Gunnar Nyman

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Fragrances are common causes of contact allergy. Geraniol (trans-3,7-dimethyl-2,6-octadiene-1-ol) is an important fragrance terpene. It is considered a weak contact allergen and is used for fragrance allergy screening among consecutive dermatitis patients. Analogous to other monoterpenes studied, such as limonene and linalool, geraniol has the potential to(More)
The fragrance terpene geraniol autoxidizes upon air exposure and forms a mixture of oxidation products, some of which are skin sensitizers. Reactions of geraniol with O2 have been studied with DFT (B3LYP) and the computational results compared to experimentally observed product ratios. The oxidation is initiated by hydrogen abstraction, forming an allylic(More)
Thermal rate constants are calculated for the H + CH(4) --> CH(3) + H(2) reaction employing the potential energy surface of Espinosa-Garcia (Espinosa-Garcia, J. J. Chem. Phys. 2002, 116, 10664). Two theoretical approaches are used. First, we employ the multiconfigurational time-dependent Hartree method combined with flux correlation functions. In this way(More)
Multidimensional scaling of principal interstimulus chromatic differences, measured by the value of ERG reaction of the frog retina allowed to construct a model reflecting colour differentiating function of this level. It follows from this model that the frog retina has colour differentiating characteristics answering standard requirements of trichromatic(More)
We review the gas-phase chemistry in extraterrestrial space that is driven by reactions with atomic and molecular ions. Ions are ubiquitous in space and are potentially responsible for the formation of increasingly complex interstellar molecules. Until recently, positively charged atoms and molecules were the only ions known in space; however, this(More)
We develop two classes of quasi-classical dynamics that are shown to conserve the initial quantum ensemble when used in combination with the Feynman-Kleinert approximation of the density operator. These dynamics are used to improve the Feynman-Kleinert implementation of the classical Wigner approximation for the evaluation of quantum time correlation(More)
The Feynman-Kleinert Linearized Path Integral (FK-LPI) representation of quantum correlation functions is extended in applications and algorithms. Diffusion including quantum effects for a flexible simple point charge model of liquid water is explored, including new tests of internal consistency. An ab initio quantum correction factor (QCF) is also obtained(More)
Structure, transport properties, and IR spectra including quantum effects are calculated for a flexible simple point charge model of liquid water. A recently introduced combination of a variational local harmonic description of the liquid potential surface and the classical Wigner approximation for the dynamics is used. The potential energy and interatomic(More)
Two-proton decay of the unbound T z = −2 nucleus 16 Ne, produced in one-neutron knockout from a 500 MeV/u 17 Ne beam, has been studied at GSI. The ground state, at a resonance energy 1.388(15) MeV, (Γ = 0.082(15) MeV) above the 14 O+p+p threshold, and two narrow resonances at E r = 3.220(46) MeV and 7.57(6) MeV have been investigated. A comparison of the(More)