Publications [#234980] of Weitao Yang

Journal Articles
  1. Hori, T; Takahashi, H; Nakano, M; Nitta, T; Yang, W, A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution, Chemical Physics Letters, vol. 419 no. 1-3 (2006), pp. 240-244 [doi] .

    The solvation free energies for acetic acids in the anti/syn conformations in water solution have been computed by the novel QM/MM approach combined with the theory of energy representation (QM/MM-ER). To examine the accuracy of the methodology, we have compared the results with those given by experiments and other theoretical calculations. The solvation free energies computed by the QM/MM-ER approach are in reasonable agreement with corresponding experimental values. The free energy difference between the anti and syn conformers also agrees well with the results of AM1/TIP3P or RISM-SCF calculations. © 2005 Elsevier B.V. All rights reserved.