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1 Ergebnisse
1
Quantifying Fluctuations of Average Solvent Environments fo..:
Cristina E. González-Espinoza (11972997)
;
Christopher A. Rumble (4810836)
;
Daniel Borgis (1321449)
.
https://figshare.com/articles/journal_contribution/Quantifying_Fluctuations_of_Average_Solvent_Environments_for_Embedding_Calculations/18722133. , 2022
Link:
https://doi.org/10.1021/acs.jctc.1c01108.s001
RT Journal T1
Quantifying Fluctuations of Average Solvent Environments for Embedding Calculations
UL https://suche.suub.uni-bremen.de/peid=base-ftsmithonian:oai:figshare.com:article_18722133&Exemplar=1&LAN=DE A1 Cristina E. González-Espinoza (11972997) A1 Christopher A. Rumble (4810836) A1 Daniel Borgis (1321449) A1 Tomasz A. Wesolowski (1540336) YR 2022 K1 Biophysics K1 Biochemistry K1 Medicine K1 Genetics K1 Ecology K1 Sociology K1 Plant Biology K1 Computational Biology K1 Space Science K1 Biological Sciences not elsewhere classified K1 Chemical Sciences not elsewhere classified K1 Physical Sciences not elsewhere classified K1 thorough numerical analysis K1 single calculation using K1 reasonably good representation K1 quantum confinement effects K1 normally distributed environments K1 constructed average environment K1 average environment constructed K1 construct average environments K1 electrostatic potential experienced K1 evaluated using frozen K1 average solvent environment K1 average solvent environments K1 average environment density K1 rigid acetone solute K1 embedded solute calculations K1 solvent environment K1 solvent environments K1 average description K1 embedding potential K1 solute ' K1 solvent systems K1 solvent configurations K1 work explores K1 two ways K1 theoretical treatments K1 system obtained K1 spce water K1 solvatochromic shift K1 shift due K1 results demonstrate K1 provide guidance K1 proposed method K1 methods used K1 future comparisons K1 first excitation K1 experimental measurements K1 embedding theory K1 embedding calculations JF https://figshare.com/articles/journal_contribution/Quantifying_Fluctuations_of_Average_Solvent_Environments_for_Embedding_Calculations/18722133 LK http://dx.doi.org/https://doi.org/10.1021/acs.jctc.1c01108.s001 DO https://doi.org/10.1021/acs.jctc.1c01108.s001 SF ELIB - SuUB Bremen
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