Fachgebiet Theoretische Chemie
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6 Submissions in this community.

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The impact of substrate curvature on the self-assembly of liquid crystals

Püschel-Schlotthauer, Sergej (2017)

The interplay of anisotropic molecular interactions, nonlinearities of the orientational field, and long-range orientational correlations make the physics of liquid crystals both challenging and fa...

Quantum chemical studies of transition-metal complexes and aqueous solvent effects

Theilacker, Kolja (2016)

Thanks to the rapid development in the area of computer hardware, and appreciable advances in algorithms and theoretical chemistry methods, quantum chemical calculations have become a crucial tool ...

Nonlinear nonequilibrium dynamics in a nematic liquid crystal

Stieger, Tillmann (2016)

Liquid crystals are elongated molecules with a rich and surprising phase behavior. Nonequilibrium conditions open a myriad possibilities of manipulating matter, and reach collective states not acce...

Development of local hybrid functionals for time-dependent density functional theory

Maier, Toni Mike (2016)

The present work is concerned with the advancement of the relatively recent class of local hybrid functionals. The first part of the work addresses the conjunction of local hybrid functionals with ...

Computational and spectroscopic studies of organic mixed-valence compounds: where is the charge?

Kaupp, Martin; Renz, Manuel; Parthey, Matthias; Stolte, Matthias; Würthner, Frank; Lambert, Christoph (2011)

This article discusses recent progress by a combination of spectroscopy and quantum-chemical calculations in classifying and characterizing organic mixed-valence systems in terms of their localized...

Cluster or periodic, static or dynamic-the challenge of calculating the g tensor of the solid-state glycine radical

Pauwels, Ewald; Asher, James; Kaupp, Martin; Waroquier, Michel (2011)

The calculation of the g tensor of the main +NH3–˙CH–COO− radiation-induced radical in solid-state α-glycine presents a real challenge to computational methods. Density functional calculations of t...