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A Convenient DFT-Based Strategy for Predicting Transition T..:
Jett T. Janetzki (8922380)
;
F. Zahra M. Zahir (11407679)
;
Robert W. Gable (2179814)
...
https://figshare.com/articles/dataset/A_Convenient_DFT-Based_Strategy_for_Predicting_Transition_Temperatures_of_Valence_Tautomeric_Molecular_Switches/16586849. , 2021
Link:
https://doi.org/10.1021/acs.inorgchem.1c02273.s002
RT Journal T1
A Convenient DFT-Based Strategy for Predicting Transition Temperatures of Valence Tautomeric Molecular Switches
UL https://suche.suub.uni-bremen.de/peid=base-ftsmithonian:oai:figshare.com:article_16586849&Exemplar=1&LAN=DE A1 Jett T. Janetzki (8922380) A1 F. Zahra M. Zahir (11407679) A1 Robert W. Gable (2179814) A1 Wasinee Phonsri (8523729) A1 Keith S. Murray (1497661) A1 Lars Goerigk (1366260) A1 Colette Boskovic (1952302) YR 2021 K1 Biophysics K1 Biochemistry K1 Medicine K1 Molecular Biology K1 Biotechnology K1 Cancer K1 Computational Biology K1 Biological Sciences not elsewhere classified K1 Chemical Sciences not elsewhere classified K1 Information Systems not elsewhere classified K1 switchable molecular materials K1 model affords accurate K1 detailed orbital analysis K1 valence tautomeric complexes K1 excellent energy match K1 diimine ligand tunes K1 corresponding diimine ligand K1 4 ′- dimethoxy K1 sup >•–</ sup K1 predicting transition temperatures K1 l )] complexes K1 2 </ sub K1 dioxolene complexes K1 l )] K1 excellent correlation K1 transition temperature K1 value primarily K1 useful would K1 two tautomers K1 thoroughly benchmarked K1 tert </ K1 study lays K1 spin co K1 silico </ K1 newly reported K1 equal amounts K1 environmental benefits K1 di -< K1 considerable advance K1 calculated spin K1 based strategy K1 average error K1 associated time K1 also predict K1 accurately predicting K1 >< sub K1 >- butyldioxolene K1 7 % JF https://figshare.com/articles/dataset/A_Convenient_DFT-Based_Strategy_for_Predicting_Transition_Temperatures_of_Valence_Tautomeric_Molecular_Switches/16586849 LK http://dx.doi.org/https://doi.org/10.1021/acs.inorgchem.1c02273.s002 DO https://doi.org/10.1021/acs.inorgchem.1c02273.s002 SF ELIB - SuUB Bremen
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