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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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Vydáno v:J Chem Theory Comput
Hlavní autoři: Piserchia, Andrea, Banerjee, Shiladitya, Barone, Vincenzo
Médium: Artigo
Jazyk:Inglês
Vydáno: 2017
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On-line přístup: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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