Mikko Hakala

20042018

Research output per year

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Publications

2018

The isotropic Compton profile difference across the phase transition of VO2

Ruotsalainen, K. O., Inkinen, J., Pylkkänen, T., Buslaps, T., Hakala, M., Hämäläinen, K. & Huotari, S., 3 Oct 2018, In : European Physical Journal B. Condensed Matter and Complex Systems. 91, 10, 6 p., 225.

Research output: Contribution to journalArticleScientificpeer-review

2017

Excitons in van der Waals materials: From monolayer to bulk hexagonal boron nitride

Koskelo, J., Fugallo, G., Hakala, M., Gatti, M., Sottile, F. & Cudazzo, P., 17 Jan 2017, In : Physical Review B. 95, 3, 14 p., 035125.

Research output: Contribution to journalArticleScientificpeer-review

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First principles modelling of perovskite solar cells based on TiO2 and Al2O3: stability and interfacial electronic structure

Akbari, A., Hashemi, J., Mosconi, E., De Angelis, F. & Hakala, M., 2017, In : Journal of Materials Chemistry. A. 5, 5, p. 2339-2345 7 p.

Research output: Contribution to journalArticleScientificpeer-review

2016

Density functional simulation of resonant inelastic X-ray scattering experiments in liquids: acetonitrile

Niskanen, J., Kooser, K., Koskelo, J., Kaambre, T., Kunnus, K., Pietzsch, A., Quevedo, W., Hakala, M., Föhlisch, A., Huotari, S. & Kukk, E., 2016, In : Physical Chemistry Chemical Physics. 18, 37, p. 26026-26032 7 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
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First-principles analysis of the intermediate band in CuGa1-xFexS2

Koskelo, J., Hashemi, J., Huotari, S. & Hakala, M., 12 Apr 2016, In : Physical Review B. 93, 16, 5 p., 165204.

Research output: Contribution to journalArticleScientificpeer-review

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Intramolecular structure and energetics in supercooled water down to 255 K

Lehmkuehler, F., Forov, Y., Buening, T., Sahle, C. J., Steinke, I., Julius, K., Buslaps, T., Tolan, M., Hakala, M. & Sternemann, C., 7 Mar 2016, In : Physical Chemistry Chemical Physics. 18, 9, p. 6925-6930 6 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
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Probing the thermal stability and the decomposition mechanism of a magnesium-fullerene polymer via X-ray Raman spectroscopy, X-ray diffraction and molecular dynamics simulations

Aramini, M., Niskanen, J., Cavallari, C., Pontiroli, D., Musazay, A., Krisch, M., Hakala, M. & Huotari, S., 21 Feb 2016, In : Physical Chemistry Chemical Physics. 18, 7, p. 5366-5371 6 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
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Resonant X-ray emission with a standing wave excitation

Ruotsalainen, K. O., Honkanen, A-P., Collins, S. P., Monaco, G., Moretti Sala, M., Krisch, M., Hämäläinen, K., Hakala, M. & Huotari, S., 3 Mar 2016, In : Scientific Reports. 6, 5 p., 22648 .

Research output: Contribution to journalArticleScientificpeer-review

Open Access
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Sulphur Kβ emission spectra reveal protonation states of aqueous sulfuric acid

Niskanen, J., Sahle, C. J., Ruotsalainen, K. O., Müller, H., Kavcic, M., Zitnik, M., Bucar, K., Petric, M., Hakala, M. & Huotari, S., 18 Feb 2016, In : Scientific Reports. 6, 8 p., 21012.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
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2015

Exciton energy-momentum map of hexagonal boron nitride

Fugallo, G., Aramini, M., Koskelo, J., Watanabe, K., Taniguchi, T., Hakala, M., Huotari, S., Gatti, M. & Sottile, F., 21 Oct 2015, In : Physical Review B, Condensed Matter and Materials Physics. 92, 16, 5 p., 165122.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
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Identification of the dye adsorption modes in dye-sensitised solar cells with X-ray spectroscopy techniques: a computational study

Akbari, A., Hashemi, J., Niskanen, J., Huotari, S. & Hakala, M. O., 2015, In : Physical Chemistry Chemical Physics. 17, 16, p. 10849-10855 7 p.

Research output: Contribution to journalArticleScientificpeer-review

Inelastic x-ray scattering in heterostructures: electronic excitations in LaAlO3/SrTiO3

Ruotsalainen, K. O., Sahle, C. J., Ritschel, T., Geck, J., Hosoda, M., Bell, C., Hikita, Y., Hwang, H., Fister, T., Gordon, R. A., Hämäläinen, K., Hakala, M. & Huotari, S., 29 Jul 2015, In : Journal of Physics. Condensed Matter. 27, 33, 10 p., 335501.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
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Protonation Dynamics and Hydrogen Bonding in Aqueuos Sulfuric Acid

Niskanen, J., Sahle, C., Juurinen, I., Koskelo, J., Lehtola, S., Verbeni, R., Müller, H., Hakala, M. & Huotari, S., 18 Aug 2015, In : Journal of Physical Chemistry B. 119, 35 , p. 11732-11739 8 p.

Research output: Contribution to journalArticleScientificpeer-review

X-ray induced dimerization of cinnamic acid: Time-resolved inelastic X-ray scattering study

Inkinen, J. M. M., Niskanen, H. T. J., Talka, T. M., Sahle, C. J., Müller, H., Khriachtchev, L., Hashemi, S. M. J., Akbari, A., Hakala, M. O. & Huotari, S. J., 16 Nov 2015, In : Scientific Reports. 5, 15851.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
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2014

Crystal-field excitations in NiO under high pressure studied by resonant inelastic x-ray scattering

Huotari, S., Simonelli, L., Giordano, V. M., Rintala, A. E., Sahle, C. J., Hakala, M. O., Glatzel, P., Verbeni, R. & Monaco, G., 2 Apr 2014, In : Journal of Physics. Condensed Matter. 26, 13, 10 p., 135501.

Research output: Contribution to journalArticleScientificpeer-review

Effect of the Hydrophobic Alcohol Chain Length on the Hydrogen-Bond Network of Water

Juurinen, I., Pylkkänen, T., Sahle, C., Simonelli, L., Hämäläinen, K., Huotari, S. & Hakala, M. O., 24 Jul 2014, In : Journal of Physical Chemistry B. 118, 29, p. 8750-8755 6 p.

Research output: Contribution to journalArticleScientificpeer-review

Interplay between Temperature-Activated Vibrations and Nondipolar Effects in the Valence Excitations of the CO2 Molecule

Inkinen, J., Niskanen, J., Sakko, A., Ruotsalainen, K., Pylkkänen, T., Galambosi, S., Hakala, M. O., Monaco, G., Hamalainen, K. & Huotari, S., 31 Mar 2014, In : Journal of Physical Chemistry A. 118, p. 3288-3294 7 p.

Research output: Contribution to journalArticleScientificpeer-review

Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride

Koskelo, J., Juurinen, I., Ruotsalainen, K. O., McGrath, M. J., Kuo, I-F., Lehtola, S., Galambosi, S., Hämäläinen, K., Huotari, S. & Hakala, M., 28 Dec 2014, In : Journal of Chemical Physics. 141, 24, 6 p., 244505.

Research output: Contribution to journalArticleScientificpeer-review

Molecular-Level Changes of Aqueous Poly(N-isopropylacrylamide) in Phase Transition

Juurinen, I., Galambosi, S., Anghelescu-Hakala, A. G., Koskelo, J., Honkimaki, V., Hamalainen, K., Huotari, S. & Hakala, M. O., 22 May 2014, In : Journal of Physical Chemistry B. 118, 20, p. 5518-5523 6 p.

Research output: Contribution to journalArticleScientificpeer-review

Multi-intermediate-band character of Ti-substituted CuGaS2: Implications for photovoltaic applications

Hashemi, J., Akbari, A., Huotari, S. & Hakala, M. O., 29 Aug 2014, In : Physical Review B, Condensed Matter and Materials Physics. 90, 7, 5 p., 075154.

Research output: Contribution to journalArticleScientificpeer-review

2013

Contraction of completeness-optimized basis sets: Application to ground-state electron momentum densities

Lehtola, S. S., Manninen, P., Hakala, M. O. & Hämäläinen, K., 28 Jan 2013, In : Journal of Chemical Physics. 138, p. 044109 8 p.

Research output: Contribution to journalArticleScientificpeer-review

Local changes of work function near rough features on Cu surfaces operated under high external electric field

Djurabekova, F., Ruzibaev, A., Holmstrom, E., Parviainen, S. & Hakala, M., 2013, In : Journal of Applied Physics. 114, 24, p. 1-7 7 p.

Research output: Contribution to journalArticleScientificpeer-review

Microscopic structure of water at elevated pressures and temperatures

Sahle, C. J., Sternemann, C., Schmidt, C., Lehtola, S., Jahn, S., Simonelli, L., Huotari, S., Hakala, M., Pylkkänen, T., Nyrow, A., Mende, K., Tolan, M., Hämäläinen, K. & Wilke, M., 16 Apr 2013, In : Proceedings of the National Academy of Sciences of the United States of America. 110, 16, p. 6301-6303 3 p.

Research output: Contribution to journalArticleScientificpeer-review

Saturation Behavior in X-ray Raman Scattering Spectra of Aqueous LiCl

Juurinen, I., Pylkkänen, T., Ruotsalainen, K. O., Sahle, C. J., Monaco, G., Hämäläinen, K., Huotari, S. & Hakala, M., 10 Dec 2013, In : Journal of Physical Chemistry B. 117, 51, p. 16506-16511 6 p.

Research output: Contribution to journalArticleScientificpeer-review

Temperature dependence of CO2 and N2 core-electron excitation spectra at high pressure

Inkinen, J., Sakko, A., Ruotsalainen, K. O., Pylkkänen, T., Niskanen, J., Galambosi, S., Hakala, M., Monaco, G., Huotari, S. & Hämäläinen, K., 2013, In : Physical Chemistry Chemical Physics. 15, 23, p. 9231-9238 8 p.

Research output: Contribution to journalArticleScientificpeer-review

2012

Completeness-optimized basis sets: Application to ground-state electron momentum densities

Lehtola, J., Manninen, P., Hakala, M. & Hämäläinen, K., 2012, In : Journal of Chemical Physics. 137, 10, p. 104105 8 p.

Research output: Contribution to journalArticleScientificpeer-review

ERKALE - A flexible program package for X-ray properties of atoms and molecules

Lehtola, J., Hakala, M., Sakko, A. & Hämäläinen, K., 2012, In : Journal of Computational Chemistry. 33, 18, p. 1572-1585 14 p.

Research output: Contribution to journalArticleScientificpeer-review

Molekyylitason rakennetutkimusta röntgenmenetelmin

Hakala, M. O., 2012, In : Arkhimedes. 1, p. 14-20 6 p.

Research output: Contribution to journalArticleProfessional

2011

Calculation of isotropic Compton profiles with Gaussian basis sets

Lehtola, J., Hakala, M., Vaara, J. & Hämäläinen, K., 2011, In : Physical Chemistry Chemical Physics. 2011, 13, p. 5630-5641 12 p.

Research output: Contribution to journalArticleScientificpeer-review

Experimental and computational study of crystalline formic acid composed of the higher-energy conformer

Hakala, M., Marushkevich, K., Khriachtchev, L., Hämäläinen, K. & Räsänen, M., 2011, In : Journal of Chemical Physics. 134, 5, p. 054506 7 p.

Research output: Contribution to journalArticleScientificpeer-review

Inelastic X-ray scattering and vibrational effects at the K-edges of gaseous N2, N2O, and CO2

Sakko, A., Galambosi, S., Inkinen, J., Pylkkänen, T., Hakala, M., Huotari, S. & Hämäläinen, K., 2011, In : Physical Chemistry Chemical Physics. 13, 24, p. 11678-11685 8 p.

Research output: Contribution to journalArticleScientificpeer-review

Measurement of Two Solvation Regimes in Water-Ethanol Mixtures Using X-Ray Compton Scattering

Juurinen, I., Nakahara, K., Ando, N., Nishiumi, T., Seta, H., Yoshida, N., Morinaga, T., Itou, M., Ninomiya, T., Sakurai, Y., Salonen, E., Nordlund, K., Hamalainen, K. & Hakala, M., 2011, In : Physical Review Letters. 107, 19, p. 197401 5 p.

Research output: Contribution to journalArticleScientificpeer-review

Nuclear magnetic resonance parameters in water dimer

Pennanen, T. S., Lantto, P., Hakala, M. O. & Vaara, J., 2011, In : Theoretical Chemistry Accounts. 129, 3-5, p. 313-324 12 p.

Research output: Contribution to journalArticleScientificpeer-review

Reexamining the Lyman-Birge-Hopfield band of N2

Bradley, J. A., Sakko, A., Seidler, G. T., Rubio, A., Hakala, M., Hamalainen, K., Cooper, G., Hitchcock, A. P., Schlimmer, K. & Nagle, K. P., 2011, In : Physical Review A (Atomic, Molecular and Optical Physics). 84, p. 022510 8 p.

Research output: Contribution to journalArticleScientificpeer-review

Temperature Dependence of the Near-Edge Spectrum of Water

Pylkkänen, T., Sakko, A., Hakala, M. O., Hämäläinen, K., Monaco, G. & Huotari, S., 2011, In : Journal of Physical Chemistry B. 115, 49, p. 14544-14550 7 p.

Research output: Contribution to journalArticleScientificpeer-review

Temperature-Induced Structural Changes of Tetrahydrofuran Clathrate and of the Liquid Water/Tetrahydrofuran Mixture

Lehmkuehler, F., Sakko, A., Steinke, I., Sternemann, C., Hakala, M., Sahle, C., Buslaps, T., Simonelli, L., Galambosi, S., Paulus, M., Pylkkanen, T., Tolan, M. & Hamalainen, K., 2011, In : Journal of Physical Chemistry C. 115, 43, p. 21009-21015 7 p.

Research output: Contribution to journalArticleScientificpeer-review

2010

Amorphous defect clusters of pure Si and type inversion in Si detectors

Holmström, E. K., Hakala, M. O. & Nordlund, K., 16 Sep 2010, In : Physical Review B, Condensed Matter and Materials Physics. 82, 10, p. 104111 5 p.

Research output: Contribution to journalArticleScientificpeer-review

Anomalous energetics in tetrahydrofuran clathrate hydrate revealed by x-ray Compton scattering

Lehmkuehler, F., Sakko, A., Sternemann, C., Hakala, M. O., Nygard, K., Sahle, C. J., Galambosi, S., Steinke, I., Tiemeyer, S., Nyrow, A., Buslaps, T., Pontoni, D., Tolan, M. & Hämäläinen, K., 2010, In : Journal of Physical Chemistry Letters. 1, p. 2832-2836 5 p.

Research output: Contribution to journalArticleScientificpeer-review

Nestemäisten lineaaristen alkoholien rakenneanalyysi

Hakala, M. O. & Lehtola, S. S., 2010, In : CSC : tieteen tietotekniikan uutisia.

Research output: Contribution to journalArticleGeneral public

Role of Non-Hydrogen-Bonded Molecules in the Oxygen K-Edge Spectrum of Ice

Pylkkänen, T., Giordano, V. M., Chervin, J-C., Sakko, A., Hakala, M., Soininen, J. A., Hämäläinen, K., Monaco, G. & Huotari, S., 2010, In : Journal of Physical Chemistry B. 114, 11, p. 3804-3808 5 p.

Research output: Contribution to journalArticleScientificpeer-review

Structure of Liquid Linear Alcohols

Lehtola, J., Hakala, M. & Hämäläinen, K., 23 Apr 2010, In : Journal of Physical Chemistry B. 114, 19, p. 6426-6436 11 p.

Research output: Contribution to journalArticleScientificpeer-review

Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules

Sakko, A., Rubio, A., Hakala, M. & Hämäläinen, K., 2010, In : Journal of Chemical Physics. 133, 17, p. 174111 6 p.

Research output: Contribution to journalArticleScientificpeer-review

Universal Signature of Hydrogen Bonding in the Oxygen K-Edge Spectrum of Alcohols

Pylkkänen, T., Lehtola, J., Hakala, M., Sakko, A., Monaco, G., Huotari, S. & Hämäläinen, K., 2010, In : Journal of Physical Chemistry B. 114, 41, p. 13076-13083 8 p.

Research output: Contribution to journalArticleScientificpeer-review

2009

Charge localization in alcohol isomers studied by Compton scattering

Hakala, M., Nygård, K., Vaara, J., Itou, M., Sakurai, Y. & Hämäläinen, K., 2009, In : Journal of Chemical Physics. 130, 3, p. 034506-1-034506-8 8 p.

Research output: Contribution to journalArticleScientificpeer-review

2008

Development of a reaxFF description for gold

Järvi, T., Kuronen, A., Hakala, M. O., Nordlund, K., van Duin, A., Goddard, III, W. A. & Jacob, T., 2008, In : European Physical Journal B. Condensed Matter and Complex Systems. 66 (2008), p. 75-79 5 p.

Research output: Contribution to journalArticleScientificpeer-review

Uutta tietoa veden lämpöominaisuuksista röntgensironnalla

Hakala, M. O., Nygård, K. & Hämäläinen, K., 2008, In : CSC news : superlaskennan tiedotuslehti. 12, 1, p. 9 1 p.

Research output: Contribution to journalArticleGeneral public

2007

Comparison of chain versus sheet crystal structures for the cyanides MCN (M=Cu-Au) and dicarbides MC (M=Be-Ba, Zn-Hg)

Zaleski-Ejgierd, P., Hakala, M. & Pyykkö, P., 2007, In : Physical Review B, Condensed Matter and Materials Physics. 76, 9, p. art. 094104 9 p.

Research output: Contribution to journalArticleScientificpeer-review

Configurational energetics in ice Ih probed by Compton scattering

Nygård, K., Hakala, M., Manninen, S., Itou, M., Sakurai, Y. & Hämäläinen, K., 2007, In : Physical Review Letters. 99, 19, p. 197401 4 p.

Research output: Contribution to journalArticleScientificpeer-review

Density functional study of x-ray Raman scattering from aromatic hydrocarbons and polyfluorene

Sakko, A., Hakala, M. O., Soininen, J. A. & Hämäläinen, K., 2007, In : Physical Review B, Condensed Matter and Materials Physics. 76, p. 205115 7 p.

Research output: Contribution to journalArticleScientificpeer-review

Gold as intermolecular glue: a theoretical study of nanostrips based on quinoline-type monomers

Pyykkö, P., Hakala, M. O. & Zaleski-Ejgierd, P., 2007, In : Physical Chemistry Chemical Physics. 9, 23, p. 3025-3030 6 p.

Research output: Contribution to journalArticleScientificpeer-review