Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Martin J. Scanlan"'
Autor:
R. H. Davies, R. P. Sidebotham, E. E. Hodgkin, C. M. Warwick, Martin J. Scanlan, Ian H. Hillier
Publikováno v:
International Journal of Quantum Chemistry. 24:231-249
Comparison of intrinsic, solvational, and enzymatic rates of β-lactam ring opening allows rate enhancement due to specific enzyme interactions with given β-lactam moieties to be identified and modeled. Enzymatic rates of β-lactam ring opening may
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::575fedeac07981903f28eee636d36940
https://doi.org/10.1002/qua.560240724
https://doi.org/10.1002/qua.560240724
Publikováno v:
Journal of the American Chemical Society. 105:3568-3571
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::263a707f9124517ac053467dc9743df1
https://doi.org/10.1021/ja00349a033
https://doi.org/10.1021/ja00349a033
Autor:
B. R. Dobson, David Moncrieff, Martin J. Scanlan, Ian H. Hillier, C. David Garner, Joseph A. Connor
Publikováno v:
J. Chem. Soc., Faraday Trans. 2. 79:295-301
The He I photoelectron spectra of 4,4′-(di-X)-2,2′-bipyridines [X = H, Cl, CH3, N(CH3)2] are reported. The low-energy regions of the spectra arising from orbitals which correlate with the a2(π), a1(nN) and b1(π) orbitals of pyridine are assigne
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e05220741a62c37c438244f75180d366
https://doi.org/10.1039/f29837900295
https://doi.org/10.1039/f29837900295
Autor:
Martin J. Scanlan, Ian H. Hillier
Publikováno v:
Journal of the American Chemical Society. 106:3737-3745
Les calculs sont realises en utilisant une base 3-21G et les geometries obtenues sont en bon accord avec les donnees experimentales disponibles, et prevoient correctement l'isomere le plus stable pour chaque espece. Discussion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::877226642e5a2a432e1fcb8d051874d4
https://doi.org/10.1021/ja00325a005
https://doi.org/10.1021/ja00325a005
Autor:
Ian H. Hillier, Martin J. Scanlan
Publikováno v:
Chemical Physics Letters. 107:330-332
The saddle point for the proton transfer involved in the equilibrium 2-hydroxypyridine α 2-pyridone has been calculated in a 3-21G basis to be 206 kJ mol −1 above the lactim form, for a unimolecular mechanism. This barrier is estimated to be reduc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::364e3f7340137b024cee62b0367e6aa1
https://doi.org/10.1016/0009-2614(84)85138-6
https://doi.org/10.1016/0009-2614(84)85138-6
Autor:
Martin J. Scanlan, Ian H. Hillier
Publikováno v:
Chemical Physics Letters. 98:545-547
Geometry optimization of the six tautomers of uracil has been carried out at the 3-21G level of approximation. The 2,4-diketo tautomer is predicted to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5cf0b6945de3f1b1d97dc1240f8757ce
https://doi.org/10.1016/0009-2614(83)80238-3
https://doi.org/10.1016/0009-2614(83)80238-3
Autor:
Martin J. Scanlan, Ian H. Hillier
Publikováno v:
Chemischer Informationsdienst. 15
Les calculs sont realises en utilisant une base 3-21G et les geometries obtenues sont en bon accord avec les donnees experimentales disponibles, et prevoient correctement l'isomere le plus stable pour chaque espece. Discussion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::754f9fe2d442bc084a27181fd7144517
https://doi.org/10.1002/chin.198440061
https://doi.org/10.1002/chin.198440061
Publikováno v:
Chemischer Informationsdienst. 13
The gas-phase C 1s and N 1s ionization energies of cyanoguanidine [(NH2)2CN·CN] are reported and reveal significant differences from the solid-state values. The structural parameters of the free molecule are determined theoretically and ab initio ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::920beb2868c2c3040b507c5400310887
https://doi.org/10.1002/chin.198219042
https://doi.org/10.1002/chin.198219042
Autor:
Martin J. Scanlan, Ian H. Hillier
Publikováno v:
Journal of the Chemical Society, Chemical Communications. :102
Geometry optimisation of the six tautomers of cytosine in a 3-21G basis, and subsequent of solvent effect, yields relative stabilities in agreement with experimental data for aqueous solution: the ordering of the stabilities is predicted to be differ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b39aed89ee5ad1bbb37b4cf6c3134ca7
https://doi.org/10.1039/c39840000102
https://doi.org/10.1039/c39840000102
Publikováno v:
Journal of the Chemical Society, Faraday Transactions 2. 78:205
The gas-phase C 1s and N 1s ionization energies of cyanoguanidine [(NH2)2CN·CN] are reported and reveal significant differences from the solid-state values. The structural parameters of the free molecule are determined theoretically and ab initio ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::22c5b5c5821de1af47be5f8637a31bd5
https://doi.org/10.1039/f29827800205
https://doi.org/10.1039/f29827800205