Computational Methods in Organometallic Catalysis. Yu Lan

Computational Methods in Organometallic Catalysis - Yu Lan


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      45 45 Zhao, Y. and Truhlar, D.G. (2006). A new local density functional for main‐group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. Journal of Chemical Physics 125: 194101–194118.

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      55 55 Zhao, Y. and Truhlar, D.G. (2008). The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06‐class functionals and 12 other functionals. Theoretical Chemistry Accounts 120: 215–241.

      56 56 Zhao, Y. and Truhlar, D.G. (2006). Comparative DFT study of van der Waals complexes: rare‐gas dimers, alkaline‐earth dimers, zinc dimer, and zinc‐rare‐gas dimers. Journal of Physical Chemistry 110: 5121–5129.

      57 57 Zhao, Y. and Truhlar, D.G. (2006). Density functional for spectroscopy: no long‐range self‐interaction error, good performance for Rydberg and charge‐transfer states, and better performance on average than B3LYP


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