| Year |
Citation |
Score |
| 2014 |
Shuai Z, Geng H, Xu W, Liao Y, André JM. From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation. Chemical Society Reviews. 43: 2662-79. PMID 24394992 DOI: 10.1039/C3Cs60319A |
0.564 |
|
| 2012 |
Hubin PO, Jacquemin D, Leherte L, André J, Duin ACTv, Vercauteren DP. Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction Theoretical Chemistry Accounts. 131: 1261. DOI: 10.1007/S00214-012-1261-4 |
0.556 |
|
| 2012 |
Preat J, Michaux C, André J, Perpète EA. Pyrrolidine-based dye-sensitized solar cells: A time-dependent density functional theory investigation of the excited state electronic properties International Journal of Quantum Chemistry. 112: 2072-2084. DOI: 10.1002/Qua.23153 |
0.388 |
|
| 2011 |
Jacquemin D, Preat J, Perpète EA, Vercauteren DP, André J, Ciofini I, Adamo C. Absorption spectra of azobenzenes simulated with time-dependent density functional theory International Journal of Quantum Chemistry. 111: 4224-4240. DOI: 10.1002/Qua.22910 |
0.595 |
|
| 2010 |
Perpète EA, André J, Champagne B, Senet P, Lambin P, Lucas AA. Electronic And Vibrational Polarizabilities Of Buckminsterfullerene Bulletin Des SociéTéS Chimiques Belges. 103: 135-141. DOI: 10.1002/Bscb.19941030403 |
0.397 |
|
| 2010 |
André J, André M. The free-electron model and its role in polymer quantum chemistry Bulletin Des SociéTéS Chimiques Belges. 97: 1113-1118. DOI: 10.1002/Bscb.19880971137 |
0.307 |
|
| 2010 |
Sonveaux E, Andre J, Delhalle J, Fripiat JG. Theoretical-study of the Electronic-structure of Ketene, Ketenimine, Keteniminium Ion and Related Cumulenes - Evaluation of a 1,2-dipolar Model Bulletin Des SociéTéS Chimiques Belges. 94: 831-847. DOI: 10.1002/Bscb.19850941111 |
0.369 |
|
| 2010 |
Riga J, Verbist JJ, Lamotte C, Andre J. Electronic structure of dimethyl disulfide and naphthalene 1,8-disulfide: Ab initio and E.S.C.A. results Bulletin Des SociéTéS Chimiques Belges. 87: 163-170. DOI: 10.1002/Bscb.19780870302 |
0.385 |
|
| 2010 |
Colot G, Krief A, André J. Structure Electronique de l'oxepine, de l'azepine, de l'oxyde et de l'aziridine de benzene Bulletin Des SociéTéS Chimiques Belges. 84: 897-902. DOI: 10.1002/Bscb.19750840813 |
0.308 |
|
| 2010 |
André J, André M, Leroy G. Theoretical Study of Small Ring Compounds. II. Cyclopropane, Methylcyclopropane and Dimethylcyclopropanes Bulletin Des SociéTéS Chimiques Belges. 80: 265-276. DOI: 10.1002/Bscb.19710800307 |
0.537 |
|
| 2009 |
Lucas AA, Derycke I, Lambin P, Vigneron JP, Leherte L, Elanany M, André JM, Larin AV, Vercauteren DP. Confinement in molecular sieves: The pioneering physical concepts Journal of Molecular Catalysis a: Chemical. 305: 16-23. DOI: 10.1016/J.Molcata.2009.02.040 |
0.545 |
|
| 2009 |
Piela L, André J, Brédas J, Delhalle J. Long-range interactions in periodic helices. A method for accurate calculation at the hartree-fock level International Journal of Quantum Chemistry. 18: 405-418. DOI: 10.1002/Qua.560180842 |
0.473 |
|
| 2009 |
Jacquemin D, Laurent AD, Perpète EA, André J. An ab initio simulation of the UV/visible spectra of N
-benzylideneaniline dyes International Journal of Quantum Chemistry. 109: 3506-3515. DOI: 10.1002/Qua.22303 |
0.362 |
|
| 2008 |
André J, Jacquemin D, Perpete EA, Vercauteren DP, Wathelet V. Assessment Of The Accuracy Of Td-Dft Absorption Spectra: Substituted Benzenes Collection of Czechoslovak Chemical Communications. 73: 898-908. DOI: 10.1135/Cccc20080898 |
0.59 |
|
| 2007 |
Laurent AD, André J, Perpète EA, Jacquemin D. Photochromic properties of dithienylazoles and other conjugated diarylethenes Journal of Photochemistry and Photobiology a: Chemistry. 192: 211-219. DOI: 10.1016/J.Jphotochem.2007.05.026 |
0.347 |
|
| 2007 |
Laurent AD, André J, Perpète EA, Jacquemin D. Hemi-indigo photochroms: A theoretical investigation Chemical Physics Letters. 436: 84-88. DOI: 10.1016/J.Cplett.2006.12.105 |
0.324 |
|
| 2007 |
Briquet L, Vercauteren DP, André J, Perpète EA, Jacquemin D. On the geometries and UV/Vis spectra of substituted trans-azobenzenes Chemical Physics Letters. 435: 257-262. DOI: 10.1016/J.Cplett.2006.12.065 |
0.596 |
|
| 2007 |
Preat J, Jacquemin D, Wathelet V, André J, Perpète EA. Towards the understanding of the chromatic behaviour of triphenylmethane derivatives Chemical Physics. 335: 177-186. DOI: 10.1016/J.Chemphys.2007.04.014 |
0.363 |
|
| 2006 |
Preat J, Jacquemin D, Wathelet V, André JM, Perpète EA. TD-DFT investigation of the UV spectra of pyranone derivatives. The Journal of Physical Chemistry. A. 110: 8144-50. PMID 16805501 DOI: 10.1021/Jp061260R |
0.31 |
|
| 2006 |
Jacquemin D, Femenias A, Chermette H, Ciofini I, Adamo C, André JM, Perpète EA. Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers. The Journal of Physical Chemistry. A. 110: 5952-9. PMID 16640395 DOI: 10.1021/Jp060541W |
0.345 |
|
| 2006 |
Perpète EA, Preat J, André JM, Jacquemin D. An ab initio study of the absorption spectra of indirubin, isoindigo, and related derivatives. The Journal of Physical Chemistry. A. 110: 5629-35. PMID 16640356 DOI: 10.1021/Jp060069E |
0.355 |
|
| 2006 |
Wathelet V, Preat J, Bouhy M, Fontaine M, Perpète EA, André J, Jacquemin D. Assessment of PBE0 for Evaluating the Absorption Spectra of Carbonyl Molecules International Journal of Quantum Chemistry. 106: 1853-1859. DOI: 10.1002/Qua.20982 |
0.319 |
|
| 2005 |
Jacquemin D, Femenias A, Chermette H, André JM, Perpète EA. Second-order Møller-Plesset evaluation of the bond length alternation of several series of linear oligomers. The Journal of Physical Chemistry. A. 109: 5734-41. PMID 16833906 DOI: 10.1021/Jp0509111 |
0.319 |
|
| 2005 |
Jacquemin D, Preat J, Wathelet V, André J, Perpète EA. Substitution effects on the visible spectra of 1,4-diNHPh-9,10-anthraquinones Chemical Physics Letters. 405: 429-433. DOI: 10.1016/J.Cplett.2005.02.075 |
0.328 |
|
| 2005 |
Jacquemin D, Perpète EA, André J. NLO response of polymethineimine and polymethineimine/polyacetylene conformers: Assessment of electron correlation effects International Journal of Quantum Chemistry. 105: 553-563. DOI: 10.1002/Qua.20649 |
0.385 |
|
| 2004 |
Jacquemin D, Andre JM, Perpete EA. Geometry, dipole moment, polarizability and first hyperpolarizability of polymethineimine: an assessment of electron correlation contributions. The Journal of Chemical Physics. 121: 4389-96. PMID 15332990 DOI: 10.1063/1.1775181 |
0.357 |
|
| 2004 |
Jacquemin D, Perpete EA, Andre JM. Theoretical study of the longitudinal first hyperpolarizability of polysilaacetylene. The Journal of Chemical Physics. 120: 10317-27. PMID 15268057 DOI: 10.1063/1.1729982 |
0.365 |
|
| 2004 |
Jacquemin D, Quinet O, Champagne B, André JM. Second-order nonlinear optical coefficient of polyphosphazene-based materials: a theoretical study. The Journal of Chemical Physics. 120: 9401-9. PMID 15267880 DOI: 10.1063/1.1691398 |
0.348 |
|
| 2004 |
Jacquemin D, Preat J, Charlot M, Wathelet V, André JM, Perpète EA. Theoretical investigation of substituted anthraquinone dyes. The Journal of Chemical Physics. 121: 1736-43. PMID 15260723 DOI: 10.1063/1.1764497 |
0.361 |
|
| 2004 |
Jacquemin D, Perpete EA, Wathelet V, Andre J. Ab Initio Investigation of the Structures and Properties of Polyaminoborane Journal of Physical Chemistry A. 108: 9616-9624. DOI: 10.1021/Jp0465027 |
0.402 |
|
| 2003 |
Jacquemin D, André J, Champagne B. Analytic ab initio determination of the IR intensities in stereoregular polymers Journal of Chemical Physics. 118: 3956-3965. DOI: 10.1063/1.1540616 |
0.316 |
|
| 2003 |
Jacquemin D, André J, Champagne B. Analytic ab initio determination of the elastic modulus in stereoregular polymers: Analytical integral derivatives, long-range effects, implementation, and examples Journal of Chemical Physics. 118: 373-388. DOI: 10.1063/1.1523909 |
0.323 |
|
| 2002 |
Jacquemin D, Champagne B, André JM, Deumens E, Ohrn Y. Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems. Journal of Computational Chemistry. 23: 1430-44. PMID 12370945 DOI: 10.1002/Jcc.10146 |
0.327 |
|
| 2002 |
Coropceanu V, Malagoli M, André JM, Brédas JL. Charge-transfer transitions in triarylamine mixed-valence systems: a joint density functional theory and vibronic coupling study. Journal of the American Chemical Society. 124: 10519-30. PMID 12197754 DOI: 10.1021/Ja026437J |
0.482 |
|
| 2001 |
Jacquemin D, Beljonne D, Champagne B, Geskin V, Brédas J, André J. Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains The Journal of Chemical Physics. 115: 6766-6774. DOI: 10.1063/1.1401822 |
0.576 |
|
| 2001 |
Guillaume M, Champagne B, Perpète EA, André J. Möbius strip versus linear and cyclic polyacenes: a Hückel and semiempirical investigation Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 105: 431-436. DOI: 10.1007/S002140000245 |
0.382 |
|
| 2001 |
André J, Champagne B, Perpète EA, Guillaume M. Linear, cyclic, and Möbius strip polyacenes: The influence of the topology on the size-dependent HOMO-LUMO energy gap International Journal of Quantum Chemistry. 84: 607-616. DOI: 10.1002/Qua.1415 |
0.352 |
|
| 1999 |
Jacquemin D, André J, Champagne B. Long-range effects in optimizing the geometry of stereoregular polymers. II. Hydrogen fluoride chains as a working example Journal of Chemical Physics. 111: 5324-5330. DOI: 10.1063/1.479791 |
0.327 |
|
| 1999 |
Jacquemin D, André J, Champagne B. Long-range effects in optimizing the geometry of stereoregular polymers. I. Formalism Journal of Chemical Physics. 111: 5306-5323. DOI: 10.1063/1.479790 |
0.352 |
|
| 1999 |
Jacquemin D, Champagne R, André J. Asymmetric unit cell polymers with large first hyperpolarizabilities Synthetic Metals. 101: 490-491. DOI: 10.1016/S0379-6779(98)01288-0 |
0.316 |
|
| 1998 |
Perpète EA, André J, Champagne B. Vibrational and electronic second hyperpolarizabilities of all-trans polysilane chains Journal of Chemical Physics. 109: 4624-4637. DOI: 10.1063/1.477067 |
0.357 |
|
| 1998 |
Jacquemin D, Champagne B, André J. Ab initio band structure of polymethineimine isomers Journal of Chemical Physics. 108: 1023-1030. DOI: 10.1063/1.475497 |
0.317 |
|
| 1998 |
Champagne B, Mosley DH, Fripiat JG, André J, Bernard A, Bettonville S, François P, Momtaz A. Dimerization versus complexation of triethylaluminum and diethylaluminum chloride: an ab initio determination of structures, energies of formation, and vibrational spectra Journal of Molecular Structure-Theochem. 454: 149-159. DOI: 10.1016/S0166-1280(98)00285-1 |
0.356 |
|
| 1998 |
Perpète ÉA, Champagne B, André J, Kirtman B. Double harmonic vibrational second hyperpolarizabilities of polyyne chains Journal of Molecular Structure-Theochem. 425: 115-122. DOI: 10.1016/S0166-1280(97)00138-3 |
0.35 |
|
| 1998 |
Jacquemin D, Champagne B, André J. Static first hyperpolarizability of small all-trans polymethincimine oligomers. Basis set and electron correlation effects Journal of Molecular Structure-Theochem. 425: 69-79. DOI: 10.1016/S0166-1280(97)00127-9 |
0.391 |
|
| 1998 |
Jacquemin D, Champagne B, André J. Møller–Plesset evaluation of the static first hyperpolarizability of polymethineimine Chemical Physics Letters. 284: 24-30. DOI: 10.1016/S0009-2614(97)01260-8 |
0.334 |
|
| 1998 |
Champagne B, Perpète ÉA, André J. Nonresonant frequency dispersion of the electronic second hyperpolarizability of all‐trans polysilane chains: An ab initio TDHF oligomeric approach International Journal of Quantum Chemistry. 70: 751-761. DOI: 10.1002/(Sici)1097-461X(1998)70:4/5<751::Aid-Qua21>3.0.Co;2-3 |
0.335 |
|
| 1997 |
Champagne B, Jacquemin D, André J, Kirtman B. Ab Initio Coupled Hartree−Fock Investigation of the Static First Hyperpolarizability of Model all-trans-Polymethineimine Oligomers of Increasing Size Journal of Physical Chemistry A. 101: 3158-3165. DOI: 10.1021/Jp962751M |
0.387 |
|
| 1997 |
Champagne B, Perpète ÉA, André J, Kirtman B. Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains Synthetic Metals. 85: 1047-1050. DOI: 10.1016/S0379-6779(97)80146-4 |
0.35 |
|
| 1997 |
Champagne B, Perpète ÉA, André J. Static electronic and vibrational polarizabilities of poly(dimethylsilane) chains Journal of Molecular Structure-Theochem. 391: 67-73. DOI: 10.1016/S0166-1280(96)04803-8 |
0.373 |
|
| 1997 |
Wathelet V, Champagne B, Mosley DH, André J, Massidda S. Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics Chemical Physics Letters. 275: 506-512. DOI: 10.1016/S0009-2614(97)00753-7 |
0.337 |
|
| 1997 |
Jacquemin D, Champagne B, André J. Electron Correlation Effects Upon The Static (Hyper)Polarizabilities Of Push-Pull Conjugated Polyenes And Polyynes International Journal of Quantum Chemistry. 65: 679-688. DOI: 10.1002/(Sici)1097-461X(1997)65:5<679::Aid-Qua34>3.0.Co;2-V |
0.338 |
|
| 1997 |
Wouters J, Durant F, Champagne B, André J. Electronic properties of flavins: Implications on the reactivity and absorption properties of flavoproteins International Journal of Quantum Chemistry. 64: 721-733. DOI: 10.1002/(Sici)1097-461X(1997)64:6<721::Aid-Qua9>3.0.Co;2-Y |
0.318 |
|
| 1996 |
Champagne B, Mosley DH, Fripiat JG, André JM. Ab initio investigation of the electronic properties of planar and twisted polyparaphenylenes. Physical Review. B, Condensed Matter. 54: 2381-2389. PMID 9986084 DOI: 10.1103/Physrevb.54.2381 |
0.369 |
|
| 1996 |
Jacquemin D, Champagne B, André J. Electronic first hyperpolarizability of polymethineimine chains with donor and acceptor groups Synthetic Metals. 80: 205-210. DOI: 10.1016/S0379-6779(96)03704-6 |
0.32 |
|
| 1996 |
Champagne B, Vanderhoeven H, Perpète ÉA, André J. Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains Chemical Physics Letters. 248: 301-308. DOI: 10.1016/0009-2614(95)01296-6 |
0.325 |
|
| 1996 |
Champagne B, André J, Öhrn Y. Ab initio dynamic polarizabilities of polymers. I. Hydrogen chain models International Journal of Quantum Chemistry. 57: 811-821. DOI: 10.1002/(Sici)1097-461X(1996)57:5<811::Aid-Qua1>3.0.Co;2-0 |
0.402 |
|
| 1995 |
Champagne B, Mosley DH, Vračko M, André J. Electron-correlation effects on the static longitudinal polarizability of polymeric chains. II. Bond-length-alternation effects. Physical Review A. 52: 1039-1053. PMID 9912342 DOI: 10.1103/Physreva.52.1039 |
0.343 |
|
| 1995 |
Champagne B, Mosley DH, Vrac̆ko M, André J. Electron-correlation effects on the static longitudinal polarizability of polymeric chains. Physical Review A. 52: 178-188. PMID 9912235 DOI: 10.1103/Physreva.52.178 |
0.351 |
|
| 1995 |
Vrac̆ko M, Champagne B, Mosley DH, André J. Study of excited states of polyethylene in the Hartree–Fock, Tamm–Dancoff, and random‐phase approximations Journal of Chemical Physics. 102: 6831-6836. DOI: 10.1063/1.469119 |
0.341 |
|
| 1995 |
Champagne B, Perpète É, André J, Kirtman B. Static vibrational polarizability of all-trans polyethylene and polysilane Journal of the Chemical Society, Faraday Transactions. 91: 1641-1646. DOI: 10.1039/Ft9959101641 |
0.345 |
|
| 1995 |
Champagne B, Deguelle V, André J. About the relations between polarizability and Hartree—Fock instabilities. Part 1. The hydrogen molecule Journal of Molecular Structure-Theochem. 332: 93-104. DOI: 10.1016/0166-1280(94)03917-A |
0.346 |
|
| 1995 |
Champagne B, Fripiat JG, Mosley DH, André J. On the convergence of the exchange‐like sums in the random phase approximation applied to stereoregular polymers International Journal of Quantum Chemistry. 56: 429-435. DOI: 10.1002/Qua.560560846 |
0.312 |
|
| 1995 |
Mosley DH, Champagne B, André J. Density functional study of the static longitudinal polarizability of model polymeric chains International Journal of Quantum Chemistry. 56: 117-130. DOI: 10.1002/Qua.560560812 |
0.393 |
|
| 1994 |
Dory M, André J, Delhalle J, Morley JO. Theoretical studies of the electronic structure, conformations, spectra and hyperpolarisabilities of squarates and related molecules Journal of the Chemical Society, Faraday Transactions. 90: 2319-2324. DOI: 10.1039/Ft9949002319 |
0.375 |
|
| 1994 |
Mosley DH, Fripiat JG, Champagne B, André J. Ab initio investigation of the static polarizability of planar and twisted infinite polythiophene chains International Journal of Quantum Chemistry. 52: 451-467. DOI: 10.1002/Qua.560520842 |
0.389 |
|
| 1993 |
Pisani L, Andre J, Andre M, Clementi E. Study of relativistic effects in atoms and molecules by the kinetically balanced LCAO approach: Ground state of hydrogen and of hydrogenic atoms in Slater and Gaussian basis functions Journal of Chemical Education. 70: 894. DOI: 10.1021/Ed070P894 |
0.465 |
|
| 1993 |
Champagne B, Mosley DH, André J. The convergence of the direct lattice sums in the random phase approximation method applied to periodic infinite systems Chemical Physics Letters. 210: 232-242. DOI: 10.1016/0009-2614(93)89128-5 |
0.325 |
|
| 1993 |
Mosley DH, Fripiat JG, Champagne B, André J. Efficient computation of electron-repulsion integrals in ab initio studies of polymeric systems International Journal of Quantum Chemistry. 48: 793-806. DOI: 10.1002/Qua.560480871 |
0.402 |
|
| 1993 |
Champagne B, Mosley DH, André J. Ab initio coupled and uncoupled Hartree–Fock calculations of the polarizabilities of finite and infinite polyacetylene chains International Journal of Quantum Chemistry. 48: 667-685. DOI: 10.1002/Qua.560480860 |
0.39 |
|
| 1993 |
Champagne B, Mosley DH, Fripiat JG, André J. Ab initio determination of polarizabilities per subunit in polymeric systems using the polarization propagator: Application to model hydrogen chains International Journal of Quantum Chemistry. 46: 1-17. DOI: 10.1002/Qua.560460102 |
0.346 |
|
| 1992 |
Champagne B, Fripiat JG, André J. From uncoupled to coupled Hartree–Fock polarizabilities of infinite polymeric chains. Pariser–Parr–Pople applications to the polyacetylene chains Journal of Chemical Physics. 96: 8330-8337. DOI: 10.1063/1.462337 |
0.346 |
|
| 1992 |
Leherte L, Andre J, Derouane EG, Vercauteren DP. What does zeolitic water look like ? : modelization by molecular dynamics simulations International Journal of Quantum Chemistry. 42: 1291-1326. DOI: 10.1002/Qua.560420511 |
0.553 |
|
| 1992 |
Champagne B, André J. Determination of ab initio polarizabilities of polymers: Application to polyethylene and polysilane International Journal of Quantum Chemistry. 42: 1009-1024. DOI: 10.1002/Qua.560420434 |
0.349 |
|
| 1992 |
Younang E, André J, Delhalle J. Ab initio calculations of all-trans octatetraene and eight isoelectronic conjugated chains: Semiempirical heats of formation and stabilization energies International Journal of Quantum Chemistry. 41: 257-271. DOI: 10.1002/Qua.560410203 |
0.305 |
|
| 1992 |
Deleuze M, Delhalle J, André J. Application of the Green's function theory to the calculation of ionization potentials of model oligomeric systems International Journal of Quantum Chemistry. 41: 243-255. DOI: 10.1002/Qua.560410202 |
0.348 |
|
| 1991 |
Leherte L, André J, Derouane EG, Vercauteren DP. Self-diffusion of water into a ferrierite-type zeolite by molecular dynamics simulations Journal of the Chemical Society, Faraday Transactions. 87: 1959-1970. DOI: 10.1039/Ft9918701959 |
0.55 |
|
| 1991 |
Leherte L, Andre J, Derouane EG, Vercauteren DP. Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations Computational Biology and Chemistry. 15: 273-285. DOI: 10.1016/0097-8485(91)80016-F |
0.558 |
|
| 1990 |
André J. Orbital symmetry and orbital interactions in polymeric band structures: Examples of polyethylene and polysilane International Journal of Quantum Chemistry. 38: 65-81. DOI: 10.1002/Qua.560382410 |
0.319 |
|
| 1990 |
Georges G, Vercauteren DP, Vanderveken DJ, Horion R, Evrard G, Fripiat JG, Andre J, Durant F. Structural and electronic analysis of peripheral benzodiazepine ligands: Description of the pharmacophoric elements for their receptors International Journal of Quantum Chemistry. 38: 1-25. DOI: 10.1002/Qua.560381705 |
0.539 |
|
| 1989 |
Leherte L, Andre J, Vercauteren D, Derouane EG. Effects of long-range interactions in zeolite-like systems: interaction energies and self-diffusion coefficient of water in ferrierite from molecular dynamics simulation Journal of Molecular Catalysis. 54: 426-438. DOI: 10.1016/0304-5102(89)80157-9 |
0.561 |
|
| 1989 |
Barbier C, Delhalle J, Andre J. Ab initio calculations of the static electric polarizability of infinite polymer chains Journal of Molecular Structure-Theochem. 188: 299-312. DOI: 10.1016/0166-1280(89)85119-X |
0.374 |
|
| 1988 |
André JM, Delhalle J, Fripiat JG, Hennico G, Calais JL, Piela L. On the restricted Hartree-Fock description of oligomer chains with expected metallic character Journal of Molecular Structure: Theochem. 179: 393-406. DOI: 10.1016/0166-1280(88)80136-2 |
0.311 |
|
| 1988 |
Boulanger T, Vercauteren DP, Durant F, Andre J. 3- and 5-Isoxazolol zwitterions: A model of interaction with the GABA-A receptor relating to agonism and antagonism International Journal of Quantum Chemistry. 34: 149-165. DOI: 10.1002/Qua.560340714 |
0.547 |
|
| 1987 |
Boulanger T, Vercauteren DP, Durant F, Andre J. 3- and 5-isoxazolol zwitterions: an ab initio molecular orbital study relating to GABA agonism and antagonism. Journal of Theoretical Biology. 127: 479-489. PMID 2832660 DOI: 10.1016/S0022-5193(87)80144-3 |
0.567 |
|
| 1987 |
Barbier C, Delhalle J, Andre J. Ab Initio Calculation of the Polarizability and Hyperpolarizabilities of Infinite Periodic Polymers by the Sum-Over-States Method Mrs Proceedings. 109: 143. DOI: 10.1557/Proc-109-143 |
0.336 |
|
| 1987 |
Dory M, Delhalle J, Fripiat JG, Andre J. Equilbrium geometry and electrical polarizability of formic acid, formamide and their cyclic hydrogen‐bonded paris International Journal of Quantum Chemistry. 32: 85-103. DOI: 10.1002/Qua.560320813 |
0.317 |
|
| 1985 |
Themans B, Andre J, Bredas J. Theoretical Prediction of Potentially New Highly Conducting Polymer Complexes: Veh Study of Nitrogen and Oxygen Containing Conjugated Polymers Molecular Crystals and Liquid Crystals. 118: 121-124. DOI: 10.1080/00268948508076198 |
0.459 |
|
| 1984 |
André JM, Vercauteren DP, Street GB, Brédas JL. Electronic properties of polypyrrole: An ab initio Hartree–Fock study The Journal of Chemical Physics. 80: 5643-5648. DOI: 10.1063/1.446630 |
0.619 |
|
| 1984 |
André JM, Vercauteren DP, Bodart VP, Fripiat JG. Ab initiocalculations of the electronic structure of helical polymers Journal of Computational Chemistry. 5: 535-547. DOI: 10.1002/jcc.540050606 |
0.541 |
|
| 1984 |
André J, Vercauteren DP, Fripiat JG. Electron density and related properties in stereoregular polymers and biopolymers Journal of Computational Chemistry. 5: 349-352. DOI: 10.1002/jcc.540050411 |
0.533 |
|
| 1981 |
Piela L, André J, Fripiat JG, Delhalle J. On the behaviour of exchange in restricted hartree-fock-roothaan calculations for periodic polymers Chemical Physics Letters. 77: 143-150. DOI: 10.1016/0009-2614(81)85617-5 |
0.323 |
|
| 1980 |
Delhalle J, Piela L, Brédas J, André J. Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers Physical Review B. 22: 6254-6267. DOI: 10.1103/Physrevb.22.6254 |
0.454 |
|
| 1980 |
AndrÉ J. Quantum Mechanical Methods for Regular Polymers Advances in Quantum Chemistry. 12: 65-102. DOI: 10.1016/S0065-3276(08)60314-7 |
0.349 |
|
| 1975 |
Derouane E, Fripiat J, André J. Theoretical evaluation of hydroxyl stretching frequencies for hydrogen chemisorbed on MgO Chemical Physics Letters. 35: 525-528. DOI: 10.1016/0009-2614(75)85658-2 |
0.368 |
|
| 1971 |
André J, Leroy G. All‐electrons band structure of Polyene International Journal of Quantum Chemistry. 5: 557-563. DOI: 10.1002/Qua.560050509 |
0.604 |
|
| 1969 |
André J, André M, Leroy G. Barrier to internal rotation in allene Chemical Physics Letters. 3: 695-698. DOI: 10.1016/0009-2614(69)87012-0 |
0.57 |
|
| Show low-probability matches. |
