The SABRE-Relay hyperpolarization method is used to enhance the 1 H and 13 C NMR signals of lactate esters, which find use in a wide range of medical, pharmaceutical, and food science applications. This is achieved by the indirect relay of magnetization from para -hydrogen, a spin isomer of dihydrogen, to OH-containing lactate esters via a SABRE-hyperpolarized NH intermediary. This delivers 1 H and 13 C NMR signal enhancements as high as 245- and 985-fold, respectively, which makes the lactate esters far more detectable using NMR. DFT-calculated J -couplings and spin dynamics simulations indicate that, while polarization can be transferred from the lactate OH to other 1 H nuclei via the J -coupling network, incoherent mechanisms are needed to polarize the 13 C nuclei at the 6.5 mT transfer field used. The resulting sensitivity boost is predicted to be of great benefit for the NMR detection and quantification of low concentrations (

Objectives: The objectives of the study were to measure and compare handgrip strength using two instruments, Jamar and Grippit and to assess the validity and evaluate the test-retest reliability of each instrument. Thirty-four participants were recruited from University of Gothenburg, Sweden. Included were apparently healthy women, right handed and aged 20-29 years. Handgrip strength was measured with Jamar and Grippit on two occasions 4-11 days apart. Three measurements were made with each hand and instrument on two separate occasions. The test-retest reliability of both instruments showed very high correlations (ICC 0.87-0.95) and SRD% ranged from 12-15%. When comparing the results obtained from both instruments, high correlations (r = 0.78-0.83) were found between all the analysed variables. The test-retest reliability of both Jamar and Grippit was very high as was the concurrent validity between the two instruments.

When using mathematical models to computationally investigate a chemical system it is important that the methods used are accurate enough to account for the relevant properties of the system and at the same time simple enough to be computationally affordable. This thesis presents research that so far has resulted in three published papers and one unpublished manuscript. It concerns the application and development of computational methods for chemistry, with some extra emphasis on the calculation of reaction rate constants. In astrochemistry radiative association is a relevant reaction mechanism for the formation of molecules. The rate constants for such reactions are often difficult to obtain though experiments. In the first published paper of the thesis a rate constant for the formation of the hydroxyl radical, through the radiative association of atomic oxygen and hydrogen, is presented. This rate constant was calculated by a combination of different methods and should be an improvement over previously available rate constants. In the the second published paper of this thesis two kinds of basis functions, for use with a variational principle for the dynamics of quantum distributions in phase space, i.e. Wigner functions, is presented. These are tested on model systems and found to have some appealing properties. The classical Wigner method is an approximate method of simulation, where an initial quantum distribution is propagated in time with classical mechanics. In the third published paper of this thesis a new method of sampling the initial quantum distribution, with an imaginary time Feynman path integral, is derived and tested on model systems. In the unpublished manuscript, this new method is applied to reaction rate constants and tested on two model sysv Abstract tems. The new sampling method shows some promise for future applications. vi Preface You have guessed right; I have lately been so deeply engaged in one occupation that I have not allowed myself sufficient rest, as you see: but I hope, I sincerely hope, that all these employments are now at an end, and that I am at length free.

By using a time-dependent variational principle formulated for Wigner phase-space functions, we obtain the optimal time-evolution for two classes of Gaussian Wigner functions, namely those of either thawed real-valued or frozen but complex Gaussians. It is shown that tunneling effects are approximately included in both schemes.

The reaction rate constant for the radiative association of O((3)P) and H((2)S) has been calculated by combining a few different methods and taking account of both direct and resonance-mediated pathways. The latter includes both shape resonances and Feshbach type inverse predissociation. The reaction rate constant is expressed as a function of temperature in the interval 10-30000 K. This reaction may be astrochemically relevant and is expected to be of use in astrochemical networks.