Mikko Hakala
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* NEWS AND ACTUALITIES
- Summer jobs 2013 in the lab.
- Course starting: Solid State Physics I (53733), 10 ECTS cr, First lecture Wed 16.1. 14:15 in D106
- Contraction of completeness-optimized basis sets: Application to
ground-state electron momentum densities, S. Lehtola, P. Manninen, M. Hakala and K. Hämäläinen, accepted for publication in Journal of Chemical Physics (2013)
- Completeness-optimized basis sets: Application to ground-state electron momentum densities, J. Lehtola, P. Manninen, M. Hakala and K. Hämäläinen, J. Chem. Phys. 137, 104105 (2012)
- ERKALE (erkale.googlecode.com) A Flexible Program Package for X-ray Properties of Atoms and Molecules
- J. Lehtola et al., "ERKALE - A Flexible Program Package for X-ray Properties of Atoms and Molecules", J. Comp. Chem., DOI: 10.1002/jcc.22987.
- Archimedes 1/2012, s. 14: Molekyylitason rakennetutkimusta röntgenmenetelmin
- Measurement of two solvation regimes in water-ethanol mixtures using
x-ray Compton scattering
by Juurinen, Nakahara, Ando, Nishiumi, Seta, Yoshida, Morinaga, Itou, Ninomiya, Salonen, Nordlund, Hämäläinen and Hakala,
Phys. Rev. Lett. 107, 197401 (2011)
- Striving for the best possible accuracy in models,
M. Hakala and J. Lehtola, interview, CSC News (1/2011) (In Finnish)
by Juurinen, Nakahara, Ando, Nishiumi, Seta, Yoshida, Morinaga, Itou, Ninomiya, Salonen, Nordlund, Hämäläinen and Hakala,
Phys. Rev. Lett. 107, 197401 (2011)
M. Hakala and J. Lehtola, interview, CSC News (1/2011) (In Finnish)
1. RESEARCH INTERESTS
- Structural, dynamical and spectroscopic properties of molecular systems by computer simulations
- Development of ab initio and DFT methods for modeling inelastic x-ray scattering
- Materials research combining synchrotron x-rays and simulations.
- See our experiments at ESRF, SPring-8.
- Electronic and structural properties of atomic-scale defects in solids
1.A Publications (pdf, Web of Science)
1.B Presentations (link)
1.C Popularization of research
- Archimedes 1/2012, s. 14: Molekyylitason rakennetutkimusta röntgenmenetelmin, M. Hakala
- Striving for the best possible accuracy in models, M. Hakala and J. Lehtola, interview, CSC News (1/2011)
- Kohti mahdollisimman tarkkoja malleja, M. Hakala and J. Lehtola, haastattelu, CSC News (1/2011)
- Nestemäisten lineaaristen alkoholien rakenneanalyysi, M. Hakala and J. Lehtola, CSC ajankohtaista (17.05.2010)
- Uutta tietoa veden lämpöominaisuuksista röntgensironnalla, M. Hakala and K. Nygård, CSC News (1/2008) and STT Press release (2007)
- Synkrotronisäteily paljastaa aineen rakenteen, K. Hämäläinen and M. Hakala, Radio inteview in Finnish, YLE-radiaattori (2006)
What is materials research using synchrotron x-rays? See ESRF in brief (YouTube).
2. TEACHING
Department of Physics
- Tiiviin aineen teoria/Condensed matter theory (53733), 5 ECTS cr, (Autumn 2012,2010)
- Kiinteän olomuodon fysiikka/Solid state physics I (53036), 10 ECTS cr, (Spring 2013,2012,2010)
- Kiinteän olomuodon fysiikka/Solid state physics II (53037), 5 ECTS cr, (Autumn 2013,2011,2009)
- One lecture in Computational Nanoscience (530245), 7.5 ECTS cr, (Autumn 2012,2011,2010)
- One lecture in Nanophysics and Nanochemistry (530267), 5 ECTS cr, (Autumn 2012)
Department of Chemistry
- Kumpula Computational Chemistry and Physics (KCCP) (55417), 2.5 ECTS cr, Autumn+Spring (every year)
Other
- A lecture in Summer school on Novel approaches to electronic structure theory, Tampere University of Technology, 2+1 ECTS cr, 15.-17.8.2012
3. NETWORKS AND CONNECTIONS
- CMS, Centre of Excellence in Computational Molecular Science (Academy of Finland) 2006-2011
- FSRUO, Finnish Synchrotron Radiation Users' Organization
- MoMoNano, Modeling Molecules and Nanosystems, Master's programme in computational molecular science, 120 ECTS cr
- NGSMP, National Graduate School in Materials Physics
- ETSF, European Theoretical Spectroscopy Facility
- COST Actions (forthcoming)
- ESRF and SPring8 synchrotron radiation facilities. Beamlines: ID15, ID16, BL08W
- European XFEL in Hamburg. Upcoming free electron laser research facility in the x-ray regime.
- LCLS, Stanford. World's first hard x-ray FEL. (see Nature Photonics article)
- The Finnish Physical Society
- EFDA
- LASTU, The Computational Science Research Programme of Academy of Finland
- Psi-k Network
- Research collaborations
- LCLS, Stanford. World's first hard x-ray FEL. (see Nature Photonics article)
3.1. Other useful links
4. RESEARCHER TRAINING
5. LINKS TO IMPORTANT CONFERENCES
6. RECENT PUBLICATIONS
SOLID STATE:
Experimental and computational study of
crystalline formic acid composed of the higher-energy
conformer
by Hakala, Marushkevich, Khriachtchev,
Hämäläinen and Räsänen, J. Chem. Phys. 134, 054506 (2011)
Amorphous defect clusters of pure Si and type inversion in Si detectors
by Holmström, Nordlund and Hakala, Phys. Rev. B 82, 104111 (2010)
Comparison of chain versus sheet crystal structures for the cyanides MCN (M=Cu-Au) and dicarbides MC2 (M=Be-Ba,Zn-Hg
by Zaleski-Ejgierd, Hakala and Pyyykkö, Phys. Rev. B 76, 094104 (2007)
MOLECULES AND MOLECULAR LIQUIDS:
Reexamining the Lyman-Birge-Hopfield band of N2
by Bradley, Sakko, Seidler, Rubio, Hakala, Hämäläinen, Cooper, Hitchcock, Schlimmer and Nagle,
Phys. Rev. A 84, 022510 (2011)
Inelastic X-ray scattering and vibrational effects at the
K-edges of gaseous N2, N2O, and CO2
by Sakko, Galambosi, Inkinen, Pylkkänen, Hakala, Huotari and Hämäläinen,
Phys. Chem. Chem. Phys. 13, 11678 (2011)
Calculation of isotropic Compton profiles with Gaussian basis sets
by Lehtola, Hakala, Vaara and Hämäläinen, Phys. Chem. Chem. Phys. 13, 5630-5641 (2011)
See also news at CSC (1/2011) (English version here)
Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules
by Sakko, Rubio, Hakala and Hämäläinen, J. Chem. Phys. 133, 174111 (2010)
Universal Signature of Hydrogen Bonding in the Oxygen K-edge
Spectrum of Alcohols
by Pylkkänen, Lehtola, Hakala et al., J. Phys. Chem. B, 114 (41), pp 13076-13083 (2010)
©2010 American Chemical Society
Structure of Liquid Linear Alcohols, J. Lehtola, M. Hakala and K. Hämäläinen, J. Phys. Chem. B 114, 6426-6436 (2010)
See also news at CSC
Charge localization in alcohol isomers studied by Compton scattering, M. Hakala, K. Nygård, J. Vaara, M. Itou, Y. Sakurai, and K. Hämäläinen, J. Chem. Phys. 130, 034506 (2009)
Density functional study of x-ray Raman scattering from aromatic hydrocarbons and polyfluorene,
by A. Sakko, M. Hakala, J. A. Soininen, and K. Hämäläinen, Phys. Rev. B 76, 205115 (2007)
GOLD PAPERS:
©Royal Society of Chemistry
Development of a ReaxFF description for gold, T. T. Järvi, A. Kuronen, M. Hakala, K. Nordlund, A. C. T. van Duin, W. A. Goddard III, and T. Jacob, Eur. Phys. J. B 66 (1), 75-79 (2008)
Golden glue, Chemical Science, Issue 6 (2007)
Gold as intermolecular glue: a theoretical study of nanostrips based on quinoline-type monomers, Pekka Pyykkö, Mikko O. Hakala and Patryk Zaleski-Ejgierd, Phys. Chem. Chem. Phys. 9, 3025 (2007)
Gold as intermolecular glue: a predicted planar triaurotriazine, C3Au3N3, isomer of gold cyanide, Mikko O. Hakala and Pekka Pyykkö, Chem. Commun., 2006, 2890 - 2892
WATER AND ICE RESEARCH - AT MOLECULAR SCALE:
Temperature Dependence of the Near-Edge Spectrum of Water
by Tuomas Pylkkänen, Arto Sakko, Mikko Hakala, Keijo Hämäläinen, Giulio Monaco, and
Simo Huotari
J. Phys. Chem. B 115, 14544 (2011)
Nuclear Magnetic Resonance Parameters in Water Dimer by Pennanen, Lantto, Hakala and Vaara, Theoretical Chemistry Accounts (2010)
Role of Non-Hydrogen-Bonded Molecules in the Oxygen K-Edge Spectrum of Ice, T. Pylkkänen, V. M. Giordano, J.-C. Chervin, A. Sakko, M. Hakala, J. A. Soininen, K. Hämäläinen, G. Monaco, and S. Huotari, J. Phys. Chem. B 114, 3804-3808 (2010)
Configurational Energetics in Ice Ih Probed by Compton Scattering, K. Nygård, M. Hakala, S. Manninen, M. Itou, Y. Sakurai, and K. Hämäläinen, Phys. Rev. Lett. 99, 197401 (2007)
- press release (Finnish)
- press release (Japanese)
Isotope quantum effects in the electron momentum density of water, K. Nygard, M. Hakala, T. Pylkkanen, S. Manninen, T. Buslaps, M. Itou, A. Andrejczuk, Y. Sakurai, M. Odelius, and K. Hämäläinen, J. Chem. Phys. 126, 154508 (2007)
Compton scattering study of water versus ice Ih: Intra- and intermolecular structure, K. Nygard, M. Hakala, S. Manninen, A. Andrejczuk, M. Itou, Y. Sakurai, S. Manninen, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. E 74, 031503 (2006)
Correlation of hydrogen bond lengths and angles in liquid water based on Compton scattering, M. Hakala, K. Nygard, S. Manninen, S. Huotari, T. Buslaps, A. Nilsson, L. G. M. Pettersson, and K. Hämäläinen, J. Chem. Phys. 125, 084504 (2006)
Intra- and intermolecular effects in the Compton profile of water, M. Hakala, K. Nygard, S. Manninen, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. B 73, 035432 (2006)
Compton profiles for water and mixed water-neon clusters: A measure of coordination, M. Hakala, S. Huotari, K. Hämäläinen, S. Manninen, Ph. Wernet, A. Nilsson, and L. G. M. Pettersson, Phys. Rev. B 70, 125413 (2004)
TWO-COMPONENT SYSTEMS:
Anomalous Energetics in Tetrahydrofuran Clathrate Hydrate Revealed by X-ray Compton Scattering by Lehmkühler, Sakko, Sternemann, Hakala et al., J. Phys. Chem. Lett. (2010)
Univ. Helsinki, Univ. Dortmund
Electronic structure of methane hydrate studied by Compton scattering, C. Sternemann, S. Huotari, M. Hakala, M. Paulus, M. Volmer, C. Gutt, T. Buslaps, N. Hiraoka, D. D. Klug, K. Hämäläinen, M. Tolan, and J. S. Tse, Phys. Rev. B 73, 195104 (2006)
Ion hydration studied by x-ray Compton scattering, K. Nygard, M. Hakala, S. Manninen, K. Hämäläinen, M. Itou, A. Andrejczuk, and Y. Sakurai, Phys. Rev. B 73, 024208 (2006)
7. SELECTED OLDER PUBLICATIONS
Native defects and self-diffusion in GaSb, M. Hakala, M. J. Puska, and R. M. Nieminen, J. Appl. Phys. 91, 4988 (2002)
First-principles calculations of interstitial boron in silicon, M. Hakala, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 61, 8155 (2000)
Momentum distributions of electron-positron pairs annihilating at vacancy clusters in Si, M. Hakala, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 57, 7621 (1998)
