Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Da-hong Lu"'
Autor:
Donald G. Truhlar, Da hong Lu
Publikováno v:
The Journal of Chemical Physics. 99:2723-2738
Projection operator techniques for enforcing bond‐distance and bond‐angle constraints in reaction‐path dynamics calculations are presented. These techniques provide a systematic method for carrying out reduced‐dimensionality calculations in g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1952f6855243d4b6c2fff995a12e5a98
https://doi.org/10.1063/1.465181
https://doi.org/10.1063/1.465181
Publikováno v:
Journal of the American Chemical Society. 115:7806-7817
We have calculated the kinetic isotope effect of the reaction CF{sub 3} + CD{sub 3}H by a semiclassical method that gives insight into tunneling paths for hydrogen atom transfer. In particular, tunneling is treated by a new optimized multidimensional
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::895d346050adda6c312d21e611139904
https://doi.org/10.1021/ja00070a029
https://doi.org/10.1021/ja00070a029
Autor:
Gillian C. Lynch, Gene C. Hancock, Yi Ping Liu, Alan D. Isaacson, Rozeanne Steckler, Tomi Joseph, Bruce C. Garrett, Vasilios S. Melissas, Àngels González-Lafont, Da hong Lu, Thanh N. Truong, James J.P. Stewart, Donald G. Truhlar, Sachchida N. Rai
Publikováno v:
Computer Physics Communications. 75:143-159
We present a computer program, MORATE (Molecular Orbital RATE calculations), for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The potentia
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d5a685c693790308c1992a6d5bd671b
https://doi.org/10.1016/0010-4655(93)90172-9
https://doi.org/10.1016/0010-4655(93)90172-9
Autor:
Gillian C. Lynch, Thanh N. Truong, Yi Ping Liu, Bruce C. Garrett, Da hong Lu, Donald G. Truhlar
Publikováno v:
Journal of the American Chemical Society. 115:2408-2415
The primary kinetic isotope effect for the sigmatropic rearrangement reaction of cis-1,3-pentadiene is studied by the direct dynamics method. The calculations are carried out with the computer code MORATE, which combines the semiempirical molecular o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2ce1840858071c5f98b31eaee0d1d78a
https://doi.org/10.1021/ja00059a041
https://doi.org/10.1021/ja00059a041
Publikováno v:
The Journal of Chemical Physics. 97:6369-6383
We present calculations of the rate constants and secondary kinetic isotope effects for the gas‐phase SN2 reaction Cl−(H2O)+CH3Cl based on a new chloride–water potential‐energy function that has been specifically converged for heavy‐water i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f061212a2865c09ae48b2f59ff06bf5
https://doi.org/10.1063/1.463698
https://doi.org/10.1063/1.463698
Autor:
Alan D. Isaacson, Rozeanne Steckler, Gene C. Hancock, Vasilios S. Melissas, Da hong Lu, Donald G. Truhlar, Tomi Joseph, Bruce C. Garrett, Sachchida N. Rai, Yi Ping Liu, Gillian C. Lynch, Thanh N. Truong, Jack G. Lauderdale
Publikováno v:
Computer Physics Communications. 71:235-262
POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program Library in 1987, and version 4.0.1 was submitted in 1992.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c5084d341672264562f108c1683ce26c
https://doi.org/10.1016/0010-4655(92)90012-n
https://doi.org/10.1016/0010-4655(92)90012-n
Publikováno v:
Journal of Computational Chemistry. 12:376-384
A new approach is presented for performing geometry optimization for stationary points on potential energy hypersurfaces with equality constrainst on the internal coordinates of a polyatomic system. The working equations are the same as for unconstra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::88e41968cdf9c1003e5ea91e672d8127
https://doi.org/10.1002/jcc.540120311
https://doi.org/10.1002/jcc.540120311
Publikováno v:
Journal of Cluster Science. 1:335-354
Classical trajectory simulations are used to study the intramolecular dynamics of isolated CF3H and the CF3H(H2O)3 cluster, by either exciting the CH stretch local mode to then=6 level or by adding an equivalent amount of energy to an OH stretch norm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3f937f4cbdc9a2e9f421646762c9a435
https://doi.org/10.1007/bf01032277
https://doi.org/10.1007/bf01032277
Publikováno v:
Journal of the American Chemical Society. 112:6206-6214
Variational Transition state theory calculations with semiclassical transmission coefficients have been carried out for a prototype case of α-deuterium secondary kinetic isotope effects (KIEs) in a reaction involving the transformation of an sp 3 ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bdca7a50125d74ac4f4e73327615d90b
https://doi.org/10.1021/ja00173a007
https://doi.org/10.1021/ja00173a007
Autor:
Bruce C. Garrett, James J.P. Stewart, Vasilios S. Melissas, Da hong Lu, Donald G. Truhlar, Gillian C. Lynch, Rozeanne Steckler, Wei-Ping Hu, Yi Ping Liu, Alan D. Isaacson, Ivan Rossi
Publikováno v:
Computer Physics Communications. 88:344-346
MORATE (Molecular Orbital RATE calculations) is a computer program for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The dynamical methods
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb904a669edfd9e75fb0d562856ff031
https://doi.org/10.1016/0010-4655(95)00038-h
https://doi.org/10.1016/0010-4655(95)00038-h