FG Theoretische Chemie

Publications 12 Items

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PreviewIssue DateTitleAuthor(s)Editor(s)
gohr_sebastian.pdf.jpg2018Fully relativistic calculations of EPR and paramagnetic NMR parameters for heavy atom compoundsGohr, Sebastian-
c5sm01860a.pdf.jpg2016Coarse-grained treatment of the self-assembly of colloids suspended in a nematic host phasePüschel-Schlotthauer, Sergej; Stieger, Tillmann; Melle, Michael; Mazza, Marco G.; Schoen, Martin-
c5cc08265j.pdf.jpg2016Synthesis, structure and bonding of hexaphenyl thorium(IV): observation of a non-octahedral structurePedrick, Elizabeth A.; Hrobárik, Peter; Seaman, Lani A.; Wu, Guang; Hayton, Trevor W.-
c5dt04760a.pdf.jpg2016Characterization of the [3Fe-4S](0/1+) cluster from the D14C variant of Pyrococcus furiosus ferredoxin via combined NRVS and DFT analysesLauterbach, Lars; Gee, Leland B.; Pelmenschikov, Vladimir; Jenney, Francis E., Jr.; Kamali, Saeed; Yoda, Yoshitaka; Adams, Michael W. W.; Cramer, Stephen P.-
c6cp06129j.pdf.jpg2016Giant spin-orbit effects on H-1 and C-13 NMR shifts for uranium(VI) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictionsGreif, Anja H.; Hrobárik, Peter; Autschbach, Jochen; Kaupp, Martin-
c6cp00990e.pdf.jpg2016New approaches for the calibration of exchange-energy densities in local hybrid functionalsMaier, Toni M.; Haasler, Matthias; Arbuznikov, Alexey V.; Kaupp, Martin-
pueschel-schlotthauer_sergej.pdf.jpg2017The impact of substrate curvature on the self-assembly of liquid crystalsPüschel-Schlotthauer, Sergej-
theilacker_kolja.pdf.jpg2016Quantum chemical studies of transition-metal complexes and aqueous solvent effectsTheilacker, Kolja-
stieger_tillmann.pdf.jpg2016Nonlinear nonequilibrium dynamics in a nematic liquid crystalStieger, Tillmann-
maier_toni.pdf.jpg2016Development of local hybrid functionals for time-dependent density functional theoryMaier, Toni Mike-
c1cp21772k.pdf.jpg2011Computational and spectroscopic studies of organic mixed-valence compounds: where is the charge?Kaupp, Martin; Renz, Manuel; Parthey, Matthias; Stolte, Matthias; Würthner, Frank; Lambert, Christoph-
c1cp21452g.pdf.jpg2011Cluster or periodic, static or dynamic-the challenge of calculating the g tensor of the solid-state glycine radicalPauwels, Ewald; Asher, James; Kaupp, Martin; Waroquier, Michel-
Collection's Items (Sorted by Submit Date in Descending order): 1 to 12 of 12