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1 Ergebnisse
1
From Enhanced Sampling to Reaction Profiles:
Enrico Trizio (11373919)
;
Michele Parrinello (240049)
https://figshare.com/articles/journal_contribution/From_Enhanced_Sampling_to_Reaction_Profiles/16556377. , 2021
Link:
https://doi.org/10.1021/acs.jpclett.1c02317.s001
RT Journal T1
From Enhanced Sampling to Reaction Profiles
UL https://suche.suub.uni-bremen.de/peid=base-ftsmithonian:oai:figshare.com:article_16556377&Exemplar=1&LAN=DE A1 Enrico Trizio (11373919) A1 Michele Parrinello (240049) YR 2021 K1 Biophysics K1 Infectious Diseases K1 Virology K1 Space Science K1 Environmental Sciences not elsewhere classified K1 Biological Sciences not elsewhere classified K1 Mathematical Sciences not elsewhere classified K1 Chemical Sciences not elsewhere classified K1 Physical Sciences not elsewhere classified K1 Information Systems not elsewhere classified K1 often allow reducing K1 multistep chemical processes K1 previous discrimination approaches K1 different metastable basins K1 efficient collective variables K1 projected data follows K1 previous approaches K1 different basins K1 collective variables K1 efficient sampling K1 state systems K1 reaction profiles K1 reaction free K1 preassigned distribution K1 neural network K1 multibasin scenario K1 latter case K1 first collect K1 first check K1 enhanced sampling K1 energy profile K1 dimensional manifold K1 computational efficiency K1 clear representation JF https://figshare.com/articles/journal_contribution/From_Enhanced_Sampling_to_Reaction_Profiles/16556377 LK http://dx.doi.org/https://doi.org/10.1021/acs.jpclett.1c02317.s001 DO https://doi.org/10.1021/acs.jpclett.1c02317.s001 SF ELIB - SuUB Bremen
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