Zobrazeno 1 - 8 of 8 pro vyhledávání: '"T. R. Cundari"'
1
Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS
Autor: K. Balogun, P. Chukwunenye, F. Anwar, A. Ganesan, Q. Adesope, D. Willadsen, S. Nemšák, T. R. Cundari, P. S. Bagus, F. D’Souza, J. A. Kelber
Publikováno v: The Journal of Chemical Physics. 157:104701
Interactions of N2 at oxide surfaces are important for understanding electrocatalytic nitrogen reduction reaction (NRR) mechanisms. Interactions of N2 at the polycrystalline vanadium oxide/vapor interface were monitored at room temperature and total
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4bdfbb6a90ac4c2f4270d24d6d28a243
https://doi.org/10.1063/5.0107678
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2
Can Semiempirical Quantum Mechanics Be Used To Predict the Spin State of Transition Metal Complexes? An Application of De Novo Prediction
Autor: T. R. Cundari, Corneliu Buda, David P. White, David M. Ball, Aaron M. Gillespie
Publikováno v: Inorganic Chemistry. 41:152-156
Spin states for technetium complexes are predicted using density functional theory (DFT; BP86/CSDZ* and ROHF/CSDZ*). The ability of semiempirical quantum mechanics (SEQM; extended Huckel, ZINDO/1, and PM3) to reproduce experimental and DFT-predicted
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5cf2b931e821677dc7f6446f9f689434
https://doi.org/10.1021/ic0108437
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6
Improved Modeling of Transition Metals, Applications to Catalysis and Technetium Chemistry
Autor: T. R. Cundari
There is considerable impetus for identification of aqueous OM catalysts as water is the ultimate ''green'' solvent. In collaboration with researchers at Ames Lab, we investigated effective fragment and Monte Carlo techniques for aqueous-phase hydrof
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::aab84f4258da764de5b67852230f6f76
https://doi.org/10.2172/833745
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