Zobrazeno 1 - 10
of 57
pro vyhledávání: '"E. M. Evleth"'
Publikováno v:
International Journal of Quantum Chemistry. 57:775-780
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4950e2d646d2370abc7cb989593a5ebc
https://doi.org/10.1002/(sici)1097-461x(1996)57:4<775::aid-qua25>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1996)57:4<775::aid-qua25>3.0.co
Autor:
M. Allavena, David White, J. Sepa, and R. J. Gorte, E. M. Evleth, E. Kassab, Chi-Wan Lee, and H. Jessri
Publikováno v:
The Journal of Physical Chemistry. 100:18515-18523
The principal components of the carbonyl carbon chemical shift tensor of the hydrogen-bonded 1:1 stoichiometric acetone−H−ZSM-5 adsorption complex have been determined from an analysis of 13C NMR spectra of static and magic angle sample spinning
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fedd065a70467772eb24e31c17fc48b5
https://doi.org/10.1021/jp961817a
https://doi.org/10.1021/jp961817a
Publikováno v:
Journal of Molecular Structure. 325:85-93
A survey of recent results on proton transfer in zeolites obtained by ab initio calculations is given. The dependence of the results on the methodological procedures used are discussed, in particular the role of the cluster model which mimics the zeo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::64bac81389e739454d9992973c381e4c
https://doi.org/10.1016/0022-2860(94)80022-7
https://doi.org/10.1016/0022-2860(94)80022-7
Publikováno v:
Chemical Physics Letters. 227:412-418
A comparative study of ab initio and AMSOL semiempirical continuum modeling of aqueous free energies of solvation shows that the AM1 and PM3 parameterizations yield unreasonable values for structures containing oxyphosphorous groups as well as some o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::75c68f3469053173a9fc0bbf38037201
https://doi.org/10.1016/0009-2614(94)00864-7
https://doi.org/10.1016/0009-2614(94)00864-7
Publikováno v:
The Journal of Physical Chemistry. 98:1421-1426
The isotope-exchange reactions of D 2 and CD 4 with a zeolite model are analyzed using ab initio calculations. It is concluded that these exchange reactions could occur with activation energies in the 25-40 kcal/mol region. The mechanisms for these e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ff904ff03afa101f4a5e80b3ce3ae447
https://doi.org/10.1021/j100056a009
https://doi.org/10.1021/j100056a009
Publikováno v:
The Journal of Physical Chemistry. 97:9034-9039
The proton-transfer surfaces for the passage from ZOH,NH 3 →ZO - ,NH 4 + are computed using ab initio methods for two zeolite models, ZOH=H 3 SiOHAlH 3 and H 3 SiOAlH 2 OHSiH 3 , having one and two complexation sites, respectively. The highest leve
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f4ba25c550dad96b121c9cce1c3f7050
https://doi.org/10.1021/j100137a032
https://doi.org/10.1021/j100137a032
Autor:
E. M. Evleth, F. Colonna
Publikováno v:
Chemical Physics Letters. 212:665-670
A method is proposed for determining conformationally invariant fitted atom-centered charges. This method incorporates atomic polarizability effects into the charge fitting procedure. For the two systems investigated, glycol and a dipeptide model, it
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::debd9bdcb2fb923110ca19244a4bc771
https://doi.org/10.1016/0009-2614(93)85502-f
https://doi.org/10.1016/0009-2614(93)85502-f
Publikováno v:
The Journal of Physical Chemistry. 97:5040-5045
The reaction of HO 2 +formaldehyde is characterized at both the semiempirical and ab initio levels. It is shown that semiempirical methods do not furnish the information necessary to rationalize the kinetics of the formation of OOCH 2 OH. The mechani
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2c8f8612726ffafb7cce114e94cb5396
https://doi.org/10.1021/j100121a031
https://doi.org/10.1021/j100121a031
Publikováno v:
The Journal of Physical Chemistry. 97:641-646
Ab initio and semiempirical calculations are used to characterize the reaction of formaldehyde with model zeolite structures, ZOH, to form hydroxymethylated products, ZOCH 2 OH. Both single-site and two-site models are investigated. The calculations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::46115906caab8df6783e6518b1d5301a
https://doi.org/10.1021/j100105a018
https://doi.org/10.1021/j100105a018
Autor:
E. M. Evleth, J. J. Dannenberg
Publikováno v:
International Journal of Quantum Chemistry. 44:869-885
AM1 calculations for various intermolecular and internally hydrogen-bonding species are compared with experiment. The calculations generally provide a useful, but not perfect, means for modeling H-bonds. The average stabilization energy for 33 gas-ph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57cd51db8bde1b14a473cc3be79a34fb
https://doi.org/10.1002/qua.560440515
https://doi.org/10.1002/qua.560440515