89 citations · 243 across the 7 of their papers we have counts for
7 papers
Charge delocalization and hyperpolarizability in ionic liquids
C. D. Rodriguez-Fernandez L. M. Varela, C. Schroder, E. Lopez Lago
In this work the role that charge delocalization plays in the non-linear optical response of ionic liquids is evaluated. The first hyperpolarizability for the non-linear process of…
Non-additive electronic polarizabilities of ionic liquids: Charge delocalization effects
C. D. Rodriguez-Fernandez, E. Lopez Lago, C. Schroder +1
Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculati…
Effect of a Tertiary Butyl Group on Polar Solvation Dynamics in Aqueous Solution: A Computational Approach
Esther Heid, Christian Schröder
The current computational study investigates the changes in solvation dynamics of water when introducing hydrophobic side chains to the molecular probe N-methyl-6-oxyquinolinium be…
Computational solvation dynamics of oxyquinolinium betaine linked to trehalose
Esther Heid, Christian Schröder
Studying the changed water dynamics in the hydration layers of biomolecules is an important step towards fuller understanding of their function and mechanisms, but has shown to be…
The small impact of various partial charge distributions in ground and excited state on the computational Stokes shift of 1-methyl-6-oxyquinolinium betaine in diverse water models
Esther Heid, Sophia Harringer, Christian Schröder
The influence of the partial charge distribution obtained from quantum mechanics of the solute 1-methyl-6-oxyquinolinium betaine in the ground- and first excited state on the time-…
Metamagnetic phase transition of the antiferromagnetic Heisenberg icosahedron
Christian Schröder, Heinz-Jürgen Schmidt, Jürgen Schnack +1
The observation of hysteresis effects in single molecule magnets like Mn-acetate has initiated ideas of future applications in storage technology. The appearance of a hyster…