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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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Bibliografiset tiedot
Julkaisussa:J Chem Theory Comput
Päätekijät: Piserchia, Andrea, Banerjee, Shiladitya, Barone, Vincenzo
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: 2017
Aiheet:
Linkit: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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