Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Neil S. Ostlund"'
Publikováno v:
The Journal of Physical Chemistry A. 121:298-307
This paper presents a formal data publishing platform for computational chemistry using semantic web technologies. This platform encapsulates computational chemistry data from a variety of packages in an Extensible Markup Language (XML) file called C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b3f4fbebd4c41e5322e464c3d0a24a9
https://doi.org/10.1021/acs.jpca.6b10489
https://doi.org/10.1021/acs.jpca.6b10489
Publikováno v:
Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics ISBN: 9783319745817
Chemical Semantics, Inc. (CSI) is a new start-up devoted to bringing the Semantic Web to chemistry and biochemistry. The semantic web is referred to as Web 3.0 or alternatively the Web of Data or the Web of Meaning. It does not replace the existing W
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a6136a42dbc4d8b9fb1e7423c1b96249
https://doi.org/10.1007/978-3-319-74582-4_1
https://doi.org/10.1007/978-3-319-74582-4_1
Autor:
Attila Szabo, Neil S. Ostlund
Publikováno v:
International Journal of Quantum Chemistry. 12:389-395
A new expression for the correlation energy of closed-shell systems is presented. This correlation energy, obtained from the random phase approximation, is size consistent, invariant to unitary transformations of degenerate orbitals, and has the impo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e3f6b015213c77a77fe47c4065a173ff
https://doi.org/10.1002/qua.560120846
https://doi.org/10.1002/qua.560120846
Autor:
Neil S. Ostlund, D. L. Merrifield
Publikováno v:
International Journal of Quantum Chemistry. 12:245-250
A potential surface is presented for two interacting rigid-rotor hydrogen molecules. The calculations include correlation effects by perturbation theory. A ghost orbital treatment is used to minimize limitations in the basis set. Ten intermolecular d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bac9a9ac2c9bfae2a94804f47e14e921
https://doi.org/10.1002/qua.560120829
https://doi.org/10.1002/qua.560120829
Autor:
Neil S. Ostlund
Publikováno v:
International Journal of Quantum Chemistry. 16:15-38
Computer architecture is being driven by developments in the semiconductor industry. The market for mass-produced microprocessors in video games, personal computers, real-time control, etc., is leading to rapid advances in the complexity of circuitry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::240d1d716d9fbe6bc8af3000616fd715
https://doi.org/10.1002/qua.560160804
https://doi.org/10.1002/qua.560160804
Autor:
Neil S. Ostlund
Publikováno v:
Chemical Physics Letters. 34:419-422
The ab initio calculation of the electronic effects of non-adiabatic molecular collisions, using gaussian atomic orbitals, is considered. Simple analytical expressions for the many-center integrals, required for such calculations, are derived.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de60691279a7499683bb32a955e52114
https://doi.org/10.1016/0009-2614(75)85528-x
https://doi.org/10.1016/0009-2614(75)85528-x
Autor:
Robert A. Whiteside, Neil S. Ostlund
Publikováno v:
Annals of the New York Academy of Sciences. 439:195-208
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e98b2222311c4699290995f12d34283e
https://doi.org/10.1111/j.1749-6632.1985.tb25797.x
https://doi.org/10.1111/j.1749-6632.1985.tb25797.x
Autor:
Attila Szabo, Neil S. Ostlund
Publikováno v:
The Journal of Chemical Physics. 67:4351-4360
A new expression for the correlation energy within the random phase approximation (RPA) is presented. It has the following properties: it is (1) size consistent, (2) invariant to unitary transformations of degenerate orbitals, (3) correct to second o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c77d9a6c93b784e8270a51fa280e1ed1
https://doi.org/10.1063/1.434580
https://doi.org/10.1063/1.434580
Autor:
M. Fillmore Bowen, Neil S. Ostlund
Publikováno v:
Theoretica Chimica Acta. 40:175-188
The calculation of correlation energies for polyatomic molecules is discussed. Four second-order perturbation expressions are considered; only the simplest, a Rayleigh-Schroedinger expansion with the Moller-Plesset partitioning of the Hamiltonian is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::147cd2726d9ab267061c913638e4b733
https://doi.org/10.1007/bf01135887
https://doi.org/10.1007/bf01135887
Autor:
Neil S. Ostlund
Publikováno v:
Computer Physics Communications. 37:109-117
Current technological trends suggest that the high performance scientific machines of the future are very likely to consist of a large number (greater than 1024) of processors connected and communicating with each other in some as yet undetermined ma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::77de7894567c897080fd202a91c1b33a
https://doi.org/10.1016/0010-4655(85)90142-0
https://doi.org/10.1016/0010-4655(85)90142-0