Kurt V. Mikkelsen

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We investigate the effect of including a dynamic reaction field at the lowest possible ab inito wave function level of theory, namely the Hartree-Fock (HF) self-consistent field level within the polarizable embedding (PE) formalism. We formulate HF based PE within the linear response theory picture leading to the PE-random-phase approximation (PE-RPA) and(More)
A recently developed method to calculate singlet and triplet gauge-origin᎐independent magnetic properties of solvated molecules is applied to the study of those parameters that determine an observed nuclear magnetic resonance signal: the magnetizability, the nuclear shieldings, and the indirect spin᎐spin coupling constants. The solvent is represented by a(More)
  • Henriette Lissau, Riccardo Frisenda, Stine T. Olsen, Martyn Jevric, Christian R. Parker, Anders Kadziola +4 others
  • 2015
The ability of molecules to change colour on account of changes in solvent polarity is known as solvatochromism and used spectroscopically to characterize charge-transfer transitions in donor-acceptor molecules. Here we report that donor-acceptor-substituted molecular wires also exhibit distinct properties in single-molecule electronics under the influence(More)
Acknowledgements This thesis represents the work I have carried out as a PhD student under the supervision of Professor Jan H. Jensen in his group of Biocomputational Chemistry. Thank you to all who have supported me during my work at the third floor of C-building at the H.C. Ørsteds Institute. I would especially like to thank the following people: • Thank(More)
In this study, we have applied two different spanning protocols for obtaining the molecular conformations of L-tryptophan in aqueous solution, namely a molecular dynamics simulation and a molecular mechanics conformational search with subsequent geometry re-optimization of the stable conformers using a quantum mechanically based method. These spanning(More)
The microscopic electric polarization in terms of the dipole-dipole polarizability and its second hyperpolarizability of aligned films and ropes of carbon nanotubes has been studied theoretically by a point-dipole interaction model. The results show clearly the influence of intertube interactions on the microscopic polarization demonstrating the sensitivity(More)
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