Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Jean-Jacques Legendre"'
Autor:
Jean-Jacques Legendre, Nicole Biagioli
Publikováno v:
Tréma. :23-33
Les disciplines faisant le lien entre le monde du travail et les apprentissages scolaires, leur gestion dans l’institution scolaire répercute l’image sociale des professions qui leur sont associées et contribue à sa reproduction. Une enquête
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ab4a9a2c144a0544e8f020c899b0944
https://doi.org/10.4000/trema.2522
https://doi.org/10.4000/trema.2522
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 453:97-105
The brain CCK antagonist activity of 23 benzodiazepines was studied by molecular modelling. Construction and optimisation by GenMol and MOPAC led to molecular geometries with absolute minimum energy. Three geometrical parameters describing the shape
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aba4d30be42787f74d2d23bb62f04319
https://doi.org/10.1016/s0166-1280(98)00184-5
https://doi.org/10.1016/s0166-1280(98)00184-5
Autor:
Michel Huché, Jean-Jacques Legendre
Publikováno v:
Chemometrics and Intelligent Laboratory Systems. 41:43-56
The gastrin CCK antagonist activity of 67 benzodiazepines has been studied by molecular modelling. Construction and optimisation by GenMol and MOPAC has allowed us to obtain molecules of absolute minimum energy. Five geometrical parameters and pharma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d1ec3eeb18dcc4c1a781e2cbf6462500
https://doi.org/10.1016/s0169-7439(98)00033-1
https://doi.org/10.1016/s0169-7439(98)00033-1
Publikováno v:
Journal of Alloys and Compounds. :934-939
DFT calculations have been carried out on six lanthanide trihalide molecules, using Stuttgart ECPs on the lanthanides and a 6-31G * all-electrons basis set on the halogens. These calculations have been compared to previous theoretical and experimenta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ae6f98f07babdc7f608cd8595d701dcf
https://doi.org/10.1016/s0925-8388(98)00490-3
https://doi.org/10.1016/s0925-8388(98)00490-3
Publikováno v:
Inorganic Chemistry. 37:1984-1991
Structural and vibrational frequency studies have been carried out for 30 lanthanide trihalide molecules LnX3 (Ln = La−Lu; X = Cl, F) using ab initio quasi-relativistic effective core potentials at Hartree−Fock and Moller−Plesset post-Hartree
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34717f6133d413df94dcddeaf8509f56
https://doi.org/10.1021/ic970350v
https://doi.org/10.1021/ic970350v
Autor:
Jean‐Jacques Legendre, Michel Huché
Publikováno v:
Quantitative Structure-Activity Relationships. 16:435-446
The pancreatic CCK antagonist activity of 73 benzodiazepines was studied by molecular modelling. Construction and optimisation by GenMol and MOPAC allowed us to obtain molecules of absolute minimum energy. Seven geometrical parameters and pharmacopho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9260d1854b483f3467e0d729596f444
https://doi.org/10.1002/qsar.19970160602
https://doi.org/10.1002/qsar.19970160602
Publikováno v:
International Journal of Quantum Chemistry. 61:507-514
Reaction constants and composition profiles in molten cryolite have been theoretically investigated. Hartree-Fock and density functional calculations were applied to determine the exact nature (structure and energetic) of complexes existing in molten
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da6166906c458239532ae262cd65d76f
https://doi.org/10.1002/(sici)1097-461x(1997)61:3<507::aid-qua18>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1997)61:3<507::aid-qua18>3.0.co
Publikováno v:
Computers & Chemistry. 21:431-435
A new method for determining the concentration of complexes in melts is described. It is based on the analysis of structural models obtained from neutron diffraction data using a simulated annealing procedure. The consistency of the method has been c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fcfb2378e171d02d903926a890bae4df
https://doi.org/10.1016/s0097-8485(97)00023-5
https://doi.org/10.1016/s0097-8485(97)00023-5
Publikováno v:
Computers & Chemistry. 20:227-233
A new method for analyzing the shapes of the voids in structural models of liquids is described. Each void is approximated by a cluster of elementary cubes the inertial ellipsoid of which provides information about the dimensionality of the void (sph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2857b49cfd56ac33a16ec47bbef8efde
https://doi.org/10.1016/0097-8485(95)00051-8
https://doi.org/10.1016/0097-8485(95)00051-8
Publikováno v:
Journal of Chemical Information and Computer Sciences. 36:804-810
A method for optimizing the prediction of impact sensitivity of explosive molecules by neural networks is presented. The database consists of 204 molecules of known sensitivity, containing C, H, N,...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67874889e14c217a035706e3f64e764e
https://doi.org/10.1021/ci950223m
https://doi.org/10.1021/ci950223m