NMR Research Unit Oulu

In a new study, rare 300-century wooden structures from the Roman Empire were investigated in a wide range of ways using NMR methods. These methods, widely known for their use in hospital MRI scans to produce detailed images of the human body, have proven equally valuable in unraveling the secrets of archaeological treasures. Promising applications are rapidly expanding into a wide range of fields.

Magnetic resonance imaging also sheds light on history without destroying fragile finds - Ancient Roman harbour wooden structures analysed at the University of Oulu Promising NMR applications are rapidly expanding into a wide range of fields.

Two PhD student positions are open in the NMR Research Unit at the University of Oulu (Finland), in the Kvantum Institute Spearhead Project ”Sensitive NMR for Sustainable Development”, which focuses on the development and application of new experimental and computational NMR methods in multidisciplinary research targeted at green transition and human well-being.

The first PhD student position (PI: Adjunct Prof. Anu Kantola) focuses on hyperpolarization and optical NMR. The aim of the project is to study SABRE (Signal Amplification By Reversible Exchange) hyperpolarization technique, commonly used to increase the NMR signal, and, eventually, utilize this knowledge and enhanced polarization to develop s.c. nuclear magneto-optic spectroscopy, i.e., methods to study nuclear magnetism by optical means. The project involves instrument and methods development, experimental NMR, and spin dynamics simulations. Depending on the applicant’s interest and skills they will work in one or more of these areas.

The second PhD student position (PI: Adjunct Prof. Perttu Lantto) concentrates on machine learning modelling of NMR in complex materials. In the project, we combine first principles quantum chemistry (QC) calculations of NMR parameters with molecular dynamics (MD) modelling at semi-empirical (SEMD) /ab initio (AIMD) levels for short time scales and small model systems. Results are used to build machine-learning (ML) interaction potential (MLIP) models of both energy and spectroscopic parameters that can be used efficiently in MLMD simulations. They provide high-quality results for the final realistic models of larger systems that, in addition to thermal averaging, enable relaxation modelling at time scales needed to describe, for instance, chemical reactions and probe the mechanical pathway that guest atoms or molecules assume in materials studied in collaboration with the experimental NMR groups.

Two Doctoral Researchers in experimental and/or computational magnetic resonance We are now looking for Two Doctoral Researchers to join in the NMR Research Unit . The NMR (Nuclear Magnetic Resonance) Research Unit at the Faculty of Science is an internationally established, com

One postdoc position is open in the NMR Research Unit at the University of Oulu (Finland), in the Kvantum Institute Spearhead Project ”Sensitive NMR for Sustainable Development”, which focuses on the development and application of new experimental and computational NMR methods in multidisciplinary research targeted at green transition and human well-being.

The postdoctoral position (PI: prof. Ville-Veikko Telkki) concentrates on the development of hyperpolarized ultrafast Laplace NMR experiments, including single-scan multidimensional relaxation and diffusion experiments, as well as their applications in research topics supporting sustainable development. The applications may include, e.g., battery materials, biomaterials, biosensors and sustainable cements as well as investigating the role of aerosols in climate change.

Postdoctoral Researcher Position in Kvantum Institute Spearhead Project “Sensitive NMR for Sustainable Development” We are now looking for a Postdoctoral Researcher (4 years) to join in the NMR Research Unit at the Faculty of Science. We are an internationally established, combined experimental and theoretical team

The NMR Research Unit at the University of Oulu, Finland, invites applications for a four-year PhD studentship in spin physics and magnetic resonance theory.
In the project we investigate one or both of the following nuclear spin hyperpolarisation methods:

1. Spin-exchange optical pumping (SEOP), where a large degree of spin polarisation is first achieved for the unpaired electrons of alkali-metal atoms by optical pumping with circularly polarised light, and subsequently transferred to noble gas, e.g., 129/131Xe and 3He nuclei in gas-phase collisions between the two species. We simulate computationally the detailed spin transfer process at different experimental conditions (temperature, pressure, gas composition, choice of alkali metal and noble gas pair), to maximise the nuclear spin polarisation levels of the noble gas. Also of interest are the applications of the polarised substance in gas-phase metrology and fundamental physics.

2. Hyperpolarised chemical exchange saturation transfer, where SEOP-hyperpolarised, bulk 129Xe gas is exchanged into a host biosensor molecule, then saturated with a sweeping radio-frequency (rf) irradiation and exchanged back to the bulk solution. This results in polarisation depletion in the bulk, which is measurable in the intense, so-called z-spectrum as a function of the rf frequency. We model the relaxation, spin transfer and exchange effects in different cage systems, including paramagnetic ones. By this we seek microscopic understanding of the factors leading to the specific chemical shift and shape of the z-spectrum, paving way to sensing applications.

We require a MSc degree (or equivalent) in physics, physical/theoretical/computational chemistry, materials science, or a related field. The successful candidate has experience in quantum and statistical mechanics, as well as scientific computing. Knowledge of NMR spectroscopy, quantum chemistry, spin dynamics, molecular dynamics, or reaction kinetics is considered a merit.
Further information about the PhD student position is available at https://oulunyliopisto.varbi.com/en/what:job/jobID:758008/ . Applications (deadline October 31, 2024) can only be made through the appropriate link given above.

Doctoral Researcher in Microscopic Modelling of Nuclear Spin Hyperpolarisation We are now looking for a Doctoral Researcher (4 years) to join us in NMR Research Unit at the Faculty of Science. We are an internationally established, combined experimental and theoretical team of a

A lanthanide complex allows the storage of additional electrons on a pyrazine radical bridge.

Stabilizing an exotic dianionic tetrazine bridge in a Ln2 metallocene The unique electronic nature of the 1,2,4,5-tetrazine or s-tetrazine (tz) ring has sparked tremendous scientific interest over the last years. Tetrazines have found numerous applications, and their ability to coordinate to metal ions has opened the possibility of exploring their chemistry in both mo...

Have you ever wondered what water model to use for your MD simulation?
How would your simulation be affected by choosing a “wrong” model? How would it affect to geometries of water clusters, solvation shell of molecules and ions or
even thermodynamics of intermolecular interactions? We do not provide answer to all these questions, but we have still very important messages:

- A simple water model (with fixed partial charges and some form of van der Waals potential like Lennard-Jones) cannot be parameterized such as to provide both optimal intermolecular forces (and hence water-cluster geometries) and bulk properties (viscosity, density) at the same time.
- For a more complicated model like AMOEBA, tested in this study, parameters for the best intermolecular forces can provide also optimal bulk properties.

We provide one such reparameterization of the AMOEBA water model, and a lot of insight which should be known to everyone, in order to critically judge the conclusions made about the MD simulations, where water (and other polar or charged particles) play an important role.

https://pubs.rsc.org/en/content/articlelanding/2024/ra/d4ra02685c

New organometallic lanthanide–radical coordination complexes display intricate electronic structures.

Reduction of hexaazatrinaphthylenes by divalent lanthanocenes leads to ligand-based multiconfigurational properties Reduction of hexaazatrinaphthylene (HAN) and its hexamethyl derivative with [Cp*2Sm(THF)2] or [Cp*2Yb(OEt2)] produces [(Cp*2Ln)3(R6HAN)] (Ln = Sm, Yb; R = H, Me), where the heterocyclic ligand forms as a trianion. The magnetism and electronic structure of these compounds reflect unusual multiconfigu...

Postdoctoral Researcher position (3 years)

The postdoctoral position is a part of the Research Council of Finland research project ”Spin hyperpolarisation processes by multiscale simulations” led by Professor Juha Vaara. The project develops and applies efficient multiscale simulation techniques to simulate spin hyperpolarisation, a set of methodologies by which the sensitivity of modern nuclear magnetic resonance (NMR) spectroscopy can be enhanced by several orders of magnitude. The multiscale models involve molecular dynamics simulations to gain detailed atomic trajectories of the investigated molecular and materials systems, quantum-chemical calculations of the instantaneous atomic configurations to create a time series of spin Hamiltonians for the spins of the NMR nuclei and unpaired electrons, and finally spin dynamics simulations to propagate in time the density matrix of the combined spin system. The primary magnetic resonance observables such as spectra and magnetisation dynamics, e.g., relaxation or polarisation transfer, can then be extracted from the time-dependent density matrix, thus realising computational spectroscopy experiments on the spins and enabling direct comparison with experiments.
Application deadline: August 31, 2024.

Postdoctoral Researcher in Modelling spin hyperpolarisation processes by multiscale simulations We are now looking for a Postdoctoral Researcher (3 years) to join in the NMR Research Unit at the Faculty of Science. We are an internationally established, combined experimental and theoretical team

Open 4-year PhD position in molecular magnetism

We are now hiring a Doctoral Researcher (PhD student) in molecular magnetism in fully funded four-year position. The position is part of the research project “Spin-Delocalized Lanthanide Single-Molecule Magnets” funded by the Research Council of Finland and involves aspects of computational chemistry, molecular physics and inorganic chemistry. As a doctoral researcher you will be part of a multidisciplinary research group and work on studying and designing new types of single-molecule magnets utilizing computational and theoretical methods. The specific focus of the project will depend on the specific research interests of the doctoral researcher.
Application deadline: August 18, 2024.

Doctoral Researcher in Molecular Magnetism, NMR Research Unit We are now looking for a Doctoral Researcher in Molecular Magnetism at Faculty of Science, University of Oulu. About the job The position is part of the research project Spin-Delocalized Lanthanide Si

We are now looking for a Doctoral Researcher (4 years) to join in the NMR Research Unit at the Faculty of Science. We are an internationally established, combined experimental and theoretical team of about 30 people, of which 50% with a PhD degree. We develop experimental, theoretical, and computational research methods based on magnetic resonance phenomena and apply those methods to topical problems in molecular and materials sciences. Our strength is in the tight connection between state-of-the-art measurements and calculations. We have an open and encouraging working atmosphere and have a substantial track record in successful funding applications both at the Research Council of Finland and in EU programmes.
Application deadline: August 31, 2024.

Doctoral Researcher in Modelling spin hyperpolarisation processes by multiscale simulations We are now looking for a Doctoral Researcher (4 years) to join in the NMR Research Unit at the Faculty of Science. We are an internationally established, combined experimental and theoretical team of

Congratulations to our researchers Juha Vaara, Akseli Mansikkamäki, and Vladimir Zhivonitko for receiving funding from Research Council of Finland.