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General Approach to Coupled Reactive Smoluchowski Equations: Integration and Application of DVR and Generalized Coordinate Methods to Diffusive Problems

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 field [Phys. Chem. Chem. Phys., 2015, 17, 17362-17374; J. Chem. Theory Comput., 2016,...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Piserchia, Andrea, Banerjee, Shiladitya, Barone, Vincenzo
Formato: Artigo
Idioma:Inglês
Publicado em: 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5889103/
https://ncbi.nlm.nih.gov/pubmed/29091430
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00685
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