Výsledky vyhledávání - "Sor-Koon Goh"

On the structure and electron photodetachment spectra of Ga3P− and Ga3As−

Autor: Alain St-Amant, Sor Koon Goh, Dennis S. Marynick, Edet F. Archibong

Publikováno v: Chemical Physics Letters. 361:411-420

The main features of the Ga 3 P − photodetachment spectrum reported by Taylor, Asmis, Xu and Neumark [Chem. Phys. Lett. 297 (1998) 133] have been assigned. Ga 3 P − has a 2 B 2 ( C 2 v ) ground state. A near degeneracy is found between the 1 A 1

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4aee7676edc8790a28a932223a7ab511
https://doi.org/10.1016/s0009-2614(02)00902-8

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Electronic structure of AlP3 and AlP3−

Autor: Edet F. Archibong, Dennis S. Marynick, Sor Koon Goh

Publikováno v: Chemical Physics Letters. 361:214-218

Using density functional theory (B3LYP-DFT) and ab initio methods [MP2 and CCSD(T)] with the 6-311+G(2df) one particle basis set, two singlet states ( 1 A 1 -C 2 v and 1 A ′ -C s ) are found to be nearly degenerate and lower in energy by at least 0

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fb684d380b987330d08eaa48893d6857
https://doi.org/10.1016/s0009-2614(02)00901-6

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A comparative DFT-MP2 study of the Creutz–Taube ion and related systems

Autor: Dennis S. Marynick, Sor Koon Goh, Jon H. Hardesty

Publikováno v: Journal of Molecular Structure: THEOCHEM. 588:223-226

We report the first full geometry optimizations of the Creutz–Taube ion at the MP2 and gradient-corrected DFT levels of theory (B3LYP). The MP2-optimized geometry matches the experimentally observed structures much more closely than that obtained a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d5e0958ef1fada47bb1f6be03c616521
https://doi.org/10.1016/s0166-1280(02)00143-4

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Structure and Electron Detachment Energies of Al3P - and Al3P3

Autor: Dennis S. Marynick, Alain St-Amant, Edet F. Archibong, Sor Koon Goh

Publikováno v: The Journal of Physical Chemistry A. 106:5932-5937

An attempt is made to assign several of the peaks observed in the anion photodetachment photoelectron spectra of Al3P- and Al3P3- reported by Gomez, Taylor and Neumark [J. Phys. Chem. A 2001, 105, 6886]. For the Al3P/Al3P- system, equilibrium geometr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1efdaecfc08d1efdeac1fbf813098043
https://doi.org/10.1021/jp014669j

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The Carbonylation Reaction of CH3Co(CO)4: A Detailed Density Functional Study

Autor: Dennis S. Marynick, Sor Koon Goh and

Publikováno v: Organometallics. 21:2262-2267

The alkyl group migration reaction CH3Co(CO)4 → CH3(CO)Co(CO)3 and the carbonyl association reaction CH3(CO)Co(CO)3 + CO → CH3(CO)Co(CO)4 have been thoroughly investigated via density functional theory techniques. In the migratory insertion react

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0a31a83b6ab04cb450ab35bec78c99f1
https://doi.org/10.1021/om0200297

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Ionization energy reductions in small 2,5-dihydroxybenzoic acid-proline clusters

Autor: C. Mark Land, Gary R. Kinsel, Jon H. Hardesty, Richard Knochenmuss, Edet F. Archibong, Dennis S. Marynick, Sor-Koon Goh, Patrick D. Setz

Publikováno v: Journal of Mass Spectrometry. 37:1131-1140

The photoionization of (pro)(n)DHB (pro = proline, DHB = 2,5-dihydroxybenzoic acid, n = 0, 1, 2 or 4) clusters was studied both experimentally and computationally. Experimentally the (pro)(n)DHB clusters are generated in the gas phase by laser desorp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f91e193aefd4ffe836d7a0d6ecd2fed2
https://doi.org/10.1002/jms.374

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Ability of fullerenes to act as ?6 ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study

Autor: Dennis S. Marynick, Sor-Koon Goh

Publikováno v: Journal of Computational Chemistry. 22:1881-1886

High-quality DFT calculations are employed to estimate the arene exchange energies for reactions of general formula: For C60 and C70 complexes of Cr(CO)3, full geometry optimizations at the DFT level using moderately large basis sets were performed,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f49f7f0af48f849419c772dca1b869fd
https://doi.org/10.1002/jcc.1138

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Copper and Silver Complexes Containing Organic Azide Ligands: Syntheses, Structures, and Theoretical Investigation of [HB(3,5-(CF3)2Pz)3]CuNNN(1-Ad) and [HB(3,5-(CF3)2Pz)3]AgN(1-Ad)NN (Where Pz = Pyrazolyl and 1-Ad = 1-Adamantyl)

Autor: S. A. Polach, Sor-Koon Goh, Dias Hv, Archibong Ef, Dennis S. Marynick

Publikováno v: Inorganic Chemistry. 39:3894-3901

Treatment of [HB(3,5-(CF3)2Pz)3]Na(THF) with CF3SO3Cu followed by 1-azidoadamantane affords [HB(3,5-(CF3)2Pz)3]CuNNN(1-Ad) in 65% yield. The solid state structure shows that the copper atom is coordinated to the terminal nitrogen atom (NT) of the azi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::881a377a2a2c65464b8833a0c8c78edd
https://doi.org/10.1021/ic0004232

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A scalable divide-and-conquer algorithm combining coarse and fine-grain parallelization

Autor: Sor Koon Goh, Carlos P. Sosa, Alain St-Amant

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99:197-206

We describe an efficient algorithm for carrying out a “divide-and-conquer” fit of a molecule's electronic density on massively parallel computers. Near linear speedups are achieved with up to 48 processors on a Cray T3E, and our results indicate

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ae8700f0cabe93337e23533ee30b8130
https://doi.org/10.1007/s002140050324

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