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Quantitative Computational Thermochemistry of Transition Metal Species
This article discusses quantitative computational thermochemistry of transition metal species. The correlation consistent Composite Approach (ccCA), which has been shown to achieve chemical accuracy (±1 kcal mol⁻¹) for a large benchmark set of main group and s-block metal compounds, is used to compute enthalpies of formation for a set of 17 3d transition metal species.
Date:
May 15, 2007
Creator:
DeYonker, Nathan J.; Peterson, Kirk A.; Steyl, Gideon; Wilson, Angela K. & Cundari, Thomas R., 1964-
System:
The UNT Digital Library
Theoretical STM signatures and transport properties of native defects in carbon nanotubes
Article on theoretical STM signatures and transport properties of native defects in carbon nanotubes.
Date:
May 15, 2000
Creator:
Orlikowski, Daniel; Buongiorno Nardelli, Marco; Bernholc, Jerry & Roland, Christopher
System:
The UNT Digital Library