Publications

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Articles

PhD theses

Diploma theses (diplomityöt)

Bachelor theses and related (Kandintutkielmia ja vastaavia)

Conference abstracts

Selected posters and talks

Articles


Ilkka Kylänpää, Tapio T. Rantala and David M. Ceperley,
Few-body reference data for multicomponent formalisms: Light-nuclei molecules [PDF]
• Physical Review A 86, 052506 (2012).

Hannu-Pekka Komsa, Tapio T. Rantala, Alfredo Pasquarello,
Finite-size supercell correction schemes for charged defect calculations [PDF]
• Physical Review B 86, 045112 (2012).

Matti Viitala, Mikael Kuisma and Tapio T. Rantala,,
Physisorption of benzene on a tin dioxide surface: van der Waals interaction [PDF]
• Physical Review B 85, 085412 (2012).

V. Golovanov, N. Ozcan, M. Viitala, T.T. Rantala, J. Vaara,
Intrinsic Magnetism in Tin Dioxide [PDF]
• Nanodevices and Nanomaterials for Ecological Security (NATO Science, Springer) 315-323 (2012).

Hannu-Pekka Komsa, Tapio Rantala, Alfredo Pasquarello,
Comparison between various finite-size supercell correction schemes for charged defect calculations [PDF]
• Physica B 407, 3063-3067 (2012).
• Physica B doi:10.1016/j.physb.2011.08.028 (2011).

Ilkka Kylänpää, and Tapio T. Rantala,
First-principles simulation of molecular dissociation-recombination equilibrium [PDF] http://link.aip.org/link/?JCP/135/104310
• Journal of Chemical Physics 135, 104310 (2011). Copyright 2011 AIP

M. Viitala, O. Cramariuc, B. Delley, T.T. Rantala,
Conformation and energetics of benzene adsorbate on SnO2(110) surfaces: A first principles study [PDF]
• Surface Science 605, 1563-1567 (2011).

Henna Ruuska, Eero Arola, Tommi Kortelainen, Tapio T. Rantala, Kari Kannus, and Seppo Valkealahti,
A density functional study on dielectric properties of acrylic acid grafted polypropylene [PDF] http://link.aip.org/link/?JCP/134/134904
• Journal of Chemical Physics 134, 134904 (2011). Copyright 2011 AIP

M. Kuisma, J. Ojanen, J. Enkovaara, and T.T. Rantala,
Kohn-Sham potential with discontinuity for band gap materials [PDF]
• Physical Review B 82, 115106 (2010).

V. Golovanov, M. Viitala, T. Kortelainen, O. Cramariuc, T.T. Rantala,
Stability of siloxane couplers on pure and fluorine doped SnO2 (110) surface: A first principles study [PDF]
• Surface Science 604, 1784-1790 (2010).

Ilkka Kylänpää and Tapio T. Rantala,
Finite temperature quantum statistics of H3+ molecular ion [PDF] http://link.aip.org/link/?JCP/133/044312
• Journal of Chemical Physics 133, 044312 (2010). Copyright 2010 AIP

J. Enkovaara, C. Rostgaard, J. J. Mortensen, J. Chen, M. Dulak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H.A. Hansen, H.H. Kristoffersen, M. Kuisma, A.H. Larsen, L. Lehtovaara, M. Ljungberg, O. Lopez-Acevedo, P.G. Moses, J. Ojanen, T. Olsen, V. Petzold, N.A. Romero, J. Stausholm-Møller, M. Strange, G.A. Tritsaris, M. Vanin, M. Walter, B. Hammer, H. Häkkinen, G.H.K. Madsen, R.M. Nieminen, J.K. Nørskov, M. Puska, T.T. Rantala, J. Schiøtz, K.S. Thygesen and K.W. Jacobsen,
Electronic structure calculation with GPAW: a real-space implementation of the projector augmented-wave method [PDF]
• Journal of Physics: Condensed Matter 22, 253202 (2010).

Nergiz Özcan, Tommi Kortelainen, Vyacheslav Golovanov, Tapio T. Rantala and Juha Vaara,
Electron spin resonance parameters of bulk oxygen vacancy in semiconducting tin dioxide [PDF]
• Physical review B 81, 235202 (2010).

Ilkka Kylänpää and Tapio T. Rantala,
Thermal dissociation of dipositronium: Path-integral Monte Carlo approach [PDF]
• Physical review A 80, 024504 (2009).

Jussi Ojanen and Tapio T. Rantala,
Electronic Structure and Absorption Spectrum of Disperse Red 1: Comparison of Computational Approaches [PDF]
• The Open Chemical Physics Journal 2, 37-46 (2009).

Hannu-Pekka Komsa, Eero Arola, Janne Pakarinen, Chang Si Peng and Tapio T. Rantala,
Beryllium doping of GaAs and GaAsN studied from first principles [PDF]
• Physical Review B 79, 115208 (2009).

O. Cramariuc, T.I. Hukka, T.T. Rantala and H. Lemmetyinen,
Ab initio description of photoabsorption and electron transfer in a doublylinked porphyrin-fullerene dyad [PDF]
• Journal of Computational Chemistry 30, 1194-1201 (2009).

M. Viitala, O. Cramariuc, T.T. Rantala and V. Golovanov,
Small hydrocarbon adsorbates on SnO2(110) surfaces: Density functional theory study [PDF]
• Surface Science 602, 3038-3042 (2008).

M.P.J. Punkkinen, P. Laukkanen, H.-P. Komsa, M. Ahola-Tuomi, N. Räsänen, K. Kokko, M. Kuzmin, J. Adell, J. Sadowski, R. E. Perälä, M. Ropo, T.T. Rantala, I.J. Väyrynen, M. Pessa, L. Vitos, J. Kollár, S. Mirbt and B. Johansson,
Bismuth-stabilized (2×1) and (2×4) reconstructions on GaAs(100) surfaces: Combined first-principles, photoemission, and scanning tunneling microscopy study [PDF]
• Physical Review B 78, 195304 (2008).

P. Laukkanen, M.P.J. Punkkinen, H.-P. Komsa, M. Ahola-Tuomi, K. Kokko, M. Kuzmin, J. Adell, J. Sadowski, R. E. Perälä, M. Ropo, T.T. Rantala, I.J. Väyrynen, M. Pessa, L. Vitos, J. Kollár, S. Mirbt and B. Johansson,
Anomalous Bismuth-Stabilized (2×1) Reconstructions on GaAs(100) and InP(100) Surfaces [PDF]
• Physical Review Letters 100, 086101 (2008).

H.-P. Komsa, E. Arola, E. Larkins and T.T. Rantala,
Band offset determination of the GaAs/GaAsN interface using the density functional theory method [PDF]
• Journal of Physics: Condensed Matter 20, 315004 (2008).

Hannu-Pekka Komsa, Eero Arola and Tapio T. Rantala,
Band offset of In-GaAs(N)/GaAs interfaces from first principles [PDF]
• Applied Physics Letters 92, 262101 (2008).

K. Laaksonen, H-P. Komsa, T.T. Rantala and R.M. Nieminen,
Nitrogen interstitial defects in GaAs [PDF]
• Journal of Physics: Condensed Matter 20, 235231 (2008).

Henna Ruuska, Eero Arola, Kari Kannus, Tapio T. Rantala and Seppo Valkealahti,
Feasibility of Density Functional Methods to Predict Dielectric Properties of Polymers [PDF]
• Journal of Chemical Physics 128, 064109 (2008).

Marilena Vasilescu, Rodica Bandula, Oana Cramariuc, Terttu Hukka, Helge Lemmetyinen, Tapio T. Rantala and Florea Dumitrascu,
Optical spectroscopic characteristics and TD-DFT calculations of a new pyrrolo[1,2-b]pyridazine derivatives [PDF]
• Journal of Photochemistry and Photobiology A: Chemistry 194, 308-317 (2008).

S.D. Brown, P. Strange, L. Bouchenoire, B. Zarychta, P.B.J. Thompson, D. Mannix, S.J. Stockton, M. Horne, E. Arola, H. Ebert, Z. Szotek, W.M. Temmerman, and D. Fort,
Dipolar Excitations at the LIII X-Ray Absorption Edges of the Heavy Rare-Earth Metals [PDF]
• Physical Review Letters 99, 247401, pp. 1-4 (2007).

F.E. Olsson, S. Paavilainen, M. Persson, J. Repp, and G. Meyer,
Multiple Charge States of Ag Atoms on Ultrathin NaCl Films [PDF]
• Physical Review Letters 98, 176803 (2007).

M.P.J. Punkkinen, P. Laukkanen, K. Kokko, M. Ropo, M. Ahola-Tuomi, I.J. Väyrynen, H.-P. Komsa, T.T. Rantala, M. Pessa, M. Kuzmin, L. Vitos, J. Kollár, and B. Johansson,
Surface core-level shifts of GaAs(100)(2×4) from first principles [PDF]
• Physical Review B 76, 115334 (2007).

I. Kylänpää, M. Leino, and T.T. Rantala,
Hydrogen molecule ion: Path-integral Monte Carlo approach [PDF]
• Physical Review A 76, 052508 (2007).

Markku Leino, Ilkka Kylänpää and Tapio T. Rantala,
Coverage dependence of finite temperature quantum distribution of hydrogen on nickel(001) surface [PDF]
• Surface Science 601, 1246-1254 (2007).

Markku Leino and Tapio T. Rantala,
Temperature Effects on Electron Correlations in Two Coupled Quantum Dots [PDF]
• Few Body Systems 40, 237-252 (2007).

O. Cramariuc, T.I. Hukka, T.T. Rantala and H. Lemmetyinen,
TD-DFT Description of Photoabsorption and Electron Transfer in a Covalently Bonded Porphyrin-Fullerne Dyad [PDF]
• Journal of Physical Chemistry A 110, 12470-12476 (2006).

Jascha Repp, Gerhard Meyer, Sami Paavilainen, Fredrik E. Olsson and Mats Persson,
Imaging Bond Formation Between a Gold Atom and Pentacene on an Insulating Surface [PDF]
• Science 312, 1196 (2006).

Kirsi Tappura, Oana Cramariuc, Teemu L. J. Toivonen, Terttu I. Hukka, Tapio T. Rantala,
Computational analysis of the conformations of a doubly linked porphyrin-fullerene dyad [PDF]
• Chemical Physics letter 424, 156-161 (2006).

Teemu L.J. Toivonen, Terttu I. Hukka, Oana Cramariuc, Tapio T. Rantala, and Helge Lemmetyinen,
DFT and TDDFT Study Related to Electron Transfer in Nonbonded Porphine···C60 Complexes [PDF]
• Journal of Physical Chemistry A 110, 12213-12221 (2006).

K. Laaksonen, H.-P. Komsa, E. Arola, T.T. Rantala and R.M. Nieminen ,
Computational study of GaAs1-xNx and GaN1-yAsy alloys and arsenic impurities in GaN [PDF]
• Journal of Physics: Condensed Matter 18, 10097-10114 (2006).

S. Paavilainen and M. Persson,
Vibrational assignments and line shapes in inelastic tunnelling spectroscopy: H on Cu(100) [PDF]
• Physical Review B 74, 085417 (2006).

Matti A. Maki-Jaskari,
Density functional study of antiferromagnetic copper oxide [PDF]
• Modelling and Simulation in Materials Science and Engineering 14, 207-216 (2006).

Markku Leino, Jouko Nieminen, Tapio T. Rantala,
Finite temperature quantum distribution of hydrogen adsorbate on nickel (001) surface [PDF]
• Surface Science 600, 1860-1869 (2006).

T. Torsti, T. Eirola, J. Enkovaara, T. Hakala, P. Havu, V. Havu, T. Höynälänmaa, J. Ignatius, M. Lyly, I. Makkonen, T.T. Rantala, J. Ruokolainen, K. Ruotsalainen, E. Räsänen, H. Saarikoski, and M.J. Puska,
Three real-space discretization techniques in electronic structure calculations [PDF]
• Physica status solidi B 243/5, 1016-1053 (2006).

J. Repp, G. Meyer, S. Paavilainen, F. Olsson and M. Persson,
Scanning tunneling spectroscopy of Cl-vacancies in NaCl-films: Strong electron-phonon coupling in double-barrier tunneling junctions [PDF]
• Physical Review Letters 95, 225503 (2005).

E.-M. Pavelescu, J. Wagner, H.-P. Komsa, T.T. Rantala, M. Dümitrescu and M. Pessa,
Nitrogen incorporation into GaInNAs lattice-matched to GaAs: The effects of growth temperature and thermal annealing [PDF]
• Journal of Applied Physics 98, 1 (2005).

Eero Arola, Hannu-Pekka Komsa, Jussi Ojanen and Tapio T. Rantala,
Atomic and electronic structures of N interstitials in GaAs [PDF]
• Physical Review B 72, 045222 (2005).

Kirsi Tappura, Oana Cramariuc, Terttu I. Hukka, and Tapio T. Rantala ,
Molecular Simulations for the Conformational Assessment of a Porphyrin-Fullerene dyad in different environments [PDF]
• Physical Chemistry - Chemical Physics 7, 3126-3131 (2005).

Ville Arpiainen, Jouko Nieminen and Tapio T. Rantala,
Interpretation of orientational contrast in STM images of GaAs(110) cleavage surface [PDF]
• Surface Science 584/1, 27-34 (2005).

Matti A. Mäki-Jaskari, Tapio T. Rantala, Vyacheslav V. Golovanov,
Computational study of charge accumulation at SnO2 (110) surface [PDF]
• Surface Science 577, 127-138 (2005).

Sami Saukko, Ulla Lassi, Vilho Lantto, Mikael Kroneld, Sergey Novikov, Pekka Kuivalainen, Tapio T. Rantala and Janos Mizsei,
Experimental studies of O2-SnO2 surface interaction using powder, thick films and monocrystalline thin films [PDF]
• Thin Solid Films 490/1, 48-53 (2005).

V. Golovanov, Matti A. Mäki-Jaskari, Tapio T. Rantala, G. Korotchenkov, V. Brinzari, A. Cornet and J. Morante,
Experimental and theoretical studies of the indium oxide-based gas sensors deposited by spray pyrolysis [PDF]
• Sensors and Actuators B 106, 563-571 (2005).

Minja Myyryläinen and Tapio T. Rantala,
Kinetic Monte Carlo Modeling of CO desorption and adsorption on Pd(110) surface [PDF]
• Catalysis Today 100, 413-417 (2005).

Oana Cramariuc, Terttu Hukka and Tapio T. Rantala,
A DFT study of asymmetric meso-substituted porphyrins and their zinc complexes [PDF]
• Chemical Physics 305, 13-26 (2004).

E. Arola, M. Horne, P. Strange, H. Winter, Z. Szotek, and W. M. Temmerman,
Self-Interaction corrected relativistic theory of magnetic scattering of x rays: Application to praseodymium [PDF]
• Physical Review B 70, 235127, p. 1-21 (2004).

V.G. Litovchenko, A.A. Efremov, T.I. Gorbanyuk, Yu.G. Ptushinskii, O.V. Kanash, V.V. Golovanov, A.E. Kiv and T.T. Rantala,
Adsorbtion-Catalytic Properties of Thin Pd and PdCux Films [PDF]
• Physics of Low-Dimensional Structures 3/4, 1-24 (2004).

Oana Cramariuc, Terttu I. Hukka and Tapio T. Rantala,
Time-dependent Density Functional Calculations on the Electronic Absorption Spectra of an Asymmetric meso-substituted Porphyrin and Its Zinc Complex [PDF]
• Journal of Physical Chemistry A 108, 9435-9441 (2004).

Markku Leino and Tapio T. Rantala,
Finite-temperature effects on correlation of electrons in quantum dots [PDF]
• Physica Scripta T114, 44-48 (2004).

Tommi Höynälänmaa, Keijo Ruotsalainen and Tapio T. Rantala,
Solution of atomic orbitals in an interpolating wavelet basis [PDF]
• Physical Review E 70, 066701 (2004).

Matti A. Mäki-Jaskari and Tapio T. Rantala,
Possible structures of nonstoichiometric tin oxide: the composition of Sn2O3 [PDF]
• Modelling and Simulation in Materials Science and Engineering 12, 33-41 (2004).

L. Calmels, J. E. Inglesfield, S. Crampin, E. Arola, and Th. Rasing,
Complex frequency technique for linear and second harmonic optical properties of metallic surfaces [PDF]
• Computer Physics Communications 151, 251-264 (2003).

Matti A. Mäki-Jaskari and Tapio T. Rantala,
Density functional study of Pd adsorbates at SnO2 (110) surfaces [PDF]
• Surface Science 537, 168-178 (2003).

V.V. Golovanov, Tapio T. Rantala, Tuomo S. Rantala and A. Kiv,
Rehybridization at (110) faces of SnO2-based gas sensors [PDF]
• Nanostructured Materials and Coatings for Biomedical and Sensor Applications, Eds. Y.G. Gogotsi and Irina V. Uvarova, NATO Science Series, II. Mathematics, Physics and Chemistry Vol. 102, Kluwer Academic Publisher (2003), pp. 357-364 .

Vyacheslav V. Golovanov, Matti A. Mäki-Jaskari and Tapio T. Rantala,
Semi-empirical and ab initio studies of low-temperature adsorption of oxygen and CO at (110) face of SnO2 [PDF]
• IEEE Sensors Journal 2/5, 416-421 (2002).

Matti A. Mäki-Jaskari and Tapio T. Rantala,
Theoretical study of oxygen-deficient SnO2 (110) surfaces [PDF]
• Physical Review B 65, 245428, pp. 1-8 (2002).

E. Arola and P. Strange,
Relativistic theory of magnetic X-ray scattering [PDF]
• Applied Physics A 73, 667-671 (2001).

Vilho Lantto, Tapio T. Rantala and Tuomo S. Rantala,
Atomistic understanding of semiconductor gas sensors [PDF]
• Journal of the European Ceramic Society 21, 1961-1965 (2001).

Ulla Pulkkinen, Tapio T. Rantala, Tuomo S. Rantala and Vilho Lantto,
Kinetic Monte Carlo simulation of oxygen exchange of SnO2 surface [PDF]
• Journal of Molecular Catalysis A 166, 15-21 (2001).

L. Calmels, J. E. Inglesfield, E. Arola, S. Crampin, and Th. Rasing,
Local-field effects on the near-surface and near-interface screened electric field in noble metals [PDF]
• Physical Review B 64, 125416, pp. 1-8 (2001).

Matti A. Mäki-Jaskari and Tapio T. Rantala,
Band structure and optical parameters of SnO2 (110) surface [PDF]
• Physical Review B 64, 075407, pp. 1-7 (2001).

V.V. Golovanov, Tapio T. Rantala, Tuomo S. Rantala and Vilho Lantto,
Rehybridization at (110) faces of SnO2 [PDF]
• Photoelectronics 10, 80-83 (2001).

Kimmo Mattila, Arto Annila and Tapio T. Rantala,
Metal Ions Mediate the Binding of Cyanobacterial Toxins to Human Protein Phosphatase 1 - a Computational Study [PDF]
• Acta Universitatis Ouluensis A 351, (2000).

K.J. Koivusaari, T.T. Rantala, J. Levoska and S. Leppävuori,
Surface electronic density of states of tetrahedral amorphous carbon investigated by scanning tunneling spectroscopy and ab initio calculations [PDF]
• Applied Physics Letters 76, 2794-2796 (2000).

K.J. Koivusaari, T.T. Rantala and S. Leppävuori,
Calculated electronic density of states and structural properties of tetrahedral amorphous carbon [PDF]
• Diamond and Related Materials 9, 735-740 (2000).

Tuomo S. Rantala, Tapio T. Rantala and Vilho Lantto,
Computational studies for the interpretation of gas response of SnO2 (110) surface [PDF]
• Sensors and Actuators B 65, 375-378 (2000).

Vilho Lantto, Tuomo S. Rantala and Tapio Rantala,
Experimental and Theoretical Studies on the Receptor and Transducer Functions of SnO2 Gas Sensors [PDF]
• Electron Technology 33, 1/2, 22-30 (2000).

Tapio T. Rantala, Tuomo S. Rantala and Vilho Lantto,
Electronic structure of SnO (110) surface [PDF]
• Materials Science in Semiconductor Processing 3, 103-107 (2000).

Publications before 2000


PhD theses

Diploma theses (diplomityöt)

Bachelor theses and related (Kandintutkielmia ja vastaavia)

Conference abstracts

Selected posters and talks