Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Michael D. Beachy"'
Publikováno v:
The Journal of Chemical Physics. 112:10131-10141
Novel improvements of the pseudospectral method for assembling the Coulomb operator are discussed. These improvements consist of a fast atom centered multipole method and a variation of the Head–Gordan J-engine analytic integral evaluation. The det
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::22f83a65baf6d6f793960282880edbc8
https://doi.org/10.1063/1.481704
https://doi.org/10.1063/1.481704
Autor:
Michael D. Beachy, Yixiang Cao, Barry D. Dunietz, Stephen J. Lippard,‡ and, Richard A. Friesner, Douglas A. Whittington
Publikováno v:
Journal of the American Chemical Society. 122:2828-2839
Ab initio DFT quantum chemical methods are applied to study intermediates in the catalytic cycle of soluble methane monooxygenase hydroxylase (MMOH), a dinuclear iron-containing enzyme that converts methane and dioxygen selectively to methanol and wa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e79783d89ca9cf75242fbdfb00b86b8f
https://doi.org/10.1021/ja9920967
https://doi.org/10.1021/ja9920967
Autor:
Tony Hascall, and Richard A. Friesner, Gerard Parkin, Michael D. Beachy, Vincent J. Murphy, Daniel Rabinovich
Publikováno v:
Journal of the American Chemical Society. 121:11402-11417
Experimental observations, together with a theoretical analysis, indicate that the energetics of the oxidative addition of H2 to the six-coordinate molybdenum and tungsten complexes trans-M(PMe3)4X2 (M = Mo, W; X = F, Cl, Br, I) depend very strongly
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7211cffb18535ca52e704ace5c6d830c
https://doi.org/10.1021/ja9920009
https://doi.org/10.1021/ja9920009
Autor:
W. Thomas Pollard, Murco N. Ringnalda, and Barry D. Dunietz, Michael D. Beachy, Robert B. Murphy, Yixiang Cao, Richard A. Friesner
Publikováno v:
The Journal of Physical Chemistry A. 103:1913-1928
We discuss computational methods for carrying out correlated ab initio electronic structure calculations for large systems. The focus is on two types of methods: density functional theory (DFT) and localized orbital methods such as local MP2 (LMP2) a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb4ef465a07309b7f75c32b1a31193dc
https://doi.org/10.1021/jp9825157
https://doi.org/10.1021/jp9825157
Publikováno v:
Journal of Computational Chemistry. 19:1017-1029
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2b68a155c393d10609688b2464e4bc08
https://doi.org/10.1002/(sici)1096-987x(19980715)19:9<1017::aid-jcc3>3.0.co
https://doi.org/10.1002/(sici)1096-987x(19980715)19:9<1017::aid-jcc3>3.0.co
Publikováno v:
Journal of Computational Chemistry. 19:1030-1038
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aaf73d744aa61a5e5c46ac7c172d3d26
https://doi.org/10.1002/(sici)1096-987x(19980715)19:9<1030::aid-jcc4>3.0.co
https://doi.org/10.1002/(sici)1096-987x(19980715)19:9<1030::aid-jcc4>3.0.co
Publikováno v:
Journal of the American Chemical Society. 119:5908-5920
Correlated ab initio calculations have been carried out with a parallel version of the PSGVB electronic structure code to obtain relative energetics of a number of conformations of the alanine tetrapeptide. The highest level of theory utilized, local
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::02c92c446a632745218f4f44dacb671a
https://doi.org/10.1021/ja962310g
https://doi.org/10.1021/ja962310g
Publikováno v:
The Journal of Chemical Physics. 105:5472-5484
We present a new algorithm for performing ab initio solution phase geometry optimizations. The procedure is based on the self consistent‐reaction‐field method developed in our laboratory which combines electronic structure calculations with a fin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6e776044620eb01763a6f2596dfc4e90
https://doi.org/10.1063/1.472388
https://doi.org/10.1063/1.472388
Publikováno v:
The Journal of Chemical Physics. 103:1481-1490
We have developed an algorithm based upon pseudospectral ab initio electronic structure methods for evaluating correlation energies via the localized Mo/ller–Plesset methodology of Pulay and Saebo. Even for small molecules (∼20 atoms) CPU times a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::705a4fd235cd98f20fd60c6dfc7b7575
https://doi.org/10.1063/1.469769
https://doi.org/10.1063/1.469769
Autor:
Robert E. Cohen, Christopher C. Cummins, Michael D. Beachy, Michael G. Vale, Richard R. Schrock, V. Sankaran
Publikováno v:
Chemistry of Materials. 3:1153-1163
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a935aeb25e32a64e0e38a41707b955f
https://doi.org/10.1021/cm00018a036
https://doi.org/10.1021/cm00018a036