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• W2129125712 endingPage "10449" @default.
• W2129125712 startingPage "10449" @default.
• W2129125712 abstract "We report here for the first time a multi-scale study on the concept of spin-crossover compounds, which integrates improved density functionals, a polarizable force field and hybrid QM/MM calculations. This multi-scale setup is applied to the temperature dependence of spin states of a Fe(II) compound with trispyrazolylborate ligands that exhibits spin-crossover. Our study shows a transition temperature of around 290 K, which is in perfect agreement with experimental results. Moreover, based on our data we provide the origin of why spin transition occurs in this iron-compound: it results directly from spin-state changes in the iron-compound that lead to more favourable electrostatic interactions for the high-spin state." @default.
• W2129125712 created "2016-06-24" @default.
• W2129125712 creator A5035251076 @default.
• W2129125712 creator A5051465026 @default.
• W2129125712 creator A5079576086 @default.
• W2129125712 date "2011-01-01" @default.
• W2129125712 modified "2023-09-24" @default.
• W2129125712 title "A multi-scale approach to spin crossover in Fe(ii) compounds" @default.
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• W2129125712 cites W1970000657 @default.
• W2129125712 cites W1973404325 @default.
• W2129125712 cites W1977056916 @default.
• W2129125712 cites W1978204404 @default.
• W2129125712 cites W1981368803 @default.
• W2129125712 cites W1981875114 @default.
• W2129125712 cites W1983229701 @default.
• W2129125712 cites W1984672123 @default.
• W2129125712 cites W1987813467 @default.
• W2129125712 cites W1997455420 @default.
• W2129125712 cites W1999973984 @default.
• W2129125712 cites W2000625356 @default.
• W2129125712 cites W2004305475 @default.
• W2129125712 cites W2005959967 @default.
• W2129125712 cites W2006291250 @default.
• W2129125712 cites W2008008884 @default.
• W2129125712 cites W2010749749 @default.
• W2129125712 cites W2011089736 @default.
• W2129125712 cites W2020698361 @default.
• W2129125712 cites W2021428178 @default.
• W2129125712 cites W2026055663 @default.
• W2129125712 cites W2028572274 @default.
• W2129125712 cites W2032719166 @default.
• W2129125712 cites W2033211982 @default.
• W2129125712 cites W2033467534 @default.
• W2129125712 cites W2038541327 @default.
• W2129125712 cites W2045557468 @default.
• W2129125712 cites W2047216667 @default.
• W2129125712 cites W2049823556 @default.
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• W2129125712 cites W2079852306 @default.
• W2129125712 cites W2079935930 @default.
• W2129125712 cites W2080462831 @default.
• W2129125712 cites W2087710991 @default.
• W2129125712 cites W2098104971 @default.
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• W2129125712 cites W2101773487 @default.
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• W2129125712 doi "https://doi.org/10.1039/c1cp20646j" @default.
• W2129125712 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21505661" @default.
• W2129125712 hasPublicationYear "2011" @default.
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