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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/journal_contribution/A_Convenient_DFT-Based_Strategy_for_Predicting_Transition_Temperatures_of_Valence_Tautomeric_Molecular_Switches/16586846. , 2021

Link: https://doi.org/10.1021/acs.inorgchem.1c02273.s001

RT Journal
T1 <Title>A Convenient DFT-Based Strategy for Predicting Transition Temperatures of Valence Tautomeric Molecular Switches</Title>

UL https://suche.suub.uni-bremen.de/peid=base-ftsmithonian:oai:figshare.com:article_16586846&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/journal_contribution/A_Convenient_DFT-Based_Strategy_for_Predicting_Transition_Temperatures_of_Valence_Tautomeric_Molecular_Switches/16586846
LK http://dx.doi.org/https://doi.org/10.1021/acs.inorgchem.1c02273.s001
DO https://doi.org/10.1021/acs.inorgchem.1c02273.s001
SF ELIB - SuUB Bremen

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