Search Results - "Koerner, John B"

Theoretical Study of the Acetylene Trimerization with CpCo by Hardesty, Jon H, Koerner, John B, Albright, Thomas A, Lee, Gab-Yong

“…A theoretical investigation of the mechanism of the CpCoL2 (L = CO, PR3, olefin) catalyzed acetylene cyclotrimerization reaction has been carried out at the ab…”
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Interactions of the Rubredoxin Redox Site Analogue [Fe(SCH3)4]2- with Water:  An Ab Initio Quantum Chemistry Study by Koerner, John B, Ichiye, Toshiko

“…Water has been found to interact with the redox site of rubredoxin by molecular dynamics simulations, resonance Raman spectroscopy, and X-ray crystallographic…”
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Preparation, properties, and bonding analysis of tantalum(II) .eta.6-arene complexes by Wexler, Pamela A, Wigley, David E, Koerner, John B, Albright, Thomas A

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Ab Initio Quantum Mechanical Study of Metal Substitution in Analogues of Rubredoxin:  Implications for Redox Potential Control by Beck, Brian W, Koerner, John B, Ichiye, Toshiko

“…Substitution of different metals into the redox sites of metalloproteins is a means of studying the structure of the native protein and of varying the redox…”
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Conformational Dependence of the Electronic Properties of [Fe(SCH3)4]-,2 by Koerner, John B., Ichiye, Toshiko

“…The electronic properties of [Fe(SCH3)4]-,2-, a model for the iron−sulfur site in rubredoxin, and the conformational dependence of these properties were…”
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