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- Lina Hagvall, Carina Bäcktorp, Sophie Svensson, Gunnar Nyman, Anna Börje, Ann-Therese Karlberg
- Chemical research in toxicology
- 2007

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)

- Carina Bäcktorp, Lina Hagvall, Anna Börje, Ann-Therese Karlberg, Per-Ola Norrby, Gunnar Nyman
- Journal of chemical theory and computation
- 2008

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)

- Kyle K G Smith, Jens Aage Poulsen, Gunnar Nyman, Peter J Rossky
- The Journal of chemical physics
- 2015

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)

- Stefan Andersson, Gunnar Nyman, Andri Arnaldsson, Uwe Manthe, Hannes Jónsson
- The journal of physical chemistry. A
- 2009

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)

- M M Zimachev, E D Shekhter, E N Sokolov, R Naatanen, G Nyman, Ch A Izmaĭlov
- Zhurnal vyssheĭ nervnoĭ deiatelnosti imeni I P…
- 1991

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)

- M Larsson, W D Geppert, G Nyman
- Reports on progress in physics. Physical Society
- 2012

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)

- Jens Aage Poulsen, Gunnar Nyman, Peter J Rossky
- Journal of chemical theory and computation
- 2006

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)

- Jens Aage Poulsen, Gunnar Nyman, Peter J Rossky
- Proceedings of the National Academy of Sciences…
- 2005

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)

- J Marganiec, F Wamers, +56 authors M V Zhukov
- 2015

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)

- Stig R Sellevåg, Gunnar Nyman, Claus J Nielsen
- The journal of physical chemistry. A
- 2006

Relative rate experiments have been carried out for three isotopologues of chloromethane and their reactions with Cl atoms and OH radicals. The OH and Cl reaction rates of CH2DCl and CHD2Cl were measured by long-path FTIR spectroscopy relative to CH3Cl at 298+/-2 K and 1013+/-10 hPa in purified air. The FTIR spectra were fitted using a nonlinear least… (More)