Corneliu Buda, Ph.D.

Affiliations: 
2004 University of North Texas, Denton, TX, United States 
Area:
computational chemistry, inorganic, organometallic chemistry
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"Corneliu Buda"
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Thomas R. Cundari grad student 2004 University of North Texas
 (De novo prediction of the ground state structure of transition metal complexes.)
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Publications

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Gary JB, Buda C, Johnson MJA, et al. (2008) Accessing metal-carbide chemistry. A computational analysis of thermodynamic considerations Organometallics. 27: 814-826
Rosenfeld DC, Wolczanski PT, Barakat KA, et al. (2007) Synthesis and reactivity of [(silox)2Mo=NR]2Hg (R=tBu, tAmyl; silox=OSitBu3): unusual thermal stability and ready nucleophilic cleavage rationalized by electronic factors. Inorganic Chemistry. 46: 9715-35
Buda C, Kazi AB, Dinescu A, et al. (2005) Stability studies of transition-metal linkage isomers using quantum mechanical methods. Groups 11 and 12 transition metals. Journal of Chemical Information and Modeling. 45: 965-70
Rosenfeld DC, Wolczanski PT, Barakat KA, et al. (2005) 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg) controls reactivity while frontier orbitals permit a dimolybdenum pi-bond energy estimate. Journal of the American Chemical Society. 127: 8262-3
Sydora OL, Wolczanski PT, Lobkovsky EB, et al. (2005) Low-coordinate chromium siloxides: the "box" [Cr(mu-Cl)(mu-OSitBu3)]4, distorted trigonal [(tBu3SiO)3Cr][Na(benzene)] and [(tBu3SiO)3Cr][Na(dibenzo-18-c-6)], and trigonal (tBu3SiO)3Cr. Inorganic Chemistry. 44: 2606-18
Buda C, Flores A, Cundari TR. (2005) De novo prediction of the ground state structure of transition metal complexes using semiempirical and ab initio quantum mechanics. Coordination isomerism Journal of Coordination Chemistry. 58: 575-585
Buda C, Cundari TR. (2004) De novo prediction of ground state multiplicity and structural isomerism for transition metal complexes Journal of Molecular Structure: Theochem. 686: 137-145
Buda C, Burt SK, Cundari TR, et al. (2002) De novo structural prediction of transition metal complexes: application to technetium. Inorganic Chemistry. 41: 2060-9
Ball DM, Buda C, Gillespie AM, et al. (2002) Can semiempirical quantum mechanics be used to predict the spin state of transition metal complexes? An application of de novo prediction. Inorganic Chemistry. 41: 152-6
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