| Year |
Citation |
Score |
| 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 |
0.648 |
|
| 2005 |
Yuan Y, Desjardins S, Harrison-Marchand A, Oulyadi H, Fressigné C, Giessner-Prettre C, Maddaluno J. Solvent effects on the mixed aggregates of chiral 3-aminopyrrolidine lithium amides and alkyllithiums Tetrahedron. 61: 3325-3334. DOI: 10.1016/J.Tet.2005.01.095 |
0.592 |
|
| 2004 |
Piquemal JP, Williams-Hubbard B, Fey N, Deeth RJ, Gresh N, Giessner-Prettre C. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF (vol 24, pg 1963, 2003) Journal of Computational Chemistry. 25: 308-308. DOI: 10.1002/Jcc.10415 |
0.329 |
|
| 2003 |
Piquemal JP, Gresh N, Giessner-Prettre C. Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution. The Journal of Physical Chemistry. A. 107: 10353-9. PMID 26313624 DOI: 10.1021/Jp035748T |
0.788 |
|
| 2003 |
Piquemal JP, Williams-Hubbard B, Fey N, Deeth RJ, Gresh N, Giessner-Prettre C. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. Journal of Computational Chemistry. 24: 1963-70. PMID 14531050 DOI: 10.1002/Jcc.10354 |
0.782 |
|
| 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 |
0.589 |
|
| 2003 |
Piquemal JP, Maddaluno J, Silvi B, Giessner-Prettre C. Theoretical study of phenol and 2-aminophenol docking at a model of the tyrosinase active site New Journal of Chemistry. 27: 909-913. DOI: 10.1039/B210307A |
0.676 |
|
| 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 |
0.556 |
|
| 2003 |
Piquemal JP, Gresh N, Giessner-Prettre C. Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution Journal of Physical Chemistry A. 107: 10353-10359. DOI: 10.1021/jp035748t |
0.719 |
|
| 2003 |
Ledecq M, Lebon F, Durant F, Giessner-Prettre C, Marquez A, Gresh N. Modeling of Copper(II) Complexes with the SIBFA Polarizable Molecular Mechanics Procedure. Application to a New Class of HIV-1 Protease Inhibitors Journal of Physical Chemistry B. 107: 10640-10652. DOI: 10.1021/Jp0354604 |
0.72 |
|
| 2002 |
Corruble A, Davoust D, Desjardins S, Fressigné C, Giessner-Prettre C, Harrison-Marchand A, Houte H, Lasne MC, Maddaluno J, Oulyadi H, Valnot JY. A NMR and theoretical study of the aggregates between alkyllithium and chiral lithium amides: control of the topology through a single asymmetric center. Journal of the American Chemical Society. 124: 15267-79. PMID 12487602 DOI: 10.1021/Ja016945D |
0.594 |
|
| 2002 |
Gresh N, Policar C, Giessner-Prettre C. Modeling copper(I) complexes: SIBFA molecular mechanics versus ab initio energetics and geometrical arrangements Journal of Physical Chemistry A. 106: 5660-5670. DOI: 10.1021/Jp0106146 |
0.752 |
|
| 2001 |
Fressigné C, Maddaluno J, Giessner-Prettre C, Silvi B. Why are monomeric lithium amides planar? The Journal of Organic Chemistry. 66: 6476-9. PMID 11559201 DOI: 10.1021/Jo010451H |
0.526 |
|
| 2000 |
Fressigne C, Maddaluno J, Marquez A, Giessner-Prettre C. A DFT theoretical analysis of aldehyde condensation pathways onto methyllithium, lithium dimethylamide, and their aggregates The Journal of Organic Chemistry. 65: 8899-907. PMID 11149831 DOI: 10.1021/Jo000648U |
0.524 |
|
| 2000 |
Tiraboschi G, Gresh N, Giessner-Prettre C, Pedersen LG, Deerfield DW. Parallel Ab Initio and Molecular Mechanics Investigation of Polycoordinated Zn(II) Complexes with Model Hard and Soft Ligands: Variations of Binding Energy and of Its Components with Number and Charges of Ligands Journal of Computational Chemistry. 21: 1011-1039. DOI: 10.1002/1096-987X(200009)21:12<1011::Aid-Jcc1>3.0.Co;2-B |
0.741 |
|
| 1999 |
Dumas F, Fressigné C, Langlet J, Giessner-Prettre C. Theoretical Investigations of the Influence of Pressure on the Selectivity of the Michael Addition of Diphenylmethaneamine to Stereogenic Crotonates. The Journal of Organic Chemistry. 64: 4725-4732. PMID 11674545 DOI: 10.1021/Jo9825308 |
0.389 |
|
| 1999 |
Fressigné C, Maddaluno J, Giessner-Prettre C. Theoretical quantification of the electrostatic contribution to complexes involving organolithium compounds Journal of the Chemical Society. Perkin Transactions 2. 2197-2201. DOI: 10.1039/A901731C |
0.605 |
|
| 1998 |
Gresh N, Parisel O, Giessner-Prettre C. Electronic distribution influence on molecular mechanics results Journal of Molecular Structure: Theochem. 458: 27-39. DOI: 10.1016/S0166-1280(98)00346-7 |
0.719 |
|
| 1997 |
Eisenstein O, Getlicherman H, Giessner-Prettre C, Maddaluno J. Does the Mode of Dioxygen Binding to Dinuclear Copper Complexes Depend on the Spectator Nitrogen-Containing Ligands? An ab Initio Theoretical Study. Inorganic Chemistry. 36: 3455-3460. PMID 11670021 DOI: 10.1021/Ic9515766 |
0.717 |
|
| 1997 |
Giessner-Prettre C, Hückel S, Maddaluno J, Jung ME. Molecular Mechanics/Continuum Reaction Field/Quantum Mechanics Study of the Intramolecular Diels−Alder Reaction of 2-Furfuryl Derivatives Journal of Organic Chemistry. 62: 1439-1448. DOI: 10.1021/Jo9609586 |
0.59 |
|
| 1997 |
Fressigné C, Corruble A, Valnot JY, Maddaluno J, Giessner-Prettre C. Ab initio theoretical study of 3-aminopyrrolidines lithium amides as chiral ligands for butyllithium Journal of Organometallic Chemistry. 549: 81-88. DOI: 10.1016/S0022-328X(97)00592-5 |
0.621 |
|
| 1997 |
Giessner-Prettre C, Hückel S, Maddaluno J, Jung ME. Molecular Mechanics/Continuum Reaction Field/Quantum Mechanics Study of the Intramolecular Diels-Alder Reaction of 2-Furfuryl Derivatives Journal of Organic Chemistry. 62: 1439-1448. |
0.45 |
|
| 1997 |
Gresh N, Giessner-Prettre C. Ab initio study of Cu+, Ag+, Zn++, and Cd++ relaxation by ligands New Journal of Chemistry. 21: 279-283. |
0.666 |
|
| 1996 |
Getlicherman H, Giessner-Prettre C, Maddaluno J. Theoretical evidence of electrophilic superoxides in models of oxyhemocyanin/oxytyrosinase active sites. Influence of the ligand's arrangement Journal of Physical Chemistry. 100: 6819-6824. DOI: 10.1021/Jp951690+ |
0.732 |
|
| 1996 |
Maddaluno J, Gaonac'h O, Marcual A, Toupet L, Giessner-Prettre C. Synthesis and cycloaddition reactions of 1-(arylthio)-1,3-dienes. A combined experimental and theoretical study of bicyclic adducts structures Journal of Organic Chemistry. 61: 5290-5306. DOI: 10.1021/Jo9519120 |
0.576 |
|
| 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 |
0.35 |
|
| 1995 |
Langlet J, Gresh N, Giessner-Prettre C. A molecular mechanics/continuum reaction field investigation of the interactions between polar amino acid side chains in water and organic solvents Biopolymers. 36: 765-780. DOI: 10.1002/Bip.360360609 |
0.728 |
|
| 1994 |
Maddaluno JF, Gresh N, Giessner-Prettre C. Intramolecular .pi.-Stacking and Asymmetric Induction: A Semiempirical Theoretical Study Journal of Organic Chemistry. 59: 793-802. DOI: 10.1021/Jo00083A020 |
0.704 |
|
| 1994 |
Sevin A, Giessner-Prettre C. On the nature of the electronic interaction between conjugated nucleophiles and electrophiles Tetrahedron. 50: 5387-5400. DOI: 10.1016/S0040-4020(01)80696-7 |
0.436 |
|
| 1994 |
Carniato S, Dufour G, Rochet F, Roulet H, Chaquin P, Giessner-Prettre C. Theory assisted interpretation of copper phthalocyanine core levels XPS spectra Journal of Electron Spectroscopy and Related Phenomena. 67: 189-209. DOI: 10.1016/0368-2048(93)02023-F |
0.781 |
|
| 1994 |
Giessner-Prettre C, Maddaluno J, Ancel JE, Bienaymé H, Duhamel P, Duhamel L. A quantum mechanical study on carbocation formation energy in (poly)ethylenic compounds Tetrahedron Letters. 35: 9541-9544. DOI: 10.1016/0040-4039(94)88506-0 |
0.565 |
|
| 1994 |
Maddaluno JF, Gresh N, Giessner-Prettre C. Intramolecular π-stacking and asymmetric induction: A semiempirical theoretical study Journal of Organic Chemistry. 59: 793-802. |
0.727 |
|
| 1992 |
Eisenstein O, Giessner-Prettre C, Maddaluno J, Stussi D, Weber J. Theoretical study of oxyhemocyanin active site: a possible insight on the first step of phenol oxidation by tyrosinase. Archives of Biochemistry and Biophysics. 296: 247-55. PMID 1605633 DOI: 10.1016/0003-9861(92)90569-I |
0.656 |
|
| 1992 |
Giessner-Prettre C, Gresh N, Maddaluno J. Semiempirical calculations of the dispersion contribution to the proton chemical shift Journal of Magnetic Resonance (1969). 99: 605-610. DOI: 10.1016/0022-2364(92)90216-T |
0.733 |
|
| 1991 |
Maddaluno J, Giessner-Prettre C. Nonempirical calculations on dicopper(1+)-dioxygen: a possible model for oxyhemocyanin and oxytyrosinase active sites Inorganic Chemistry. 30: 3439-3445. DOI: 10.1021/Ic00018A013 |
0.554 |
|
| 1990 |
Gresh N, Giessner-Prettre C. Theoretical variation of the H alpha chemical shift in acetyl-glycyl-N-methylamide and oligoglycines with molecular conformation and environment. Biochemical and Biophysical Research Communications. 171: 1211-6. PMID 2222440 DOI: 10.1016/0006-291X(90)90814-4 |
0.653 |
|
| 1990 |
Chaquin P, Papakondylis A, Giessner-Prettre C, Sevin A. Theoretical study of the quenching of the low-lying excited states of Li and Mg by CH4 Journal of Physical Chemistry. 94: 7352-7357. |
0.532 |
|
| 1989 |
Giessner-Prettre C, Jacob O. A theoretical study of Zn++ interacting with models of ligands present at the thermolysin active site. Journal of Computer-Aided Molecular Design. 3: 23-37. PMID 2715793 DOI: 10.1007/BF01590993 |
0.396 |
|
| 1987 |
Giessner-Prettre C, Cung MT, Marraud M. Ab initio quantum mechanical calculations of the variation of the 1H and 13C nuclear magnetic shielding constants in proline as a function of the angle psi. European Journal of Biochemistry / Febs. 163: 79-87. PMID 3028796 DOI: 10.1111/J.1432-1033.1987.Tb10739.X |
0.378 |
|
| 1985 |
Ferchiou S, Giessner-Prettre C. Nonempirical quantum-mechanical calculations of contributions of intermolecular interactions to nuclear magnetic shielding constants. II. applications to conjugated molecules Journal of Magnetic Resonance (1969). 61: 262-271. DOI: 10.1016/0022-2364(85)90081-2 |
0.423 |
|
| 1985 |
Giessner-Prettre C, Pullman A. The nuclear magnetic shielding constants of formamide: the contribution of the non-tightly bound water molecules of the "first hydration shell" Chemical Physics Letters. 114: 258-260. DOI: 10.1016/0009-2614(85)80908-8 |
0.34 |
|
| 1984 |
Giessner-Prettre C, Pullman B, Tran-Dinh S, Neumann JM, Huynh-Dinh T, Igolen J. Proton NMR study of the B----Z transition of d(CGm5CG)2 and d(CGm5CGCG)2: theory and experiment. Nucleic Acids Research. 12: 3271-81. PMID 6718251 DOI: 10.1093/Nar/12.7.3271 |
0.316 |
|
| 1984 |
Giessner-Prettre C, Pullman B, Ribas Prado F, Cheng DM, Iuorno V, Ts'o PO. Contributions of the PO ester and CO torsion angles of the phosphate group to 31P-nuclear magnetic shielding constant in nucleic acids: theoretical and experimental study of model compounds. Biopolymers. 23: 377-88. PMID 6200154 DOI: 10.1002/Bip.360230215 |
0.364 |
|
| 1983 |
Giessner-Prettre C, Ferchiou S. Nonempirical quantum mechanical calculations of three contributions to the variation of nuclear magnetic shielding constants with intermolecular interactions. I. Method and applications to water and methane Journal of Magnetic Resonance (1969). 55: 64-77. DOI: 10.1016/0022-2364(83)90277-9 |
0.343 |
|
| 1983 |
Ferchiou S, Giessner-Prettre C. Investigation of the counterpoise contribution to the variation of nuclear magnetic shielding constants with intermolecular interaction Chemical Physics Letters. 103: 156-160. DOI: 10.1016/0009-2614(83)87485-5 |
0.352 |
|
| 1982 |
Ribas Prado F, Giessner-Prettre C. Principal values and principal directions of magnetic shielding tensors in conjugated molecules. Ab initio quantum mechanical calculations Journal of Magnetic Resonance (1969). 47: 103-117. DOI: 10.1016/0022-2364(82)90325-0 |
0.393 |
|
| 1981 |
Giessner-Prettre C, Ribas Prado F, Pullman B, Kan L, Kast JR, Ts'o PO. Computer programming for nucleic acid studies. II. Total chemical shifts calculation of all protons of double-stranded helices. Computer Programs in Biomedicine. 13: 167-83. PMID 6274583 DOI: 10.1016/0010-468X(81)90096-9 |
0.363 |
|
| 1981 |
Prado FR, Giessner-Prettre C. Parameters for the calculation of the ring current and atomic magnetic anisotropy contributions to magnetic shielding constants: Nucleic acid bases and intercalating agents Journal of Molecular Structure: Theochem. 76: 81-92. DOI: 10.1016/0166-1280(81)85115-9 |
0.303 |
|
| 1981 |
Giessner-Prettre C, Pullman A. Ab initio calculations of the magnetic shielding tensors of the 1H and 13C nuclei of the formate ion Chemical Physics Letters. 77: 444-447. DOI: 10.1016/0009-2614(81)85181-0 |
0.313 |
|
| 1981 |
Ribas Prado F, Giessner-Prettre C, Pullman A, Hinton JF, Harpool D, Metz KR. Non empirical quantum mechanical calculations of the1H,13C,15N and17O magnetic shielding constants and of the spin-spin coupling constants in formamide, hydrated formamide and N-methylformamide Theoretica Chimica Acta. 59: 55-69. DOI: 10.1007/Bf00574436 |
0.382 |
|
| 1980 |
Prado FR, Giessner-Prettre C, Daudey JP, Pullman A, Hinton JF, Young G, Harpool D. Nuclear magnetic resonance spectroscopy applied to Li+ complexation by small ligands: An ab initio and experimental study of 7Li chemical shifts Journal of Magnetic Resonance (1969). 37: 431-440. DOI: 10.1016/0022-2364(80)90048-7 |
0.41 |
|
| 1978 |
Prado FR, Giessner-Prettre C, Pullman B. On the conformational dependence of the proton chemical shifts in nucleosides and nucleotides. III. Proton chemical shifts of 5'-nucleotides as a function of different conformational parameters. Journal of Theoretical Biology. 74: 259-77. PMID 713576 DOI: 10.1016/0022-5193(78)90075-9 |
0.317 |
|
| 1977 |
Giessner-Prettre C, Prado FR, Pullman B. A theoretical study oh the effect of "bound" water on the proton chemical shifts of the nucleic acid bases. Nucleic Acids Research. 4: 3229-38. PMID 909804 DOI: 10.1093/Nar/4.9.3229 |
0.346 |
|
| 1977 |
Giessner-Prettre C, Pullman B, Caillet J. Theoretical study on the proton chemical shifts of hydrogen bonded nucleic acid bases. Nucleic Acids Research. 4: 99-116. PMID 866180 DOI: 10.1093/Nar/4.1.99 |
0.362 |
|
| 1977 |
Giessner-Prettre C, Pullman B. On the conformational dependence of the proton chemical shifts in nucleosides and nucleotides. II. Proton shifts in the ribose ring of purine nucleosides as a function of the torsion angle about the glycosyl bond. Journal of Theoretical Biology. 65: 189-201. PMID 850419 DOI: 10.1016/0022-5193(77)90083-2 |
0.361 |
|
| 1975 |
Giessner-Prettre C, Pullman B. A molecular-orbital study of the ortho-benzylic long-range proton-proton coupling constants 4JHH in biological phenethylamines Journal of Magnetic Resonance (1969). 18: 564-568. DOI: 10.1016/0022-2364(75)90114-6 |
0.324 |
|
| 1974 |
Giessner-Prettre C, Pullman B. Quantum mechanical calculations of P--C and P--H spin-spin coupling constants in model compounds and in nucleotides. Journal of Theoretical Biology. 48: 425-43. PMID 4376572 DOI: 10.1016/S0022-5193(74)80010-X |
0.33 |
|
| 1973 |
Giessner-Prettre C, Pullman B. Molecular orbital calculations of the proton-proton coupling constants in nucleosides. Journal of Theoretical Biology. 40: 441-54. PMID 4754891 DOI: 10.1016/0022-5193(73)90003-9 |
0.376 |
|
| 1971 |
Giessner-Prettre C, Pullman B. Intermolecular nuclear shielding due to the aromatic amino acids of proteins and to porphyrins. Journal of Theoretical Biology. 31: 287-94. PMID 5557080 DOI: 10.1016/0022-5193(71)90188-3 |
0.315 |
|
| 1970 |
Giessner-Prettre C, Pullman B. Intermolecular nuclear shielding values for protons of purines and flavins. Journal of Theoretical Biology. 27: 87-95. PMID 5419910 DOI: 10.1016/0022-5193(70)90130-X |
0.359 |
|
| 1968 |
Giessner-Prettre C, Pullman A. All valence-electrons calculations of the biological purines and pyrimidines - I. CNDO calculation Theoretica Chimica Acta. 9: 279-287. DOI: 10.1007/Bf00529920 |
0.315 |
|
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