| Year |
Citation |
Score |
| 2017 |
Zicler E, Parisel O, Pauzat F, Ellinger Y, Bacchus-Montabonel M, Maillard J. Search for hydrogen-helium molecular species in space Astronomy & Astrophysics. 607: A61. DOI: 10.1051/0004-6361/201731441 |
0.744 |
|
| 2014 |
Chaudret R, Contreras-Garcia J, Delcey M, Parisel O, Yang W, Piquemal JP. Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold Cation. Journal of Chemical Theory and Computation. 10: 1900-1909. PMID 24860276 DOI: 10.1021/Ct4006135 |
0.791 |
|
| 2013 |
Van Severen MC, Ryde U, Parisel O, Piquemal JP. Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins. Journal of Chemical Theory and Computation. 9: 2416-24. PMID 26583732 DOI: 10.1021/Ct300524V |
0.79 |
|
| 2013 |
Meliá C, Ferrer S, ?ezá? J, Parisel O, Reinaud O, Moliner V, de la Lande A. Investigation of the hydroxylation mechanism of noncoupled copper oxygenases by ab initio molecular dynamics simulations. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 17328-37. PMID 24259416 DOI: 10.1002/Chem.201301000 |
0.688 |
|
| 2013 |
Van Severen MC, Ryde U, Parisel O, Piquemal JP. Understanding the chemistry of lead at a molecular level: The Pb(II) 6s6p lone pair can be bisdirected in proteins Journal of Chemical Theory and Computation. 9: 2416-2424. DOI: 10.1021/ct300524v |
0.762 |
|
| 2012 |
Chaudret R, De Courcy B, Marjolin A, Van Severen MC, Ren PY, Wu JC, Parisel O, Piquemal JP. Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields Aip Conference Proceedings. 1504: 699-702. DOI: 10.1063/1.4771791 |
0.759 |
|
| 2012 |
Van Severen MC, Chaudret R, Parisel O, Piquemal JP. Toward a ligand specific of Pb 2+ with respect to the Zn 2+ and Ca 2+ cations: A track from quantum chemistry Chemical Physics Letters. 532: 9-12. DOI: 10.1016/J.Cplett.2012.02.037 |
0.769 |
|
| 2011 |
Devereux M, van Severen MC, Parisel O, Piquemal JP, Gresh N. Role of Cation Polarization in holo- and hemi-Directed [Pb(H2O)n](2+) Complexes and Development of a Pb(2+) Polarizable Force Field. Journal of Chemical Theory and Computation. 7: 138-147. PMID 26606227 DOI: 10.1021/Ct1004005 |
0.802 |
|
| 2011 |
Gourlaouen C, Parisel O, Gérard H. Revisiting the holo- and hemidirected structural transition within the [Pb(CO)n]2+ model series using first-principles molecular dynamics. Dalton Transactions (Cambridge, England : 2003). 40: 11282-8. PMID 21952712 DOI: 10.1039/C1Dt10604J |
0.597 |
|
| 2011 |
Chaudret R, Gresh N, Parisel O, Piquemal JP. Many-body exchange-repulsion in polarizable molecular mechanics. I. Orbital-based approximations and applications to hydrated metal cation complexes. Journal of Computational Chemistry. 32: 2949-57. PMID 21793002 DOI: 10.1002/Jcc.21865 |
0.78 |
|
| 2011 |
de la Lande A, Salahub DR, Maddaluno J, Scemama A, Pilme J, Parisel O, Gerard H, Caffarel M, Piquemal JP. Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. Journal of Computational Chemistry. 32: 1178-82. PMID 21387344 DOI: 10.1002/Jcc.21698 |
0.697 |
|
| 2011 |
Chaudret R, Cisneros GA, Parisel O, Piquemal JP. Unraveling low-barrier hydrogen bonds in complex systems with a simple quantum topological criterion. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 2833-7. PMID 21308813 DOI: 10.1002/Chem.201002978 |
0.777 |
|
| 2011 |
Devereux M, Van Severen MC, Parisel O, Piquemal JP, Gresh N. Role of cation polarization in holo- and hemi- directed [Pb(H 2O)n]2+ complexes and development of a Pb 2+ polarizable force field Journal of Chemical Theory and Computation. 7: 138-147. DOI: 10.1021/ct1004005 |
0.769 |
|
| 2011 |
Van Severen MC, Piquemal JP, Parisel O. Enforcing hemidirectionality in Pb(II) complexes: The importance of anionic ligands Chemical Physics Letters. 510: 27-30. DOI: 10.1016/J.Cplett.2011.04.096 |
0.794 |
|
| 2011 |
Bonniard L, De La Lande A, Ulmer S, Piquemal JP, Parisel O, Gérard H. Competitive ligand/chelate binding in [Cu(TMPA)] + and [Cu(tren)] + based complexes Catalysis Today. 177: 79-86. DOI: 10.1016/J.Cattod.2011.07.015 |
0.737 |
|
| 2010 |
Gourlaouen C, Parisel O, Piquemal JP. Importance of backdonation in [M-(CO)]p+ complexes isoelectronic to [Au-(CO)]+. The Journal of Chemical Physics. 133: 124310. PMID 20886935 DOI: 10.1063/1.3491266 |
0.716 |
|
| 2010 |
Gloaguen E, de Courcy B, Piquemal JP, Pilmé J, Parisel O, Pollet R, Biswal HS, Piuzzi F, Tardivel B, Broquier M, Mons M. Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory. Journal of the American Chemical Society. 132: 11860-3. PMID 20687601 DOI: 10.1021/Ja103996Q |
0.495 |
|
| 2010 |
de Courcy B, Pedersen LG, Parisel O, Gresh N, Silvi B, Pilmé J, Piquemal JP. Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks. Journal of Chemical Theory and Computation. 6: 1048-1063. PMID 20419068 DOI: 10.1021/Ct100089S |
0.573 |
|
| 2010 |
de la Lande A, Maddaluno J, Parisel O, Darden TA, Piquemal JP. Study of the docking of competitive inhibitors at a model of tyrosinase active site: insights from joint broken-symmetry/Spin-Flip DFT computations and ELF topological analysis. Interdisciplinary Sciences, Computational Life Sciences. 2: 3-11. PMID 20396590 DOI: 10.1007/S12539-010-0096-8 |
0.744 |
|
| 2010 |
van Severen MC, Piquemal JP, Parisel O. Lead substitution in synaptotagmin: a case study. The Journal of Physical Chemistry. B. 114: 4005-9. PMID 20192256 DOI: 10.1021/jp910131r |
0.764 |
|
| 2010 |
van Severen MC, Gourlaouen C, Parisel O. Application of the topological analysis of the electronic localization function to archetypical [Pb(II)Ln]p complexes: the bonding of Pb2+ revisited. Journal of Computational Chemistry. 31: 185-94. PMID 19421998 DOI: 10.1002/Jcc.21309 |
0.799 |
|
| 2010 |
Gourlaouen C, Parisel O, Piquemal J. Erratum: “Importance of BackDonation in [M-(CO)]p+ complexes isoelectronic to [Au-(CO)]+” [J. Chem. Phys. 133, 124310 (2010)] The Journal of Chemical Physics. 133: 219901. DOI: 10.1063/1.3507917 |
0.658 |
|
| 2010 |
PARISEL O, HANUS M, ELLINGER Y. ChemInform Abstract: Interstellar Silicon-Nitrogen Chemistry. Part 2. Spectral Signatures of the SiNH+ 2 Molecular Ion. Cheminform. 27: no-no. DOI: 10.1002/CHIN.199626304 |
0.506 |
|
| 2009 |
Coquière D, de la Lande A, Parisel O, Prangé T, Reinaud O. Directional control and supramolecular protection allowing the chemo- and regioselective transformation of a triamine. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 11912-7. PMID 19777509 DOI: 10.1002/chem.200901020 |
0.639 |
|
| 2009 |
de la Lande A, Salahub D, Moliner V, Gérard H, Piquemal JP, Parisel O. Dioxygen activation by mononuclear copper enzymes: insights from a tripodal ligand mimicking their Cu(M) coordination sphere. Inorganic Chemistry. 48: 7003-5. PMID 19586039 DOI: 10.1021/Ic900567Z |
0.711 |
|
| 2009 |
Over D, de la Lande A, Zeng X, Parisel O, Reinaud O. Replacement of a nitrogen by a phosphorus donor in biomimetic copper complexes: a surprising and informative case study with calix[6]arene-based cryptands. Inorganic Chemistry. 48: 4317-30. PMID 19425610 DOI: 10.1021/Ic802253T |
0.684 |
|
| 2009 |
Coquière D, de la Lande A, Martà S, Parisel O, Prangé T, Reinaud O. Molecular recognition and self-assembly special feature: Multipoint molecular recognition within a calix[6]arene funnel complex. Proceedings of the National Academy of Sciences of the United States of America. 106: 10449-54. PMID 19237564 DOI: 10.1073/Pnas.0811663106 |
0.688 |
|
| 2009 |
Paté F, Gérard H, Oulyadi H, de la Lande A, Harrison-Marchand A, Parisel O, Maddaluno J. Shuffling lithiated mixed aggregates: NMR and Car-Parrinello molecular dynamics reveal an unexpected associative pathway. Chemical Communications (Cambridge, England). 319-21. PMID 19209315 DOI: 10.1039/B814961E |
0.62 |
|
| 2009 |
Severen MCv, Piquemal JP, Parisel O. Beyond holo/hemidirectionality in Pb(II) complexes: Can the valence lone pair be bisdirected? Chemical Physics Letters. 478: 17-19. DOI: 10.1016/J.Cplett.2009.07.036 |
0.607 |
|
| 2009 |
Gourlaouen C, Parisel O, Piquemal JP. Trends in ns2 np0 [M(CO)]q+ complexes: From germanium to element 114 (Uuq) Chemical Physics Letters. 469: 38-42. DOI: 10.1016/J.Cplett.2008.12.040 |
0.733 |
|
| 2008 |
Cisneros GA, Tholander SN, Parisel O, Darden TA, Elking D, Perera L, Piquemal JP. Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding. International Journal of Quantum Chemistry. 108: 1905-1912. PMID 19606279 DOI: 10.1002/Qua.21675 |
0.567 |
|
| 2008 |
de la Lande A, Parisel O, Gérard H, Moliner V, Reinaud O. Theoretical exploration of the oxidative properties of a [(tren Me1)CuO2]+ adduct relevant to copper monooxygenase enzymes: insights into competitive dehydrogenation versus hydroxylation reaction pathways. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 6465-73. PMID 18512825 DOI: 10.1002/Chem.200701595 |
0.67 |
|
| 2008 |
Gourlaouen C, Gérard H, Piquemal JP, Parisel O. Understanding lead chemistry from topological insights: the transition between holo- and hemidirected structures within the [Pb(CO)n]2+ model series. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 2730-43. PMID 18232031 DOI: 10.1002/Chem.200701265 |
0.722 |
|
| 2008 |
Piquemal JP, Pilmé J, Parisel O, Gérard H, Fourré I, Bergés J, Gourlaouen C, De La Lande A, Van Severen MC, Silvi B. What can be learnt on biologically relevant systems from the topological analysis of the electron localization function? International Journal of Quantum Chemistry. 108: 1951-1969. DOI: 10.1002/Qua.21711 |
0.765 |
|
| 2008 |
Gourlaouen C, Parisel O. Competitive coordination between lead and oligoelements with respect to some therapeutic heavy metal chelators International Journal of Quantum Chemistry. 108: 1888-1897. DOI: 10.1002/Qua.21680 |
0.664 |
|
| 2008 |
De La Lande A, Gérard H, Parisel O. How to optimize a C-H cleavage with a mononuclear copper-dioxygen adduct? International Journal of Quantum Chemistry. 108: 1898-1904. DOI: 10.1002/Qua.21679 |
0.679 |
|
| 2007 |
de la Lande A, Martà S, Parisel O, Moliner V. Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridge. Journal of the American Chemical Society. 129: 11700-7. PMID 17764178 DOI: 10.1021/Ja070329L |
0.677 |
|
| 2007 |
de la Lande A, Moliner V, Parisel O. Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling. The Journal of Chemical Physics. 126: 035102. PMID 17249901 DOI: 10.1063/1.2423010 |
0.657 |
|
| 2007 |
de la Lande A, Fressigné C, Gérard H, Maddaluno J, Parisel O. First-principles molecular dynamics evaluation of thermal effects on the NMR (1)J(Li,C) spin-spin coupling. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 3459-69. PMID 17225217 DOI: 10.1002/Chem.200601108 |
0.643 |
|
| 2007 |
Gourlaouen C, Parisel O. Is an electronic shield at the molecular origin of lead poisoning? A computational modeling experiment. Angewandte Chemie (International Ed. in English). 46: 553-6. PMID 17152108 DOI: 10.1002/Anie.200603037 |
0.578 |
|
| 2006 |
de la Lande A, Gérard H, Moliner V, Izzet G, Reinaud O, Parisel O. Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CN. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 11: 593-608. PMID 16791643 DOI: 10.1007/S00775-006-0107-8 |
0.651 |
|
| 2006 |
Gourlaouen C, Piquemal JP, Parisel O. [Pb(H2O)]2+ and [Pb(OH)]+: four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis. The Journal of Chemical Physics. 124: 174311. PMID 16689575 DOI: 10.1063/1.2186994 |
0.74 |
|
| 2006 |
Gourlaouen C, Gérard H, Parisel O. Exploring the hydration of Pb2+: ab initio studies and first-principles molecular dynamics. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 5024-32. PMID 16642524 DOI: 10.1002/Chem.200600045 |
0.627 |
|
| 2006 |
Gérard H, de la Lande A, Maddaluno J, Parisel O, Tuckerman ME. Revisiting the structure of (LiCH3)n aggregates using Car-Parrinello molecular dynamics. The Journal of Physical Chemistry. A. 110: 4787-94. PMID 16599447 DOI: 10.1021/Jp056326H |
0.611 |
|
| 2006 |
Gourlaouen C, Piquemal JP, Saue T, Parisel O. Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M(p+) = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+). Journal of Computational Chemistry. 27: 142-56. PMID 16312018 DOI: 10.1002/Jcc.20329 |
0.734 |
|
| 2005 |
Piquemal JP, Marquez A, Parisel O, Giessner-Prettre C. A CSOV study of the difference between HF and DFT intermolecular interaction energy values: the importance of the charge transfer contribution. Journal of Computational Chemistry. 26: 1052-62. PMID 15898112 DOI: 10.1002/Jcc.20242 |
0.557 |
|
| 2003 |
Parisel O, Fressigné C, Maddaluno J, Giessner-Prettre C. Influence of the correlation, aggregation, and solvation on ab initio computed Li-C, Li-N, and Li-Li NMR coupling constants. The Journal of Organic Chemistry. 68: 1290-4. PMID 12585867 DOI: 10.1021/Jo026138C |
0.323 |
|
| 2003 |
Desjardins S, Flinois K, Oulyadi H, Davoust D, Giessner-Prettre C, Parisel O, Maddaluno J. Multinuclear NMR study of the aggregates between methyllithium and lithium bromide in toluene Organometallics. 22: 4090-4097. DOI: 10.1021/Om030205R |
0.305 |
|
| 2001 |
Pasquarello A, Petri I, Salmon PS, Parisel O, Car R, Toth E, Powell DH, Fischer HE, Helm L, Merbach A. First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination. Science (New York, N.Y.). 291: 856-9. PMID 11157161 DOI: 10.1126/Science.291.5505.856 |
0.5 |
|
| 2000 |
Migirdicyan E, Parisel O, Berthier G. Aromatic biradicals and carbenes: High-resolution electronic spectra and their quantum-chemical interpretation Chemical Analysis. 156: 201-233. |
0.514 |
|
| 1997 |
Wesolowski TA, Parisel O, Ellinger Y, Weber J. Comparative study of benzene⋯X (X = O2, N2, CO) complexes using density functional theory: The importance of an accurate exchange-correlation energy density at high reduced density gradients Journal of Physical Chemistry A. 101: 7818-7825. DOI: 10.1021/Jp970586K |
0.657 |
|
| 1997 |
Parisel O, Hanus M, Ellinger Y. Interstellar silicon-nitrogen chemistry. 4. Which reaction paths to HSiN and HNSi? An extensive ab initio investigation with crucial consequences for molecular astrophysics Journal of Physical Chemistry A. 101: 299-309. DOI: 10.1021/Jp9618441 |
0.537 |
|
| 1996 |
Parisel O, Hanus M, Ellinger Y. Interstellar silicon-nitrogen chemistry. III. the spectral signatures of the H2SiN+ molecular ion Journal of Chemical Physics. 104: 1979-1988. DOI: 10.1063/1.470953 |
0.557 |
|
| 1996 |
Parisel O, Ellinger Y. Second-order perturbation theory using correlated orbitals. II. A coupled MCSCF perturbation strategy for electronic spectra and its applications to ethylene, formaldehyde and vinylidene Chemical Physics. 205: 323-349. DOI: 10.1016/0301-0104(95)00430-0 |
0.543 |
|
| 1996 |
Parisel O, Ellinger Y, Giessner-Prettre C. The electroaffinity of O2 by DFT and coupled MCSCF/perturbation approaches. A computational experiment Chemical Physics Letters. 250: 178-186. DOI: 10.1016/0009-2614(96)00016-4 |
0.57 |
|
| 1996 |
Parisel O, Hanus M, Ellinger Y. Interstellar silicon-nitrogen chemistry. 2. Spectral signatures of the SiNH2 + molecular ion Journal of Physical Chemistry. 100: 2926-2933. |
0.503 |
|
| 1996 |
Parisel O, Hanus M, Ellinger Y. Interstellar silicon-nitrogen chemistry. I. The microwave and the infrared signatures of the HSiN, HNSi, HSiNH2, HNSiH2 and HSiNH+ species Chemical Physics. 212: 331-351. |
0.475 |
|
| 1995 |
Parisel O, Berthier G, Migirdicyan E. Conformational dependence of electronic spectra and zero-field splitting parameters in 2-naphthylphenylcarbene Canadian Journal of Chemistry. 73: 1869-1874. DOI: 10.1139/V95-231 |
0.312 |
|
| 1994 |
Vala M, Szczepanski J, Pauzat F, Parisel O, Talbi D, Ellinger Y. Electronic and vibrational spectra of matrix-isolated pyrene radical cations: Theoretical and experimental aspects Journal of Physical Chemistry. 98: 9187-9196. DOI: 10.1021/J100088A017 |
0.72 |
|
| 1994 |
Parisel O, Ellinger Y. Second-order perturbation theory using correlated orbitals. I. Full-valence reference functions Chemical Physics. 189: 1-16. DOI: 10.1016/0301-0104(94)80002-2 |
0.528 |
|
| 1993 |
Szczepanski J, Vala M, Talbi D, Parisel O, Ellinger Y. Electronic and vibrational spectra of matrix isolated anthracene radical cations: Experimental and theoretical aspects The Journal of Chemical Physics. 98: 4494-4511. DOI: 10.1063/1.465009 |
0.586 |
|
| 1993 |
Szczepanski J, Vala M, Talbi D, Parisel O, Ellinger Y. Electronic and vibrational spectra of matrix isolated anthracene radical cations: Experimental and theoretical aspects The Journal of Chemical Physics. 98: 4494-4511. DOI: 10.1063/1.465009 |
0.536 |
|
| 1993 |
Despres A, Lejeune V, Migirdicyan E, Admasu A, Platz MS, Berthier G, Parisel O, Flament JP, Baraldi I, Momicchioli F. Study of the electronic structure and spectra of diphenylcarbene conformers in their ground state and lower excited states Journal of Physical Chemistry. 97: 13358-13367. DOI: 10.1021/J100152A048 |
0.555 |
|
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