Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water.

Takahashi, Hideaki

Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water. [electronic resource] - The Journal of chemical physics Feb 2007 - 084508 p. digital

Publication Type: Journal Article

0021-9606

10.1063/1.2566834 doi