Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Andrew J. Chalk and"'
Publikováno v:
Journal of Chemical Information and Computer Sciences. 41:1053-1059
We present a temperature-dependent model for vapor pressure based on a feed-forward neural net and descriptors calculated using AM1 semiempirical MO-theory. This model is based on a set of 7681 measurements at various temperatures performed on 2349 m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3afefce231695076aa6f3b79d5de8d83
https://doi.org/10.1021/ci0103222
https://doi.org/10.1021/ci0103222
Publikováno v:
Journal of Chemical Information and Computer Sciences. 41:457-462
We present QSPR models for normal boiling points employing a neural network approach and descriptors calculated using semiempirical MO theory (AM1 and PM3). These models are based on a data set of 6000 compounds with widely varying functionality and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62d58284e1a2b98df20ca8d245fc8c00
https://doi.org/10.1021/ci0004614
https://doi.org/10.1021/ci0004614
Autor:
Leo Radom, Andrew J. Chalk
Publikováno v:
International Journal of Mass Spectrometry. 199:29-40
High-level ab initio calculations at the G2(MP2,SVP) level have been used to characterize the potential energy surface for ethylene loss from various [C9H11]+ ions. There is good agreement between the theoretical predictions and available experimenta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::553d4bc5c36ed929b71469f25792de0a
https://doi.org/10.1016/s1387-3806(00)00169-x
https://doi.org/10.1016/s1387-3806(00)00169-x
Publikováno v:
The Journal of Chemical Physics. 112:6625-6634
Ab initio potential energy surfaces have been constructed and used to carry out classical simulations of the reactions of X with HOC+ and of XH+ with CO (X=Ne, Ar, and Kr). The competition between rearrangement, X+HOC+→OCH++X, and abstraction, X+HO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e0509f4562c3f0d54119c8c4acfae1e5
https://doi.org/10.1063/1.481235
https://doi.org/10.1063/1.481235
Publikováno v:
International Journal of Mass Spectrometry. 194:181-196
High level ab initio calculations at the G2(ZPE = MP2) level have been used to characterize the potential energy surfaces for rearrangement/fragmentation of various [C 3 H 8 N] + and [C 3 H 7 S] + isomers. In contrast to the behavior in the correspon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ef06113c9ecc17f667c937ca18d91b2
https://doi.org/10.1016/s1387-3806(99)00127-x
https://doi.org/10.1016/s1387-3806(99)00127-x
Autor:
Leo Radom, Andrew J. Chalk
Publikováno v:
Journal of the American Chemical Society. 121:1574-1581
High-level ab initio calculations using the G2** and G2(ZPE=MP2) methods have been employed to examine the effect of interaction with a range of neutral molecules (X) on the barrier to the degenerate proton-transport reactions in NNH+ (X = Ar, HF, CO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ebd8e4d3150f63fd44db2d442ec0279c
https://doi.org/10.1021/ja982928l
https://doi.org/10.1021/ja982928l
Autor:
Leo Radom, Andrew J. Chalk and
Publikováno v:
Journal of the American Chemical Society. 120:8430-8437
High level ab initio calculations performed at the G2 level have been used to characterize the potential energy surface for rearrangement and fragmentation of [CH3CH2OCH2]+. Ion−neutral complexes play a crucial role in the lowest-energy decompositi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::29b80b2b7009410ef8d453e902d4ba65
https://doi.org/10.1021/ja9741786
https://doi.org/10.1021/ja9741786
Autor:
Leo Radom, Andrew J. Chalk and
Publikováno v:
Journal of the American Chemical Society. 119:7573-7578
High level ab initio calculations at the G2** level of theory have been used to examine the effect of interaction with a series of small neutral molecules (X = He, Ne, Ar, CO, HF, N2, H2O, and NH3) on the barrier for rearrangement of the isoformyl ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9827165b70e916947b1da8b8144cb791
https://doi.org/10.1021/ja971055c
https://doi.org/10.1021/ja971055c
Publikováno v:
ChemInform. 32
We present QSPR models for normal boiling points employing a neural network approach and descriptors calculated using semiempirical MO theory (AM1 and PM3). These models are based on a data set of ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::224de344b6a68938d168d22ba5db666f
https://doi.org/10.1002/chin.200122193
https://doi.org/10.1002/chin.200122193
Publikováno v:
ChemInform. 32
We present a temperature-dependent model for vapor pressure based on a feed-forward neural net and descriptors calculated using AM1 semiempirical MO-theory. This model is based on a set of 7681 measurements at various temperatures performed on 2349 m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::447ce137d4d5aedd5d676e32c2417599
https://doi.org/10.1002/chin.200145262
https://doi.org/10.1002/chin.200145262