Zobrazeno 1 - 10
of 148
pro vyhledávání: '"Juha Vaara"'
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-11 (2018)
Abstract The 129Xe chemical shift in an aqueous solution exhibits a non-monotonic temperature dependence, featuring a maximum at 311 K. This is in contrast to most liquids, where the monotonic decrease of the shift follows that of liquid density. In
Externí odkaz:
https://doaj.org/article/4902d5eb630c4358bff648489c14cc1b
Autor:
Juha Vaara
Publikováno v:
Annales Academiae Scientiarum Fennicae
Nuclear magnetic resonance (NMR) is a central method for investigating the microscopic structure and dynamics of molecules and materials, with numerous applications in science, technology, and medicine. Computational modelling is indispensable in NMR
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ec8c5f006e35ec9f7cd566f47f31f2b
https://journal.fi/aasf/article/view/130117
https://journal.fi/aasf/article/view/130117
Autor:
Anders B. A. Andersen, Rasmus Tang Christiansen, Sofie Holm-Janas, Anna S. Manvell, Kasper S. Pedersen, Denis Sheptyakov, Jan Peter Embs, Henrik Jacobsen, Edgar Dachs, Juha Vaara, Kim Lefmann, Ulla Gro Nielsen
Publikováno v:
Physical Chemistry Chemical Physics. 25:3309-3322
CoAl4(OH)12(SO4)·3H2O is a 0D magnet and MAl4(OH)12(SO4)·3H2O with M = Ni2+ and Cu2+ are ferromagnetic spin chains (no magnetic ordering > 2 K) based on magnetic susceptibility, neutron scattering, NMR, and first-principles calculations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2dccb8752b2309675050223c072ac367
https://doi.org/10.1039/d2cp05362d
https://doi.org/10.1039/d2cp05362d
Autor:
Ari Pyykkönen, Juha Vaara
Publikováno v:
Physical Chemistry Chemical Physics. 25:3121-3135
State-of-the-art NMR computations of paramagnetic Fe complexes suggest reassignment of experimental signals and interpret the spin-crossover between low- and high-spin states.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::10a4ed2963cf6c60381373c2db3a041f
https://doi.org/10.1039/d2cp03721a
https://doi.org/10.1039/d2cp03721a
Nuclear spin-induced optical rotation (NSOR) is a nuclear magneto-optic effect that manifests itself as a rotation of the plane of polarization of linearly polarized light. The effect is induced by ordered nuclear magnetic moments within a molecule.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34017c4c307149189ad2965375f2c8b2
https://doi.org/10.26434/chemrxiv-2023-z72fg
https://doi.org/10.26434/chemrxiv-2023-z72fg
Autor:
Perttu Hilla, Juha Vaara
Publikováno v:
Physical Chemistry Chemical Physics. 24:17946-17950
A microscopic description of the energetics and dynamics of xenon NMR biosensors can be experimentally difficult to achieve. We conduct molecular dynamics and metadynamics simulations of a prototypical Xe@cryptophane-A biosensor in an explicit water
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e98245f09f7d95f7ef7ca524c0346a34
https://doi.org/10.1039/d2cp01889f
https://doi.org/10.1039/d2cp01889f
Publikováno v:
Inorganic Chemistry. 59:9294-9307
The paramagnetic pyrazolylborates Tp2M and Tp*2M (M = Cu, Ni, Co, Fe, Mn, Cr, V) as well as [Tp2M]+ and [Tp*2M]+ (M = Fe, Cr, V) have been synthesized and their NMR spectra recorded. The 1H signal ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::93fb72bdca2e9ec3a5e90a3f351b7f76
https://doi.org/10.1021/acs.inorgchem.0c01176
https://doi.org/10.1021/acs.inorgchem.0c01176
Autor:
Hugh Daigle, Boyang Zhang, Ville-Veikko Telkki, Juha Vaara, Muhammad Asadullah Javed, Sanna Komulainen, Bing Zhou
Publikováno v:
Microporous and Mesoporous Materials
Cements and shales play a vital role in the construction and energy sectors. Here, we use a set of advanced NMR methods to characterize the porous networks and dynamics of fluids in hydrated cement and shale samples. We compare the properties of ceme
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6536ef4c7bf5149ecb3e0e3eb439cc3
https://doi.org/10.1016/j.micromeso.2019.02.034
https://doi.org/10.1016/j.micromeso.2019.02.034
Autor:
Juha Vaara, Piotr Garbacz
Chiral open-shell molecules possessing permanent electric dipole moments have an EPR signal at the difference frequency of the electron and nuclear resonances, allowing direct enantiomeric discrimination by signal phase. The effect depends on the vec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cbef654d421d3b797d9614b712f02523
http://urn.fi/urn:nbn:fi-fe2021083044589
http://urn.fi/urn:nbn:fi-fe2021083044589
Publikováno v:
Physical Review A. 102
Spin-exchange optical pumping (SEOP) enables hyperpolarization of magnetic noble gas nuclei and allows enormously enhanced signal in nuclear magnetic resonance studies in materials, biosciences, and medicine. We model the dynamics of the SEOP process
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bb83b789d88bbdb64996f9138ebd90a2
https://doi.org/10.1103/physreva.102.032813
https://doi.org/10.1103/physreva.102.032813