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    • Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology 

      Wong, Kim F.; Sonnenberg, Jason L.; Paesani, Francesco; Yamamoto, Takeshi; Vaníček, Jiří; Zhang, Wei; Schlegel, H. Bernhard; Case, David A.; Cheatham, Thomas E. III; Miller, William H.; Voth, Gregory A. (Journal of Chemical Theory and Computation, 2010-08)
      The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high-level ab initio calculations along the reaction path and by using classical ...