Ab initio description of molecular interactions and substituent effects

CoordinatorWalter, Michael
Grant period2015-11-01 - 2017-10-31
Funding bodyNIC
IdentifierG:(DE-Juel1)hfr08_20151101

Ab initio description of molecular interactions on support and substituent effects in spiropyranes   Ab initio description of interaction between lignin and carbon nanotubes

Note: JSC computation time grant
 

Recent Publications

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Substituent Correlations Characterized by Hammett Constants in the Spiropyran–Merocyanine Transition
The journal of physical chemistry <Washington, DC> / A 121(13), 2683 - 2687 () [10.1021/acs.jpca.7b01248] BibTeX | EndNote: XML, Text | RIS

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Spectroscopic signatures of triplet states in acenes
Journal of physics / B 50(15), 154007 - () [10.1088/1361-6455/aa7d2c] BibTeX | EndNote: XML, Text | RIS

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Offset-corrected Δ-Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in molecules and solids
Physical review / B 94(4), 041112 () [10.1103/PhysRevB.94.041112] BibTeX | EndNote: XML, Text | RIS

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 Datensatz erzeugt am 2016-09-21, letzte Änderung am 2018-11-19



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