18582036 DOI: 10.1021/Ic8004486  0.72
2008 Réal F, Vallet V, Clavaguéra C, Dognon JP. In silico prediction of atomic static electric-dipole polarizabilities of the early tetravalent actinide ions: Th4+(5f0), Pa4+(5f1), and U4+ ( 5f2) Physical Review a - Atomic, Molecular, and Optical Physics. 78. DOI: 10.1103/Physreva.78.052502  0.72
2007 Dognon JP, Clavaguéra C, Pyykkö P. Towards a 32-electron principle: Pu@Pb12 and related systems. Angewandte Chemie (International Ed. in English). 46: 1427-30. PMID 17225223 DOI: 10.1002/Anie.200604198  0.72
2006 Clavaguéra C, Sansot E, Calvo F, Dognon JP. Gd(III) polyaminocarboxylate chelate: realistic many-body molecular dynamics simulations for molecular imaging applications. The Journal of Physical Chemistry. B. 110: 12848-51. PMID 16805580 DOI: 10.1021/Jp062277C  0.72
2006 Pollet R, Clavaguéra C, Dognon JP. Ultrasoft pseudopotentials for lanthanide solvation complexes: core or valence character of the 4f electrons. The Journal of Chemical Physics. 124: 164103. PMID 16674125 DOI: 10.1063/1.2191498  0.72
2006 Maurel F, Aubard J, Millie P, Dognon JP, Rajzmann M, Guglielmetti R, Samat A. Quantum chemical study of the photocoloration reaction in the napthoxazine series. The Journal of Physical Chemistry. A. 110: 4759-71. PMID 16599444 DOI: 10.1021/jp054976f  0.72
2006 Fuchs JF, Nedev H, Poger D, Ferrand M, Brenner V, Dognon JP, Crouzy S. New model potentials for sulfur-copper(I) and sulfur-mercury(II) interactions in proteins: from ab initio to molecular dynamics. Journal of Computational Chemistry. 27: 837-56. PMID 16541427 DOI: 10.1002/Jcc.20392  0.72
2006 Clavaguéra C, Calvo F, Dognon JP. Theoretical study of the hydrated Gd3+ ion: structure, dynamics, and charge transfer. The Journal of Chemical Physics. 124: 74505. PMID 16497055 DOI: 10.1063/1.2167647  0.72
2006 Clavaguéra C, Dognon JP, Pyykkö P. Calculated lanthanide contractions for molecular trihalides and fully hydrated ions: The contributions from relativity and 4f-shell hybridization Chemical Physics Letters. 429: 8-12. DOI: 10.1016/J.Cplett.2006.07.094  0.72
2005 Clavaguéra C, Pollet R, Soudan JM, Brenner V, Dognon JP. Molecular dynamics study of the hydration of lanthanum(III) and europium(III) including many-body effects. The Journal of Physical Chemistry. B. 109: 7614-6. PMID 16851881 DOI: 10.1021/Jp051032H  0.72
2005 Chass GA, Mirasol RS, Setiadi DH, Tang TH, Chin W, Mons M, Dimicoli I, Dognon JP, Viskolcz B, Lovas S, Penke B, Csizmadia IG. Characterization of the conformational probability of N-acetyl-phenylalanyl-NH2 by RHF, DFT, and MP2 computation and AIM analyses, confirmed by jet-cooled infrared data. The Journal of Physical Chemistry. A. 109: 5289-302. PMID 16839052 DOI: 10.1021/Jp040720I  0.72
2005 Chin W, Mons M, Dognon JP, Mirasol R, Chass G, Dimicoli I, Piuzzi F, Butz P, Tardivel B, Compagnon I, von Helden G, Meijer G. The gas-phase dipeptide analogue acetyl-phenylalanyl-amide: a model for the study of side chain/backbone interactions in proteins. The Journal of Physical Chemistry. A. 109: 5281-8. PMID 16839051 DOI: 10.1021/Jp048037J  0.72
2005 Chin W, Piuzzi F, Dognon JP, Dimicoli I, Mons M. Gas-phase models of gamma turns: effect of side-chain/backbone interactions investigated by IR/UV spectroscopy and quantum chemistry. The Journal of Chemical Physics. 123: 084301. PMID 16164285 DOI: 10.1063/1.2006672  0.72
2005 Chin W, Piuzzi F, Dognon JP, Dimicoli I, Tardivel B, Mons M. Gas phase formation of a 3(10)-helix in a three-residue peptide chain: role of side chain-backbone interactions as evidenced by IR-UV double resonance experiments. Journal of the American Chemical Society. 127: 11900-1. PMID 16117503 DOI: 10.1021/Ja052894Z  0.72
2005 Chin W, Dognon JP, Canuel C, Piuzzi F, Dimicoli I, Mons M, Compagnon I, von Helden G, Meijer G. Secondary structures of short peptide chains in the gas phase: double resonance spectroscopy of protected dipeptides. The Journal of Chemical Physics. 122: 54317. PMID 15740332 DOI: 10.1063/1.1839862  0.72
2005 Chin W, Compagnon I, Dognon JP, Canuel C, Piuzzi F, Dimicoli I, von Helden G, Meijer G, Mons M. Spectroscopic evidence for gas-phase formation of successive beta-turns in a three-residue peptide chain. Journal of the American Chemical Society. 127: 1388-9. PMID 15686367 DOI: 10.1021/Ja042860B  0.72
2005 Chin W, Dognon JP, Piuzzi F, Tardivel B, Dimicoli I, Mons M. Intrinsic folding of small peptide chains: spectroscopic evidence for the formation of beta-turns in the gas phase. Journal of the American Chemical Society. 127: 707-12. PMID 15643896 DOI: 10.1021/Ja045251C  0.72
2005 Chin W, Dognon JP, Piuzzi F, Dimicoli I, Mons M. Secondary structures of Val-Phe and Val-Tyr(Me) peptide chains in the gas phase: Effect of the nature of the protecting groups Molecular Physics. 103: 1579-1587. DOI: 10.1080/00268970500096160  0.72
2005 Clavaguéra C, Dognon JP. Accurate static electric dipole polarizability calculations of +3 charged lanthanide ions Chemical Physics. 311: 169-176. DOI: 10.1016/J.Chemphys.2004.10.014  0.72
2004 Chin W, Mons M, Dognon JP, Piuzzi F, Tardivel B, Dimicoli I. Competition between local conformational preferences and secondary structures in gas-phase model tripeptides as revealed by laser spectroscopy and theoretical chemistry Physical Chemistry Chemical Physics. 6: 2700-2709. DOI: 10.1039/B315470J  0.72
2004 Cézard C, Bouvier B, Brenner V, Defranceschi M, Millié P, Soudan JM, Dognon JP. Theoretical investigation of small alkali cation-molecule clusters: A model potential approach Journal of Physical Chemistry B. 108: 1497-1506.  0.72
2003 Bouvier B, Dognon JP, Lavery R, Markovitsi D, Millié P, Onidas D, Zakrzewska K. Influence of conformational dynamics on the exciton states of DNA oligomers Journal of Physical Chemistry B. 107: 13512-13522. DOI: 10.1021/Jp036164U  0.72
2003 Clavaguéra-Sarrio C, Brenner V, Hoyau S, Marsden CJ, Millié P, Dognon JP. Modeling of uranyl cation-water clusters Journal of Physical Chemistry B. 107: 3051-3060. DOI: 10.1021/Jp0273833  0.72
2002 Derepas AL, Soudan JM, Brenner V, Dognon JP, Millié P. Can we understand the different coordinations and structures of closed-shell metal cation-water clusters? Journal of Computational Chemistry. 23: 1013-30. PMID 12116406 DOI: 10.1002/Jcc.10063  0.72
2002 Poisson L, de Pujo P, Brenner V, Derepas AL, Dognon JP, Mestdagh JM. Collision-induced dissociation by helium: A piecewise construction of the cross section Journal of Physical Chemistry A. 106: 1714-1726. DOI: 10.1021/Jp012964Y  0.72
2000 Dognon JP, Durand S, Granucci G, Lévy B, Millié P, Rabbe C. Atomic charges for molecular dynamics calculations Journal of Molecular Structure: Theochem. 507: 17-23. DOI: 10.1016/S0166-1280(99)00343-7  0.72
2000 Durand S, Dognon JP, Guilbaud P, Rabbe C, Wipff G. Lanthanide and alkaline-earth complexes of EDTA in water: A molecular dynamics study of structures and binding selectivities Journal of the Chemical Society. Perkin Transactions 2. 705-714.  0.72
2000 Rabbe C, Mikhalko V, Dognon JP. Ab initio calculations with effective core potentials on trivalent lanthanide-terpyridine complexes Theoretical Chemistry Accounts. 104: 280-283.  0.72
1999 Thuéry P, Nierlich M, Charbonnel MC, Den Auwer C, Dognon JP. Complexation of lanthanum(III) nitrate by N,N′,N,N′ -tetraethylmalonamide : Crystal structure of three polymorphic forms Polyhedron. 18: 3599-3603.  0.72
1999 Thuéry P, Nierlich M, Charbonnel MC, Dognon JP. Bis[2-(2-ethoxyethyl)-N,N,N′,N′-tetraethylmalondiamide-O 1,O3]tris(nitrato-O,O′)-lanthanum(III) Acta Crystallographica Section C: Crystal Structure Communications. 55: 1434-1436.  0.72
1999 Leverd PC, Charbonnel MC, Dognon JP, Lance M, Nierlich M. Triaquabis(nitrato-O,O′)(2,2′:6′,2″-terpyridine- κ3N)gadolinium(III) nitrate Acta Crystallographica Section C: Crystal Structure Communications. 55: 368-370.  0.72
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