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ABSTRACT:
SUBMITTER: Piserchia A
PROVIDER: S-EPMC5889103 | biostudies-literature | 2017 Dec
REPOSITORIES: biostudies-literature
Piserchia Andrea A Banerjee Shiladitya S Barone Vincenzo V
Journal of chemical theory and computation 20171113 12
A new and more general approach to diffusion problems with the inclusion of reactivity among different coupled diffusional states is rationalized and presented. The integration of our previous developments in such a field [Phys. Chem. Chem. Phys., 2015, 17, 17362-17374; J. Chem. Theory Comput., 2016, 12, 3482-3490] are implemented in a software package tool allowing the generic user to set up and run diffusional calculations with very low efforts. We show the applicability of the whole framework ...[more]