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The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change
Much chemical insight ultimately comes down to finding out which fragment of a total system behaves like the total system, in terms of an energy profile. A simple example is that of the water dimer, where this system is regarded as held together by a hydrogen bond. The hydrogen bond consists of two...
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| Publicado no: | Theor Chem Acc |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer Berlin Heidelberg
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6979521/ https://ncbi.nlm.nih.gov/pubmed/32025197 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-017-2113-z |
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