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- Matti Hanni, Perttu Lantto, Nino Runeberg, Jukka Jokisaari, Juha Vaara
- The Journal of chemical physics
- 2004

Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along theâ€¦ (More)

- Matti Hanni
- 2011

This thesis presents computational studies of both the static and dynamic parameters of the nuclear magnetic resonance (NMR) spectroscopy of gaseous xenon. First, state-of-the-art static magnetic resonance parameters are computed in small xenon clusters by using methods of quantum chemistry, and second, time-dependent relaxation phenomena are investigatedâ€¦ (More)

- Matti Hanni, Perttu Lantto, Juha Vaara
- Physical chemistry chemical physics : PCCP
- 2009

Nuclear magnetic resonance (NMR) of atomic (129/131)Xe is used as a versatile probe of the structure and dynamics of various host materials, due to the sensitivity of the Xe NMR parameters to intermolecular interactions. The principles governing this sensitivity can be investigated using the prototypic system of interacting Xe atoms. In the pairwiseâ€¦ (More)

- Matti Hanni, Perttu Lantto, Juha Vaara
- Physical chemistry chemical physics : PCCP
- 2011

Nuclear spin relaxation provides detailed dynamical information on molecular systems and materials. Here, first-principles modeling of the chemical shift anisotropy (CSA) relaxation time for the prototypic monoatomic (129)Xe gas is carried out, both complementing and predicting the results of NMR measurements. Our approach is based on molecular dynamicsâ€¦ (More)

- JiÅ™Ã MareÅ¡, Matti Hanni, Perttu Lantto, Juhani A Lounila, Juha Vaara
- Physical chemistry chemical physics : PCCP
- 2014

Ni(2+)(aq) has been used for many decades as a model system for paramagnetic nuclear magnetic resonance (pNMR) relaxation studies. More recently, its magnetic properties and also nuclear magnetic relaxation rates have been studied computationally. We have calculated electron paramagnetic resonance and NMR parameters using quantum-mechanical (QM) computationâ€¦ (More)

- Juha Vaara, Matti Hanni, Jukka Jokisaari
- The Journal of chemical physics
- 2013

Nuclear spin-spin coupling over van der Waals bond has recently been observed via the frequency shift of solute protons in a solution containing optically hyperpolarized (129)Xe nuclei. We carry out a first-principles computational study of the prototypic van der Waals-bonded xenon dimer, where the spin-spin coupling between two magnetically non-equivalentâ€¦ (More)

- Matti Hanni, Perttu Lantto, Miroslav IliaÅ¡, H. A. J. Jensen, Juha Vaara
- The Journal of chemical physics
- 2007

Relativistic effects on the (129)Xe nuclear magnetic resonance shielding and (131)Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe(2) system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular interaction-induced binary chemical shift delta, theâ€¦ (More)

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