user-k33231a@aalto.fi

Research groups

Electronic Properties of Materials publications

2017 (1)

  1. Ketolainen, T., Havu, V., and Puska, M.J., Conductivity of AuCl4-Functionalized Carbon Nanotube Networks, The Journal of Physical Chemistry C 121, 4627-4634 (2017). http://dx.doi.org/10.1021/acs.jpcc.6b11644

2016 (7)

  1. Krustok, J., Raadik, T., Jaaniso, R., Kiisk, V., Sildos, I., Marandi, M., Komsa, H.-P., Li, B., Zhang, X., Gong, Y., and Ajayan, P.M., Optical study of local strain related disordering in CVD-grown MoSe2 monolayers, Applied Physics Letters 109, 253106 (2016). http://aip.scitation.org/doi/abs/10.1063/1.4972782
  2. Qin, Q.H., Äkäslompolo, L., Tuomisto, N., Yao, L., Majumdar, S., Vijayakumar, J., Casiraghi, A, Inkinen, S., Chen, B., Zugarramurdi, A., Puska, M., and van Dijken, S., Resistive switching in all-oxide ferroelectric tunnel junctions with ionic interfaces, Advanced Materials 28, 6852-6859 (2016). http://dx.doi.org/10.1002/adma.201504519
  3. Sutter, E., Huang, Y., Komsa, H.-P., Ghorbani-Asl, M., Krasheninnikov, A.V., and Sutter, P., Electron-Beam Induced Transformations of Layered Tin Dichalcogenides, Nano Letters 16, 4410 (2016). http://pubs.acs.org/doi/abs/10.1021/acs.nanolett.6b01541
  4. Vierimaa, V., Krasheninnikov, A. V., and Komsa, H.-P., Phosphorene under electron beam: from monolayer to one-dimensional chains, Nanoscale 8, 7949-7957 (2016). http://pubs.rsc.org/en/Content/ArticleLanding/2016/NR/C6NR00179C
  5. Koberidze, M., Feshchenko, A.V., Puska, M.J., Nieminen, R.M. and Pekola, J.P., Effect of interface geometry on electron tunnelling in Al/Al2O3/Al junctions, Journal of Physics D: Applied Physics 49, 165303 (2016). http://iopscience.iop.org/article/10.1088/0022-3727/49/16/165303
  6. Zubiaga, A., Ervasti, M.M., Makkonen, I., Harju, A., Tuomisto, F., and Puska, M. J., Modeling positronium beyond the single particle approximation, Journal of Physics B: Atomic, Molecular and Optical Physics 49, 064005 (2016). http://dx.doi.org/10.1088/0953-4075/49/6/064005
  7. Baarman, K., Havu, V., and Eirola, T., Direct Minimization for Ensemble Electronic Structure Calculations, Journal of Scientific Computing 66, 1218-1233 (2016). http://link.springer.com/article/10.1007/s10915-015-0058-8

2015 (21)

  1. Zugarramurdi, A; Debiossac, M; Lunca-Popa, P; Mayne, AJ; Momeni, A; Borisov, AG; Mu, Z; Roncin, P; Khemliche, H, Determination of the geometric corrugation of graphene on SiC(0001) by grazing incidence fast atom diffraction, Applied Physics Letters 106, pp. 101902 (2015). http://dx.doi.org/10.1063/1.4914178
  2. Syzgantseva, O.A., Puska, M., Laasonen, K., Charge Transfer at the Hybrid Interfaces in the Presence of Water: A Theoretical Study, Journal of Physical Chemistry C 119, 28347-28352 (2015). http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b10182
  3. Lin, Y.-C., Komsa, H.-P., Yeh, C.-H., Björkman, T., Liang, Z.-Y., Ho, C.-H., Huang, Y.-S., Chiu, P.-W., Krasheninnikov, A.V., and Suenaga, K., Single-Layer ReS2: Two-Dimensional Semiconductor with Tunable In-Plane Anisotropy, ACS Nano 9, 11249-11257 (2015). http://pubs.acs.org/doi/abs/10.1021/acsnano.5b04851
  4. Kylänpää, I., and Komsa, H.-P., Binding energies of exciton complexes in transition metal dichalcogenide monolayers and effect of dielectric environment, Physical Review B 92, 205418 (2015). http://journals.aps.org/prb/abstract/10.1103/PhysRevB.92.205418
  5. Hu, Xiaohui, Björkman, Torbjörn, Lipsanen, Harri, Sun, Litao and Krasheninnikov, Arkady V., Solubility of Boron, Carbon, and Nitrogen in Transition Metals: Getting Insight into Trends from First-Principles Calculations, Journal of Physicsl Chemistry Letters 6, 3263-3268 (2015). http://dx.doi.org/10.1021/acs.jpclett.5b01377
  6. Ervasti, MM; Fan, ZY; Uppstu, A; Krasheninnikov, AV; Harju, A, Silicon and silicon-nitrogen impurities in graphene: Structure, energetics, and effects on electronic transport, Physical Review B 92, pp. 235411 (2015). http://dx.doi.org/10.1103/PhysRevB.92.235412
  7. Herbig, C; Ahlgren, EH; Schroder, UA; Martinez-Galera, AJ; Arman, MA; Kotakoski, J; Knudsen, J; Krasheninnikov, AV; Michely, T, Xe irradiation of graphene on Ir(111): From trapping to blistering, Physical Review B 92, pp. 085429 (2015). http://dx.doi.org/10.1103/PhysRevB.92.085429
  8. Syzgantseva, O.A., Puska, M., and Laasonen, K., Impact of Ga-V Codoping on Interfacial Electron Transfer in Dye-Sensitized TiO2, Journal of Physical Chemistry Letters 6, 2603-2607 (2015). http://dx.doi.org/10.1021/acs.jpclett.5b01045
  9. Antila, H.S., and Salonen, E, On combining Thole´s induced point dipole model with fixed charge distributions in molecular mechanics force fields, Journal of Computational Chemistry 36, pp. 739-750 (2015). http://dx.doi.org/10.1002/jcc.23850
  10. Kvashnin, D., Sorokin, P.B., Shtansky, D., Golberg, D., Krasheninnikov, A.V., Line and rotational defects in boron-nitrene: Structure, energetics, and dependence on mechanical strain from first-principles calculations, physica status solidi (b) 254, pp. 1725-1730 (2015). http://dx.doi.org/10.1002/pssb.201451699
  11. Komsa, H-P., and Krasheninnikov, A.V., Native defects in bulk and monolayer MoS2 from first principles, Physical Review B 91, 125304 (2015). http://dx.doi.org/10.1103/PhysRevB.91.125304
  12. Lehtinen, O., Komsa, H.-P., Pulkin, A., Whitwick, M.B., Chen, M.-W., Lehnert, T., Mohn, M., Yazyev, O.V., Kis, A., Kaiser, U., and Krasheninnikov , A.V., Atomic Scale Microstructure and Properties of Se-Deficient Two-Dimensional MoSe2, ACS Nano 9, 3274-3283 (2015). http://pubs.acs.org/doi/abs/10.1021/acsnano.5b00410
  13. Rossi, T.P., Lehtola, S., Sakko, A., Puska, M.J., and Nieminen, R.M., Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets, The Journal of Chemical Physics 142, 094114 (2015). http://dx.doi.org/10.1063/1.4913739
  14. Lin, Y.-C., Björkman, T., Komsa, H.-P., Teng, P.-Y., Yeh, C.-H., Huang, F.-S., Lin, K.-H., Jadczak, J., Huang, Y.-S., Chiu, P.-W., Krasheninnikov, A. V., and Suenaga, K., Three-fold rotational defects in two-dimensional transition metal dichalcogenides, Nature Communications 6, 6736 (2015). http://www.nature.com/ncomms/2015/150402/ncomms7736/full/ncomms7736.html
  15. Zadin, V., Krasheninnikov, A.V., Djurabekova, F., Nordlund, K., Simulations of electromechanical shape transformations of Au nanoparticles, Physica status solidi b 252, pp. 144-148 (2015). http://dx.doi.org/10.1002/pssb.201400140
  16. Ketolainen, T., Havu, V., and Puska, M.J., Enhancing conductivity of metallic carbon nanotube networks by transition metal adsorption, The Journal of Chemical Physics 142, 054705 (2015). http://dx.doi.org/10.1063/1.4907205
  17. Zubiaga, A., Tuomisto, F., and Puska, M.J., Pick-off Annihilation of Positronium in Matter Using Full Correlation Single Particle Potentials: Solid He, Journal of Physical Chemistry B 119, pp. 1747-1755 (2015). http://dx.doi.org/10.1021/jp5106295
  18. Esteban, R; Zugarramurdi, A; Zhang, P; Nordlander, P; Garcia-Vidal, FJ; Borisov, AG; Aizpurua, J, A classical treatment of optical tunneling in plasmonic gaps: extending the quantum corrected model to practical situations, Faraday Discussions 178, pp. 151-183 (2015). http://dx.doi.org/10.1039/C4FD00196F%20
  19. Kuisma, M., Sakko, A., Rossi, T.P., Larsen, A.H., Enkovaara, J., Lehtovaara, L., and Rantala, T.T., Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations, Physical Review B 91, 115431 (2015). http://dx.doi.org/10.1103/PhysRevB.91.115431
  20. Romero, N.A., Glinsvad, C., Larsen, A.H., Enkovaara, J., Shende, S., Morozov, V.A., and Mortensen, J.J., Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture., Concurrency and Computation: Practice and Experience 27, 69 (2015). http://dx.doi.org/10.1002/cpe.3199
  21. Rossi, T. P., Zugarramurdi, A., Puska, M. J., and Nieminen, R. M., Quantized Evolution of the Plasmonic Response in a Stretched Nanorod, Physical Review Letters 115, 236804 (2015). http://dx.doi.org/10.1103/PhysRevLett.115.236804

2014 (21)

  1. Herbig, C., Åhlgren, E.H., Jolie, W., Busse, C., Kotakoski, J., Krasheninnikov, A.V., , and Michely, T., nterfacial carbon nanoplatelet formation by ion irradiation of graphene on iridium(111), ACS Nano 8, 12208?12218 (2014). http://pubs.acs.org/doi/abs/10.1021/nn503874n
  2. Syzgantseva, O.A., Puska, M., Laasonen, K., Physical Factors Affecting Charge Transfer at the Pe-COOH?TiO2 Anatase Interface, Journal of Physical Chemistry C 118, 25310?25319 (2014). http://pubs.acs.org/action/doSearch?text1=Puska&field1=Contrib&type=within&publication=40026051
  3. Krasheninnikov, A. V., Berseneva, N. Kvashnin, D. G., Enkovaara, J., Björkman, T. Sorokin, P. B., Shtansky, D. V., Nieminen, R. M., Golberg, D., Towards Stronger Al-BN Nanotube Composite Materials: Getting Insight into Bonding at the Al/BN Interface from First-principles Calculations, Journal of Physical Chemistry C 118, 26894-26901 (2014). http://pubs.acs.org/doi/abs/10.1021/jp509505j
  4. Aref, T,, Averin, A., van Dijken, S., Ferring, A., Koberidze, M., Maisi, V.F., Nguyend, H.Q., Nieminen, R.M., Pekola, J.P., and Yao, L.D., Characterization of aluminum oxide tunnel barriers by combining transport measurements and transmission electroc microscopy imaging, Journal of Applied Physics 116, 073702 (2014). http://dx.doi.org/10.1063/1.4893473
  5. Ben Romdhane, F., Björkman, T., Krasheninnikov, A. V., Banhart, F., The Solid-state Growth of One- and Two-dimensional Silica Structures on Metal Surfaces, Journal of Physical Chemistry C 118, 21001-21005 (2014). http://dx.doi.org/10.1021/jp506114k
  6. Cretu, O., Komsa, H.-P., Lehtinen, O., Algara-Siller, G., Kaiser, U., Suenaga, K., and Krasheninnikov, A. V., Experimental Observation of Boron-Nitride Chains, ACS Nano 8, 11950-11957 (2014). http://pubs.acs.org/doi/abs/10.1021/nn5046147
  7. Björkman, Torbjörn, Testing several recent van der Waals density functionals for layered structures, Journal of Chemical Physics 141, 074708 (2014). http://scitation.aip.org/content/aip/journal/jcp/141/7/10.1063/1.4893329
  8. Cuddy, M. J., Arkill, K. P., Wang, Z. W., Komsa, H.-P., Krasheninnikov, A. V., and Palmer, R. E., Fabrication and atomic structure of size-selected, layered MoS2 clusters for catalysis, Nanoscale 6, 12463-12469 (2014). http://dx.doi.org/10.1039/C4NR04317K
  9. Senga, R., Komsa, H.-P., Liu, Z., Hirose-Takai, K., Krasheninnikov, A. V., and Suenaga, K., Atomic structure and dynamic behaviour of truly one-dimensional ionic chains inside ​carbon nanotubes, Nature Materials 13, 1050-1054 (2014). http://dx.doi.org/10.1038/nmat4069
  10. Zeleny, M., Sozinov, A., Straka, L., Björkman, T. and Nieminen, R. M., First-principles study of Co- and Cu-doped Ni 2MnGa along the tetragonal deformation path, Physical Review B 89, 184103 (2014). http://dx.doi.org/10.1103/PhysRevB.89.184103
  11. Algara-Siller, G., Severin, N., Chong, S.Y., Björkman, T., Palgrave, R.G., Laybourn, A., Antonietti, M., Khimyak, Y.Z., Krasheninnikov, A.V., Rabe, J.P., Kaiser, U, Cooper, A.I., Thomas, A., and Bojdys, M.J., Triazine-Based, Graphitic Carbon Nitride: a Two-Dimensional Semiconductor, Angewandte Chemie 53, 7580-7585 (2014). http://onlinelibrary.wiley.com/doi/10.1002/anie.201402191/abstract
  12. Anoshkin, I.V., Talyzin, A.V., Nasibulin, A.G., Krasheninnikov, A.V., Jiang, H., Nieminen, R.M., and Kauppinen, E.I., Coronene Encapsulation in Single‐Walled Carbon Nanotubes: Stacked Columns, Peapods, and Nanoribbons, ChemPhysChem 15, 1660-1665 (2014). http://dx.doi.org/10.1002/cphc.201301200
  13. Lin, Y.-C., Dumcenco, D.O., Komsa, H.-P., Niimi, Y., Krasheninnikov, A. V., Huang, Y.-S., and Suenaga, K., Properties of Individual Dopant Atoms in Single-Layer MoS2: Atomic Structure, Migration, and Enhanced Reactivity, Advanced Materials 26, 2857-2861 (2014). http://onlinelibrary.wiley.com/doi/10.1002/adma.201304985/abstract
  14. Komsa, H.-P., Berseneva, N., Krasheninnikov, A. V., and Nieminen, R. M., Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials, Physical Review X 4, 031044 (2014). http://link.aps.org/doi/10.1103/PhysRevX.4.031044
  15. Zubiaga, A., Tuomisto, F., Puska, M., Full-correlation single-particle positron potentials for a positron and positronium interacting with atoms, Physical Review A 89, 052707 (2014). http://arxiv.org/abs/1305.6809
  16. Inkinen, J., Niskanen, J., Sakko, A., Ruotsalainen, K.O., Pylkkänen, T., Galambosi, S., Hakala, M., Monaco, G., Hämäläinen, K., Huotari, S., Interplay between Temperature-Activated Vibrations and Nondipolar Effects in the Valence Excitations of the CO2 Molecule, The Journal of Physical Chemistry A 118, 3288-3294 (2014). http://pubs.acs.org/doi/abs/10.1021/jp5019058
  17. Sakko, A., Rossi, T.P., Nieminen, R.M., Dynamical coupling of plasmons and molecular excitations by hybrid quantum/classical calculations: time-domain approach, Journal of Physics: Condensed Matter 26, 315013 (2014). http://iopscience.iop.org/0953-8984/26/31/315013/article
  18. Ojanperä, A., Krasheninnikov, A.V., Puska, M.J., Electronic stopping power from first-principles calculations with account for core electron excitations and projectile ionization, Physical Review B 89, 035120 (2014). http://dx.doi.org/10.1103/PhysRevB.89.035120
  19. Marek, A., Blum, V., Johanni, R., Havu, V., Lang, B., Auckenthaler, T., Heinecke, A. Bungartz, H.-J., Lederer, H., The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science, Journal of Physics: Condensed Matter 26, 213201 (2014). http://dx.doi.org/10.1088/0953-8984/26/21/213201
  20. Susi, T., Kaukonen, M., Havu, P., Ljungberg, M.P., Ayala, P., and Kauppinen, E.I., Core level binding energies of functionalized and defective graphene, Beilstein Journal of Nanotechnology 5, 121-132 (2014). http://dx.doi.org/10.3762/bjnano.5.12
  21. Sakko, A., Rossi, T.P., Enkovaara, J., Nieminen, R.M., Atomistic approach for simulating plasmons in nanostructures, Applied Physics A 115, 427-431 (2014). http://link.springer.com/article/10.1007%2Fs00339-013-8034-3

2013 (29)

  1. Oikkonen, L.E., Ganchenkova, M.G., Seitsonen, A.P., Nieminen, R.M., Mass transport in CuInSe2 from first principles, Journal of Applied Physics 113, 133510 (2013). http://dx.doi.org/10.1063/1.4799064
  2. Bamidele, J., Brndiar, J., Gulans, A., Kantorovich, L., and ?tich, I., Critical Importance of van der Waals Stabilization in Strongly Chemically Bonded Surfaces: Cu(110):O, Journal of Chemimical Theory and Computation 9, 5578 (2013). http://pubs.acs.org/doi/abs/10.1021/ct400813d
  3. Hu, F.M., Wehling, T.O., Gubernatis, J.E., Frauenheim, T., and Nieminen, R.M., Magnetic impurity affected by spin-orbit coupling: Behavior near a topological phase transition, PHYSICAL REVIEW B 88, 045106 (2013). http://link.aps.org/doi/10.1103/PhysRevB.88.045106
  4. Björkman, T., Kurasch, S., Lehtinen, O., Kotakoski, J., Yazyev, O. V., Srivastava, A., Skakalova, V., Smet, J. H., Kaiser, U. and Krasheninnikov, A. V., Defects in bilayer silica and graphene: common trends in diverse hexagonal two-dimensional systems, Scientific Reports 3, 3482 (2013). http://www.nature.com/srep/2013/131211/srep03482/full/srep03482.html
  5. Ojanperä, A., Puska, M. J., and Lopez-Acevedo, O., First-Principles Study of Excited State Evolution in a Protected Gold Complex, Journal of Physical Chemistry C 117, 11837?11842 (2013). http://pubs.acs.org/doi/full/10.1021/jp4024684
  6. Malola, S., Lehtovaara, L., Enkovaara, J., and Häkkinen H., Birth of the Localized Surface Plasmon Resonance in Monolayer-Protected Gold Nanoclusters, ACS Nano 7, 10263-10270 (2013). http://pubs.acs.org/doi/abs/10.1021/nn4046634
  7. Komsa, H-P., Kurasch, S., Lehtinen, O., Kaiser, U., and Krasheninnikov, A.V., From point to extended defects in two-dimensional MoS2: Evolution of the atomic structre under electron irradiation, Physical Review B 88, 035301 (2013). http://link.aps.org/doi/10.1103/PhysRevB.88.035301
  8. Lehtinen, O., Kurasch, S., Krasheninnikov, A.V, and Kaiser, U., Atomic scale study of the life cycle of a dislocation in graphene from birth to annihilation, Nature Communications 4, 2098 (2013). http://dx.doi.org/10.1038/ncomms3098
  9. Blanc, N., Jean, F., Krasheninnikov, A.V., Renaud, G., Coraux, J., Strains Induced by Point Defects in Graphene on a Metal, Physical Review Letters 111, 085501 (2013). http://prl.aps.org/abstract/PRL/v111/i8/e085501
  10. Komsa, H-P. and Krasheninnikov, A.V., Electronic structures and optical properties of realistic transition metal dichalcogenide heterostructures from first principles, Physical Review B 88, 085318 (2013). http://link.aps.org/doi/10.1103/PhysRevB.88.085318
  11. Virkkala, V., Havu, V., Tuomisto, F., and Puska, M.J., Modeling Bi induced changes in electronic structures of GaAs1-xBix alloys, Physical Review B 88, 235201 (2013). http://prb.aps.org/abstract/PRB/v88/i23/e235201
  12. Monachesi, P., Björkman, T., Gashe, T., and Eriksson, O., Electronic structure and magnetic properties of Mn, Co, and Ni-substitution of Fe in Fe4N, Physical Review B 88, 054420 (2013). http://prb.aps.org/abstract/PRB/v88/i5/e054420
  13. Standop, S., Lehtinen, O.J., Herbig, C., Lewes-Malandrakis, G., Craes, F., Kotakoski, J., Michely, T., Krasheninnikov, A.V., and Busse, C., Ion Impacts on Graphene/Ir(111): Interface Channeling, Vacancy Funnels, and a Nanomesh, Nano Letters 13, 1948?1955 (2013). http://pubs.acs.org/doi/abs/10.1021/nl304659n
  14. Nair, R.R., Tsai, I.-L., Sepioni, M., Lehtinen, O., Keinonen, J., Krasheninnikov, A.V., Castro Neto A.H., Katsnelson, M.I., Geim, A.K., and Grigorieva I.V, Dual origin of defect magnetism in graphene and its reversible switching by molecular doping, Nature Communications 4, 2010 (2013). http://www.nature.com/ncomms/2013/130612/ncomms3010/full/ncomms3010.html
  15. Ferdaous Ben Romdhane, Torbjörn Björkman, Julio A. Rodríguez-Manzo, Ovidiu Cretu, Arkady V. Krasheninnikov, and Florian Banhart, In Situ Growth of Cellular Two-Dimensional Silicon Oxide on Metal Substrates, ACS Nano 7, 5175-5180 (2013). http://pubs.acs.org/doi/abs/10.1021/nn400905k
  16. Oikkonen, L.E., Ganchenkova, M.G., Seitsonen, A.P., Nieminen, R.M., Effect of sodium incorporation into CuInSe2 from first principles, Journal of Applied Physics 114, 083503 (2013). http://dx.doi.org/10.1063/1.4819105
  17. Ijäs, M., Havu, P., Harju, A., Interaction of chlorine with Stone-Wales defects in graphene and carbon nanotubes, and thermodynamical prospects of chlorine-induced nanotube unzipping, Physical Review B 87, 205430 (2013). http://prb.aps.org/abstract/PRB/v87/i20/e205430
  18. Virkkala, V., Havu, V., Tuomisto, F., Puska, M.J., Origin of band gap bowing in dilute GaAs1-xNx and GaP1-xNx alloys: a real-space view, Physical Review B 88, 035204 (2013). http://dx.doi.org/10.1103/PhysRevB.88.035204
  19. Inkinen, J., Sakko, A., Ruotsalainen, K., Pylkkänen, T., Niskanen, J., Galambosi, S., Hakala, M., Monaco, G., Huotari, S., and Hämäläinen, K., Temperature dependence of CO2 and N2 core-electron excitation spectra at high pressure, Physical Chemistry Chemical Physics 15, 9231-9238 (2013). http://dx.doi.org/10.1039/C3CP50512J
  20. Kaukonen, M., Krasheninnikov, A.V., Kauppinen, E., Nieminen, R.M., Doped graphene as a material for oxygen reduction reaction in hydrogen fuel cells: a computational study, ACS Catalysis 3, 159-165 (2013). http://pubs.acs.org/doi/abs/10.1021/cs300605t
  21. Berseneva, N., Gulans, A., Krasheninnikov A.V., Nieminen R.M., Electronic structure of boron-nitride sheets doped with carbon from advanced first-principles calculations, Physical Review B 87, 035404 (2013). http://prb.aps.org/abstract/PRB/v87/i3/e035404
  22. Kalbac, M., Lehtinen, O., Krasheninnikov, A.V., and Keinonen, J., Ion-irradiation-induced defects in isotopically-labeled two layered graphene: enhanced in-situ annealing of the damage, Advanced Materials 25, 1004 (2013). http://onlinelibrary.wiley.com/doi/10.1002/adma.201203807/abstract
  23. Sun, J.h., Hu, F. M., Tang, H. K., Guo, Wei, Lin, H. Q., Indirect exchange of magnetic impurities in zigzag graphene ribbon, JOURNAL OF APPLIED PHYSICS 113, 17B515 (2013). http://arxiv.org/abs/1211.1199
  24. Liu, B., Jiang, H., Krasheninnikov, A., Nasibulin, A.G., Ren, W., Liu, C., Kauppinen, E.I., and Cheng, H-M., Chirality-Dependent Reactivity of Individual Single-Walled Carbon Nanotubes, Small 9, 1379-1386 (2013). http://onlinelibrary.wiley.com/doi/10.1002/smll.201202761/full
  25. Sun, J.h., Hu, F. M., Tang, H. K., Lin, H. Q., Magnetic impurity in the vicinity of a vacancy in bilayer graphene, INTERNATIONAL JOURNAL OF MODERN PHYSICS B 27, 1362039 (2013). http://arxiv.org/abs/1210.8228
  26. Harju, A., Siro, T., Federici Canova, F., Hakala, S., Rantalaiho, T., Computational Physics on Graphics Processing Units, Lecture Notes in Computer Science 7782, 3-26 (2013). http://arxiv.org/abs/1210.7930
  27. Zubiaga, A., Tuomisto, F., and Puska, M.J., Study of unbound HePs using Exact Diagonalization technique, Materials Science Forum 733, pp. 38-42 (2013). http://dx.doi.org/10.4028/www.scientific.net/MSF.733.38
  28. Zubiaga, A., Tuomisto, F., and Puska, M.J., Exchange and correlation effects in the strongly interacting He-Ps system, Journal of Physics: Conference Series 443, 012004 (2013). http://iopscience.iop.org/1742-6596/443/1/012004/
  29. Lebègue, S., Björkman, T., Klintenberg, M., Nieminen, R.M., Eriksson, O., Two-Dimensional Materials from Data Filtering and Ab Initio Calculations, Physical Review X 3, 031002 (2013). http://link.aps.org/doi/10.1103/PhysRevX.3.031002

2012 (38)

  1. Martin Zeleny, Jozsef Hegedus, Adam S. Foster, David A. Drabold, Stephen R. Elliott and Risto M. Nieminen, Ab initio study of Cu diffusion in α-cristobalite, New Journal of Physics 14, 113029 (2012). https://doi.org/10.1088/1367-2630/14/11/113029
  2. Komsa, H-P., and Krasheninnikov A.V., Effects of confinement and environment on the electronic structure and exciton binding energy of MoS2 from first principles, Physical Review B (Rapid Communications) 86, 241201(R) (2012). http://prb.aps.org/abstract/PRB/v86/i24/e241201
  3. Komsa, H-P., and Krasheninnikov A.V., Two-dimensional Transition Metal Dichalcogenide Alloys: Stability and Electronic Properties, Journal of Physical Chemistry Letters 3, 3652 (2012). http://pubs.acs.org/doi/abs/10.1021/jz301673x
  4. Saloriutta, K., Uppstu, A., Harju, A., Puska, M.J., Ab-initio transport fingerprints for resonant scattering in graphene, Physical Review B 86, 235417 (2012). http://link.aps.org/doi/10.1103/PhysRevB.86.235417
  5. Hu, X, Zhang, W., Sun, L., and Krasheninnikov, A.V., Gold-embedded zigzag graphene nanoribbons as spin gapless semiconductors, Physical Review B 86, 195418 (2012). http://prb.aps.org/abstract/PRB/v86/i19/e195418
  6. Oikkonen, L.E., Ganchenkova, M.G., Seitsonen, A.P., Nieminen, R.M., Redirecting focus in CuInSe2 research towards selenium-related defects, Physical Review B 86, 165115 (2012).
  7. Susi, T., Kotakoski, J., Arenal, R., Kurasch, S., Jiang, H., Skakalova, V., Stephan, O., Krasheninnikov, A.V., Kauppinen, E.I., Kaiser, U., and Meyer, J.C., Atomistic Description of Electron Beam Damage in Nitrogen-Doped Graphene and Single-Walled Carbon Nanotubes, ACS Nano 6, 8837-8846 (2012). http://tfy.tkk.fi/nanomat/PDF%20publications/Susi_ACSNano_2011.pdf
  8. Björkman, Torbjörn, van der Waals density functional for solids, Physical Review B 86, 165109 (2012). http://link.aps.org/doi/10.1103/PhysRevB.86.165109
  9. Åhlgren, E.H., Kotakoski, J., Lehtinen, O., and Krasheninnikov, A.V., Ion irradiation tolerance of graphene as studied by atomistic simulations, Applied Physics Letters 100, 233108 (2012). http://apl.aip.org/resource/1/applab/v100/i23/p233108_s1
  10. Hu, X, Sun, L, and Krasheninnikov A.V., Tuning electronic and magnetic properties of zigzag graphene nanoribbons by large-scale bending, Applied Physics Letters 100, 263115 (2012). http://apl.aip.org/resource/1/applab/v100/i26/p263115_s1
  11. Komsa, H.-P., Kotakoski, J., Kurasch, S., Lehtinen, O., Kaiser, U., and Krasheninnikov, A.V., Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping, Physical Review Letters 109, 035503 (2012). http://prl.aps.org/abstract/PRL/v109/i3/e035503
  12. Oja, R., Tyunina, M., Yao, L., Pinomaa, T., Kocourek, T., Dejneka, A., Stupakov, O., Jelinek, M., Trepakov, V., van Dijken, S., Nieminen, R.M., d0 Ferromagnetic Interface between Nonmagnetic Perovskites, Physical Review Letters 109, 127207 (2012). http://link.aps.org/doi/10.1103/PhysRevLett.109.127207
  13. de Oteyza, D. G., Sakko, A., El-Sayed, A., Goiri, E., Floreano, L., Cossaro, A., Garcia-Lastra, J. M., Rubio, A., and Ortega, J. E., Inversed linear dichroism in F K-edge NEXAFS spectra of fluorinated planar aromatic molecules, Physical Review B 86, 075469 (2012). http://link.aps.org/doi/10.1103/PhysRevB.86.075469
  14. Senda, Y., Fujio, M., Shimamura, S., Blomqvist, J., and Nieminen, R.M., Fast convergence to equilibrium for long-chain polymer melts using a MD/continuum hybrid method, Journal of Chemical Physics 137, 154115 (2012). http://arxiv.org/abs/1205.6582
  15. Kaukonen, M., Nieminen, R., Simulated coating of carbon nanotube networks by a beam of carbon atoms, physica status solidi (b) 249, 317-323 (2012). http://dx.doi.org/10.1002/pssb.201100623
  16. Kurasch, S., Kotakoski, J., Lehtinen, O., Skakalova, V., Smet, J.H., Krill, C., Krasheninnikov, A.V., and Kaiser, U., Atom-by-Atom Observation of Grain Boundary Migration in Graphene, Nano Letters 12, 3168-3173 (2012). http://pubs.acs.org/doi/abs/10.1021/nl301141g
  17. Björkman, T., Gulans, A., Krasheninnikov, A.V. and Nieminen, R.M., Van der Waals bonding in layered compounds from advanced first-principles calculations, Physical Review Letters 108, 235502 (2012). http://link.aps.org/doi/10.1103/PhysRevLett.108.235502
  18. Virkkala, V., Havu, V., Tuomisto, F., and Puska, M.J., Native Point Defect Energetics in GaSb: enabling p-type conductivity of undoped GaSb, Physical Review B 86, 144101 (2012).
  19. Havu, P., Sillanpää, A, Runeberg, N., Tarus, J., Seppälä, E. T., and Nieminen, R. M., Effects of chemical functionalization on electronic transport in carbon nanobuds, Physical Review B 85, 115446 (2012).
  20. Björkman, T., Gulans, A., Krasheninnikov, A.V., Nieminen, R.M., Are we van der Waals ready?, Journal of Physics: Condensed Matter 24, 424218 (2012). http://iopscience.iop.org/0953-8984/24/42/424218
  21. Meyer, J.C., Eder, F., Kurasch, S., Skakalova, V., Kotakoski, J., Park, H.J., Roth, S., Chuvilin, A., Eyhusen, S., Benner, G., Krasheninnikov, A.V., and Kaiser, U., An accurate measurement of electron beam induced displacement cross sections for single-layer graphene, Physical Review Letters 108, 196102 (2012). http://prl.aps.org/abstract/PRL/v108/i19/e196102
  22. Huang, P.Y., Kurasch, S., Srivastava, A., Skakalova, V., Kotakoski, J., Krasheninnikov, A.V., Hovden, R., Mao, Q., Meyer, J.C., Smet, J.H., Muller, D.A., and Kaiser, U., Two-Dimensional Silica Glass on Graphene, Nano Letters 12, 1081 (2012). http://pubs.acs.org/doi/abs/10.1021/nl204423x
  23. Riikonen, S., Krasheninnikov, A.V., Halonen, L., and Nieminen, R.M., The Role of Stable and Mobile Carbon Adspecies in Copper-Promoted Graphene Growth, J. Phys. Chem. C 116, 5802 (2012). http://pubs.acs.org/doi/abs/10.1021/jp211818s
  24. Rodríguez-Manzo, J.A., Krasheninnikov, A.V., and Banhart, F., Engineering the atomic structure of carbon nanotubes by a focused electron beam: new morphologies at the sub-nanometer scale, ChemPhysChem 13, 2596 (2012). http://onlinelibrary.wiley.com/doi/10.1002/cphc.201101000/abstract
  25. Kaukonen, M., Gulans, A., Havu, P., and Kauppinen, E., Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations,, Journal of Computational Chemistry 33, 652-658 (2012). http://dx.doi.org/10.1002/jcc.22884
  26. Zubiaga, A., Tuomisto, F., and Puska, M.J., Matter-positronium interaction: An exact diagonalization study of the He atom - positronium system, Physical Review A 85, 052707:1-7 (2012).
  27. Ruokola, T., Ojanen, T., Theory of single-electron heat engines coupled to electromagnetic environments, Physical Review B 86, 035454 (2012). http://prb.aps.org/abstract/PRB/v86/i3/e035454
  28. Ijäs, M., Havu, P., Harju, A., Fracturing graphene by chlorination: A theoretical viewpoint, Physical Review B 85, 035440 (2012). http://link.aps.org/doi/10.1103/PhysRevB.85.035440
  29. Nair, R.R. ,Sepioni, M., Tsai, I.L., Lehtinen, O., Keinonen, J., Krasheninnikov, A.V., Thomson, T., Geim, A.K., Grigorieva, I.V., Spin-half paramagnetism in graphene induced by point defects, Nature Physics 8, 199 (2012). http://www.nature.com/nphys/journal/v8/n3/abs/nphys2183.html
  30. Kotakoski J., Santos-Cottin, D., and Krasheninnikov, A.V., Stability of graphene edges under electron beam: equilibrium energetics vs. dynamic effects,, ACS Nano 6, 671 (2012). http://pubs.acs.org/doi/abs/10.1021/nn204148h
  31. Hu, F. M., Gubernatis, J. E., Lin, Hai-Qing, Li, Yan-Chao, Nieminen, R. M., Behavior of a Magnetic Impurity in Graphene in the Presence of a Vacancy, Physical Review B 85, 115442 (2012). http://link.aps.org/doi/10.1103/PhysRevB.85.115442
  32. Lehtola, J., Hakala, M., Sakko, A., Hämäläinen, K., ERKALE -- A flexible program package for X-ray properties of atoms and molecules, Journal of Computational Chemistry 33, 1572-1585 (2012). http://onlinelibrary.wiley.com/doi/10.1002/jcc.22987/full
  33. Uppstu, A., Saloriutta, K., Harju, A., Puska, M., and Jauho, A.-P., Electronic transport in graphene-based structures: An effective cross section approach, Physical Review B 85, 041401(R) (2012). http://link.aps.org/doi/10.1103/PhysRevB.85.041401
  34. Virkkala, V., Havu, V., Tuomisto, F., and Puska, M.J., Hybrid functional study of band structures of GaAs1-xNx and GaSb1-xNx Alloys, Physical Review B 85, 085134:1-8 (2012).
  35. Ojanperä, A., Havu, V., Lehtovaara, L., and Puska, M., Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method, The Journal of Chemical Physics 136, 144103 (2012).
  36. Blomqvist, Janne, Lehman, Lauri, and Salo, Petri, CO adsorption on metal-oxide surfaces doped with transition-metal adatoms, Physica Status Solidi B 249, 1046-1057 (2012). http://dx.doi.org/10.1002/pssb.201147334
  37. Grånäs, O., Marco, I. D., Thunström, P., Nordström, L., Eriksson, O., Björkman, T., and Wills, J., Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: Methodology and applications, Computational Materials Science 55, 295-302 (2012). http://www.sciencedirect.com/science/article/pii/S092702561100646X
  38. Söderlind, Per and Grabowski, B. and Yang, L. and Landa, A. and Björkman, T. and Souvatzis, P. and Eriksson, O., High-temperature phonon stabilization of gamma-uranium from relativistic first-principles theory, Physical Review B 85, 060301 (2012). http://link.aps.org/doi/10.1103/PhysRevB.85.060301

2011 (33)

  1. Ma, Tianxing, Huang, Zhongbing, Hu, F. M., Lin, Hai-Qing, Pairing in graphene: A quantum Monte Carlo study, Physical Review B 84, 121410(R) (2011).
  2. Saloriutta, K., Hancock, Y., Kärkkäinen, A., Kärkkäinen, L., Puska, M.J., and Jauho, A.P., Electron Transport in Edge-Disordered Graphene Nanoribbons, Physical Review B 83, 205125 (2011).
  3. Vehviläinen, T. T., Ganchenkova, M. G., and Nieminen, R. M., Nanoporous carbon structures based on C20, Physical Review B 84, 125444 (2011). http://link.aps.org/doi/10.1103/PhysRevB.84.125444
  4. Vehviläinen, T. T., Ganchenkova, M. G., Oikkonen, L. E., and Nieminen, R. M., Hydrogen interaction with fullerenes: From C20 to graphene, Physical Review B 84, 085447 (2011). http://link.aps.org/doi/10.1103/PhysRevB.84.085447
  5. Borodin, V. A., Vehviläinen, T. T., Ganchenkova, M. G., and Nieminen, R. M., Hydrogen transport on graphene: Competition of mobility and desorption, Physical Review B 84, 075486 (2011). http://link.aps.org/doi/10.1103/PhysRevB.84.075486
  6. Blomqvist, Janne, Salo, Petri, First-principles study for the adsorption of segments of BPA-PC on α-Al2O3(0001), Physical Review B 84, 153410 (2011). http://arxiv.org/abs/1110.6009
  7. Lehtovaara, L., Havu, V., Puska, M., All-electron time-dependent density functional theory with finite elements: Time-propagation approach, The Journal of Chemical Physics 135, 154104 (2011).
  8. Hu, Feiming, Ma, Tianxing, Lin, Hai-Qing, Gubernatis, J.E., Magnetic impurities in graphene, Physical Review B 84, 075414 (2011). http://link.aps.org/doi/10.1103/PhysRevB.84.075414
  9. Oikkonen, L.E., Ganchenkova, M.G., Seitsonen, A.P., and Nieminen, R.M., Vacancies in CuInSe2: new insights from hybrid-functional calculations, Journal of Physics: Condensed Matter 23, 422202 (2011).
  10. Havu, P., Ijäs, M., Harju, A., Hydrogenated graphene on the silicon dioxide surface, Physical Review B 84, 205423 (2011). http://link.aps.org/doi/10.1103/PhysRevB.84.205423
  11. Folegati, P., Puska, M.J., Staab, T.E.M., Nano-structures in Al-based alloys, Journal of Physics: Conference Series 265, 012017 (2011).
  12. Kotakoski, J., Meyer, J.C., Kurasch, S., Santos-Cottin, D., Kaiser, U., and Krasheninnikov, A.V., Stone-Wales-type transformations in carbon nanostructures driven by electron irradiation, Phys. Rev. B 83, 245420 (2011). http://prb.aps.org/abstract/PRB/v83/i24/e245420
  13. Lehtinen, O., Nikitin, T., Krasheninnikov, A.V., Sun, L., Banhart, F., Khriachtchev, L., and Keinonen, J., Characterization of ion-irradiation-induced defects in multi-walled carbon nanotubes, New Journal of Physics 13, 073004 (2011). http://iopscience.iop.org/1367-2630/13/7/073004
  14. Berseneva, N., Krasheninnikov, A.V., and Nieminen, R.M., Mechanisms of post-synthesis doping of boron-nitride nanostructures with carbon from first-principles simulations, Phys. Rev. Lett. 107, 035501 (2011). http://prl.aps.org/abstract/PRL/v107/i3/e035501
  15. Ijäs, M., Havu, P., Harju, A., Pasanen, P., Spin-asymmetric graphene nanoribbons in graphane on silicon dioxide, Physical Review B 84, 041403 (2011). http://link.aps.org/doi/10.1103/PhysRevB.84.041403
  16. Hudl, M., Nordblad, P., Björkman, T., Eriksson, O., Häggström, L., and Sahlberg, M., Andersson, Y., Delczeg-Czirjak, E.-K., Vitos, L., Order-disorder induced magnetic structures of FeMnP0.75Si0.25, Physical Review B 83, 134420 (2011). http://link.aps.org/doi/10.1103/PhysRevB.83.134420
  17. Baarman, K., Eirola, T., Havu, V., Robust acceleration of self consistent field calculations for density functional theory, Journal of Chemical Physics 134, 134109 (2011). http://jcp.aip.org/resource/1/jcpsa6/v134/i13/p134109_s1
  18. Havu, P., Hashemi, M.J., Kaukonen, M., Seppälä, E. T., and Nieminen, R. M., Effect of gating and pressure on the electronic transport properties of crossed nanotube junctions: formation of a Schottky barrier, Journal of Physics: Condensed Matter 23, 112203 (2011).
  19. Gulans, A., Krasheninnikov, A. V., Puska, M. J., and Nieminen, R. M., Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study, Phys. Rev. B 84, 024114 (2011). http://prb.aps.org/abstract/PRB/v84/i2/e024114
  20. Hashemi, M.J., Sääskilahti, K., Puska, M.J., Local semiconducting transition in armchair carbon nanotubes: The effect of periodic Bi-site perturbation on electronic and transport properties of carbon nanotubes, Physical Review B 83, 115411 (2011).
  21. Björkman, Torbjörn, CIF2Cell: Generating geometries for electronic structure programs, Computer Physics Communications 182, 1183?1186 (2011). http://dx.doi.org/10.1016/j.cpc.2011.01.013
  22. Ruokola, T., Ojanen, T., Thermal conductance in a spin-boson model: Cotunneling and low-temperature properties, Physical Review B 83, 045417 (2011). http://link.aps.org/doi/10.1103/PhysRevB.83.045417
  23. Ruokola, T., Ojanen, T., Single-electron heat diode: Asymmetric heat transport between electronic reservoirs through Coulomb islands, Physical Review B 83, 241404 (2011). http://arxiv.org/abs/1102.4187
  24. Zelený, M., Friák, M., and Sob, M., Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path, Physical Review B 83, 184424 (2011). http://prb.aps.org/abstract/PRB/v83/i18/e184424
  25. Åhlgren H., Kotakoski J., Krasheninnikov, A.V., Atomistic simulations of the implantation of low energy boron and nitrogen ions into graphene, Phys. Rev. B 83, 115424 (2011). http://prb.aps.org/abstract/PRB/v83/i11/e115424
  26. Krasheninnikov, A.V., Nieminen R.M., Attractive interaction between transition-metal atom impurities and vacancies in graphene: a first-principles study, Theoretical Chemistry Accounts 129, 625 (2011). http://link.springer.com/article/10.1007/s00214-011-0910-3
  27. Nordlund, K., Bjorkas, C., Vortler, K., Lasa, A., Mehine, M., Meinander, A., and Krasheninnikov, A.V., Mechanism of swift chemical sputtering: comparison of Be/C/W dimer bond breaking, Nucl. Instr. and Meth. Phys. Res. B. 269, 1257 (2011). http://www.sciencedirect.com/science/article/pii/S0168583X1001013X
  28. Zugarramurdi, A., Borisov, A.G., Zabala, N., Chulkov, E.V., and Puska, M.J., Clustering and conductance in breakage of sodium nanowires, Physical Review B 83, 035402 (10 pages) (2011).
  29. Czekala, P. T., Lin, H., Hofer, W. A., and Gulans, A., Acetylene adsorption on silicon (100)-(4×2) revisited, Surface Science 605, 1341-1346 (2011). http://www.sciencedirect.com/science/article/pii/S0039602811001269
  30. Tyunina, M., Oja, R., Plekh, M., Nieminen, R. M., Dielectric properties of NaNbO3:SrTiO3 interface nanolayer, Journal of Applied Physics 109, 014103 (2011).
  31. Banhart, F., Kotakoski,J., Krasheninnikov, A.V., Structural defects in graphene, ACS Nano 5, 26 (2011). http://pubs.acs.org/doi/abs/10.1021/nn102598m
  32. Lehtinen, O., Kotakoski, J., Krasheninnikov, A.V., and Keinonen, J., Controlled modification of graphene morphology with ion irradiation, Nanotechnology 22, 175306 (2011). http://iopscience.iop.org/0957-4484/22/17/175306
  33. Kotakoski,J., Krasheninnikov, A.V., Kaiser U., and Meyer J.C., From point defects in graphene to two-dimensional amorphous carbon, Phys. Rev. Lett. 106, 105505 (2011). http://prl.aps.org/abstract/PRL/v106/i10/e105505

2010 (27)

  1. Agoston, P., Körber, C., Klein, A., Puska, M.J., Nieminen, R.M., and Albe, K., Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology, Journal of Applied Physics 108, 053511 (6 pages) (2010). http://jap.aip.org/resource/1/japiau/v108/i5/p053511_s1
  2. Gosalvez, M. A.; Xing, Y.; Sato, K.; and Nieminen, R. M., Octree-search Kinetic Monte Carlo, Sensors and Actuators A: Physical A159, pp. 64-68 (2010). http://dx.doi.org/10.1016/j.sna.2010.02.003
  3. Havu, P., Blum, V., Havu, V., Rinke, P., and Scheffler, M., Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory, Physical Review B 82, 161418 (2010). http://prb.aps.org/abstract/PRB/v82/i16/e161418
  4. Holmström, E., Toikka, L., Krasheninnikov, A.V., and Nordlund. K., Response of mechanically strained nanomaterials to irradiation: Insight from atomistic simulations, Physical Review B 82, 045420 (2010). http://prb.aps.org/abstract/PRB/v82/i4/e045420
  5. Kotakoski, J., Jin, C.H., Lehtinen, O., Suenaga, K., and Krasheninnikov, A.V., Electron knock-on damage in hexagonal boron nitride monolayers, Physical Review B 82, 113404 (2010). http://prb.aps.org/abstract/PRB/v82/i11/e113404
  6. Cretu, O., Krasheninnikov, A.V., Rodríguez-Manzo, J., Sun, L., Nieminen, R.M., and Banhart, F., Migration and localization of metal atoms on strained graphene, Phys. Rev. Lett. 105, 196102 (2010). http://prl.aps.org/abstract/PRL/v105/i19/e196102
  7. Riikonen, S., Krasheninnikov, A.V., and Nieminen, R.M., Sub-monolayers of carbon on alpha-iron facets: an ab-initio study, Physical Review B 82, 125459 (2010). http://prb.aps.org/abstract/PRB/v82/i12/e125459
  8. Gerber, I.C., Krasheninnikov, A.V., Foster, A.S., and Nieminen, R.M., Ab inito study of magnetic coupling between carbon adatoms on carbon-based nanostructures, New J. Phys. 12, 113021 (2010). http://iopscience.iop.org/1367-2630/12/11/113021
  9. Foury-Leylekian, Pascale; Pouget, Jean-Paul; Lee, Young-Joo; Nieminen, Risto M.; Ordejon, Pablo; and Canadell, Enric, Density-wave instability in α-(BEDT-TTF)2KHg(SCN)4 studied by x-ray diffuse scattering and by first-principles calculations, Physical Review B: Condensed Matter and Materials Physics 82, 134116/1-134116/14 (2010). http://dx.doi.org/10.1103/PhysRevB.82.134116
  10. Enkovaara, J. and the GPAW collaboration, Electronic structure calculations with GPAW: A real-space implementation of the projector augmented-wave method, Journal of Physics: Condensed Matter 22, 253202 (2010).
  11. Hancock, Y., Uppstu, A., Saloriutta, K., Harju, A., and Puska, M.J., Generalized tight-binding transport model for graphene nanoribbon-based systems, Physical Review B 81, 245402 (2010). http://link.aps.org/doi/10.1103/PhysRevB.81.245402
  12. Tyunina, M., Narkilahti, J., Plekh, M., Oja, R., Nieminen, R.M., Dejneka, A., Trepakov, V., Evidence for Strain-Induced Ferroelectric Order in Epitaxial Thin-Film KTaO3, Physical Review Letters 104, 227601 (2010).
  13. Kaer, P., Nielsen, T. R., Lodahl, P., Jauho, A. P., and Mork, J., Non-Markovian photon-assisted pure dephasing processes in, Physical Review Letters 104, 157401 (2010).
  14. Krasheninnikov, A.V., Nordlund, K., Ion and electron irradiation-induced effects in nanostructured materials, Journal of Applied Physics (Applied Physics Reviews) 107, 071301 (2010). http://jap.aip.org/resource/1/japiau/v107/i7/p071301_s1
  15. Lehtinen, O., Kotakoski, J., Krasheninnikov, A.V., Tolvanen, A., Nordlund, K. and Keinonen, J., Effects of ion bombardment on a two-dimensional target: Atomistic simulations of graphene irradiation, Physical Review B 81, 153401 (2010). http://prb.aps.org/abstract/PRB/v81/i15/e153401
  16. Rodriguez-Manzo, J.A., Tolvanen, A., Krasheninnikov, A.V., Nordlund, K., Demortiere, A., and Banhart, F., Defect-induced junctions between single- or double-wall carbon nanotubes and metal crystals, Nanoscale 2, 901 (2010). http://pubs.rsc.org/en/content/articlelanding/2010/nr/c0nr00098a
  17. Riikonen, S., Foster, A.S., Krasheninnikov, A.V., and Nieminen, R.M., Boron nitride formation on magnesium: an ab-initio study, Physical Review B 81, 125442 (2010). http://prb.aps.org/abstract/PRB/v81/i12/e125442
  18. Lehtinen, O., Nikitin, T., Krasheninnikov, A.V., Litao Sun, Khriachtchev, L., Banhart, F., Terao, T., Golberg, D., and Keinonen, J., Ion irradiation of multi-walled boron nitride nanotubes, Physica Status Solidi C 4, 1256 (2010). http://onlinelibrary.wiley.com/doi/10.1002/pssc.200982956/abstract
  19. Wei Zhang, Litao Sun, Zijian Xu, Krasheninnikov, A.V., Ping Huai, Zhiyuan Zhu, and Banhart, F., Migration of gold atoms in graphene ribbons: Role of the edges, Physical Review B 81, 125425 (2010). http://prb.aps.org/abstract/PRB/v81/i12/e125425
  20. Tolvanen, A., Krasheninnikov, A.V., Kuronen, A., and Nordlund, K., Effect of iron nanoparticle geometry on the energetics of carbon interstititals, Physica Status Solidi C 4, 1274 (2010). http://onlinelibrary.wiley.com/doi/10.1002/pssc.200982959/abstract
  21. Makkonen, I., Snicker, A., Puska, M.J., Mäki, J.-M., and Tuomisto, F., Positrons as interface-sensitive probes of polar semiconductor heterostructures, Physical Review B 82, 041307(R) (2010). http://link.aps.org/doi/10.1103/PhysRevB.82.041307
  22. Markussen, T., Rurali, R., Cartoixà, X., Jauho, A. P., and Brandbyge, M., Scattering cross section of metal catalyst atoms in silicon nanowires, Physical Review B 81, 125307 (2010).
  23. Ganchenkova, Maria; Nieminen, Risto, Mechanical Properties of Silicon Microstructures, Handbook of Silicon Based MEMS Materials and Technologies No. ch. 11, pp. 179-219 (2010). http://dx.doi.org/10.1016/B978-0-8155-1594-4.00011-5
  24. Degtyarenko, I., Nieminen, R.M., Dynamics of biomolecules from first principles, Nanoclusters: A Bridge Across Disciplines 1, 557-573 (2010). http://dx.doi.org/10.1016/B978-0-444-53440-8.00015-X
  25. Johnston, K., Gulans, A., Verho, T., and Puska, M.J., Adsorption structures of phenol on the Si(001)-(2×1) surface calculated using density functional theory, Physical Review B 81, 235428 (2010). http://link.aps.org/doi/10.1103/PhysRevB.81.235428
  26. Koponen, L., Tunturivuori, L., Puska, M.J., and Hancock, Y., Tunability of the optical absorption in small silver cluster-polymer hybrid systems, Journal of Chemical Physics 132, 214301 (2010).
  27. Mura, M., Gulans, A., Thonhauser, T., and Kantorovich, L., Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface, Physical Chemistry Chemical Physics 12, 4759 - 4767 (2010). http://www.rsc.org/publishing/journals/CP/article.asp?doi=B920121A

2009 (36)

  1. Ganchenkova, M.G. and Nieminen, R.M., Mechanical properties of Si microstructures, Handbook of Silicon Based MEMS Materials 1, 1 (2009).
  2. Rodriguez-Manzo, J.A., Janowska, I., Pham-Huu,C., Tolvanen, A., Krasheninnikov,A.V., Nordlund,K., and Banhart F., Growth of Single-Walled Carbon Nanotubes from Sharp Metal Tip, Small 5, 2710 (2009).
  3. Riikonen, S., Foster, A.S., Krasheninnikov, A.V., and Nieminen R.M., Computational study of boron nitride nanotube synthesis: How catalyst morphology stabilizes the boron nitride bond, Physical Review B 80, 155429 (2009).
  4. Nieminen, R.M:, Issues in first-principles calculations for defects in semiconductors and oxides, Modelling and Simulation in Materials Science and Engineering 17, 084001 (2009).
  5. Gosalvez, M., Xing, Y., Sato, K., Nieminen, R.M., Discrete and continous cellular automata for the simulation of propagating surfaces, Sensors and Actuators A 155, 93 (2009).
  6. Oja, R., Nieminen, R.M., Modelling charge-imbalanced NaNb03/SrTi03 superlattices: lattice relaxation and metallicity, Physical Review B 80, 205420 (2009).
  7. Kacprzak, K. A., Lehtovaara, L., Akola, J., Lopez-Acevedo, O., Hakkinen, H., A density functional investigation of thiolate-protected bimetal PdAu24(SR)(18)(z) clusters: doping the superatom complex, Physical Chemistry Chemical Physics 11, 7123-7129 (2009).
  8. Markussen T., M. Brandbyge, and A. P. Jauho, Surface decorated silicon nanowires: a route to high-ZT thermoelectrics, Physical Review Letters 103, 055502 (2009).
  9. Engelund, M., Brandbyge, M., and Jauho, A. P., Atomistic Theory for Damping of Vibrational Modes in Mono-Atomic Gold Chains, Physical Review B 80, 045427 (2009).
  10. Fürst, J. A., J. G. Pedersen, C. Flindt, N. A. Mortensen, M. Brandbyge, T. G. Pedersen, and A. P. Jauho, Electronic properties of graphene antidot lattice, New Journal of Physics 11, 095020 (2009).
  11. Fürst, J. A., T. G. Pedersen, M. Brandbyge, and A. P. Jauho, DFT study of graphene antidot lattices: the roles of geometry relaxation and spin, Physical Review B 80, 115117 (2009).
  12. Vázquez, H., P. Jelinek, M.Brandbyge, A. P. Jauho, and F. Flores, Corrections to the Density-Functional Theory electronic spectrum: copper phthalocyanine, Applied Physics A 95, 257-263 (2009).
  13. Markussen, T., Jauho A. P., and Brandbyge, M., Electron- and phonon transport in silicon nanowires: an atomistic approach to thermoelectric properties, Physical Review B 79, 035415 (2009).
  14. Ágoston, P., Albe, K., Nieminen, R.M., and Puska, M.J., Intrinsic n-type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2, and ZnO, Physical Review Letters 103, 245501 (4 pages) (2009).
  15. Oja, R., and Nieminen, R. M., Modeling charge-imbalanced NaNbO3/SrTiO3 superlattices: Lattice relaxation and metallicity, Physical Review B 80, 205420 (2009).
  16. Jauho, A.-P.; Markussen, T and Brandbyge, M., Electron and phonon transport in silicon nanowires: Atomistic approach to thermoelectric properties, Physical Review B 79, 035415 (2009).
  17. Biniukova, S.Yu., Ganchenkova, M.G., Kilpeläinen, S., Tuomisto, F., and Chernov, I.I., Effect of carbon on vacancy defect concentration in model iron alloys, Perspektivnyje materialy No. 6, pp. 49-56 (2009).
  18. Gulans, A., Puska, M. J., and Nieminen, R. M., Linear-scaling self-consistent implementation of the van der Waals density functional,, Physical Review B 79, 201105 (4 pages) (2009). http://link.aps.org/abstract/PRB/v79/e201105
  19. Pakarinen, O. H., Mativetsky, J. M., Gulans, A., Puska, M. J., Foster, A. S., and Grutter, P., Role of van der Waals forces in the adsorption and diffusion of organic molecules on an insulating surface, Physical Review B 80, 085401 (2009). http://link.aps.org/abstract/PRB/v80/e085401
  20. Houmark, J., Nielsen, T. R., Mörk, J., and Jauho, A.P., Comparison of EIT schemes in semiconductor quantum dot structures: Impact of many-particle interactions, Physical Review B 79, 115420 (2009).
  21. Koponen, L., Tunturivuori, L.O., Puska, M.J., and Nieminen, R.M., Effect of the surrounding oxide on the photoabsorption spectra of Si nanocrystals, Physical Review B 79, 235332 (2009).
  22. Hulman, M., Skakalova, V., Krasheninnikov, A.V., and Roth S., Effects of ion beam heating onRaman spectra of single-walled carbon nanotubes, Applied Physics Letters 94, 071907 (2009). http://apl.aip.org/resource/1/applab/v94/i7/p071907_s1
  23. Tolvanen, A., Buchs, G., Ruffieux, P., Groning, P., Groning, O., and Krasheninnikov, A.V., Modifying the electronic structure of semiconducting carbon nanotubes by Ar ion irradiation, Physical Review B 79, 125430 (2009).
  24. Krasheninnikov, A.V., Lehtinen, P.O., Foster, A.S., Pyykko, P., and Nieminen R.M., Embedding transition-metal atoms in graphene: Structure, bonding, and magnetism, Physical Review Letters 102, 126807 (2009).
  25. Vehviläinen T., Salo, P., Ala-Nissila, T., and Ying, S.C., Electronic properties of H on vicinal Pt surfaces: First-principles study, Physical Review B 80, 035403 (7 pages) (2009). http://arxiv.org/abs/0903.0288
  26. Lehtovaara, Lauri, Havu, Ville, and Puska, Martti, All-electron density functional theory and time-dependent density functional theory with high-order finite elements, Journal of Chemical Physics 131, 054103 (2009). http://link.aip.org/link/?JCPSA6/131/054103/1
  27. Ruokola, T., Ojanen, T., Jauho, A.-P., Thermal rectification in nonlinear quantum circuits, Physical Review B 79, 144306 (2009). http://link.aps.org/doi/10.1103/PhysRevB.79.144306
  28. Blomqvist, J., Salo, P., Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111) and α-Al2O3(0001) surfaces: A first-principles study, Journal of Physics: Condensed Matter 21, 225001 (2009). http://arxiv.org/abs/0903.4306
  29. Laaksonen, K., Ganchenkova, M.G., and Nieminen, R.M., Vacancies in wurtzite GaN and AlN, Journal of Physics.: Condensed Matter 21, 015803 (2009). http://stacks.iop.org/0953-8984/21/015803
  30. Havu, V., Blum, V., Havu, P., and Scheffler, M., Efficient O(N) Integration For All-Electron Electronic Structure Calculation Using Numeric Basis Functions, Journal of Computational Physics 228, pp. 8367-8379 (2009).
  31. Ganchenkova, M.G., Oikkonen, L.E., Borodin, V.A., Nicolaysen, S., Nieminen, R.M., Vacancies and E-centers in silicon as multisymmetry defects, Materials Science and Engineering B 159-160, 107-111 (2009). http://dx.doi.org/10.1016/j.mseb.2008.10.040
  32. Vehviläinen, T., Ganchenkova, M.G., Borodin, V.A. and Nieminen,R.M., Multiscale study of hydrogen diffusion and clustering on carbon nanotube, Journal of Nanoscience and Nanotechnology 9, 4246 (2009).
  33. Vehviläinen, T., Ganchenkova, M.G., Nieminen, R.M., C20-Based Polymers: electronic and elastic properties and stability studies, Journal of Nanoscience and Nanotechnology 9, 4367 (2009).
  34. Ganchenkova, M.G., Vladimirov, P.V., and Borodin, V.A., Vacancies, Interstitials And Gas Atoms In Beryllium: Ab Initio Study, Journal of Nuclear Materials 386-388, 79-81 (2009). http://dx.doi.org/10.1016/j.jnucmat.2008.12.063
  35. Ganchenkova, M.G., Borodin, V.A., Nieminen, R.M., Hydrogen in beryllium: solubility, transport and trapping, Physical Review B 79, 134101 (11 pages) (2009).
  36. Pedersen, T. G., Jauho, A. P., and Pedersen, K., Optical response and excitons in gapped graphene, Physical Review B 79, 113406 (2009).

2008 (40)

  1. Degtyarenko, I., Biarnés, X., Nieminen, R.M., Rovira, C., Density-functional molecular dynamics studies of biologically relevant iron and cobalt complexes with macrocyclic ligands, Coordination Chemistry Reviews 252, 1497-1513 (2008). http://dx.doi.org/10.1016/j.ccr.2007.10.022
  2. Jalkanen, K.J.; Degtyarenko, I.M.; Nieminen, R.M.; Cao, X.; Nafie, L.A.; Zhu, F.; Barron, L.D., Role of hydration in determining the structure and vibrational spectra of L-alanine and N-acetyl L-alanine N-methylamide in aqueous solution: a combined theoretical and experimental approach, Theoretical Chemistry Accounts 119, 191-210 (2008). http://dx.doi.org/10.1007/s00214-007-0361-z
  3. Sun, L.; Krasheninnikov, A. V.; Ahlgren, T.; Nordlund, K.; Banhart, F., Plastic deformation of single nanometer-sized crystals, Physical Review Letters 101, pp. 156101-156104 (2008).
  4. Markussen, T.; Jauho, A.-P.; Brandbyge, M., Heat Conductance Is Strongly Anisotropic for Pristine Silicon Nanowires, Nano Letters 8, 3771-3775 (2008).
  5. Ganchenkova, M.G., Vehviläinen, T.T., Nieminen, R.M.,, Quasigraphite: Density functional theory based predictions of a structure and its properties (selected for), Virtual Journal of Nanoscale Science and Technology 18, 5 pages (2008). http://scitation.aip.org/dbt/dbt.jsp?KEY=VIRT01&Volume=18&Issue=22
  6. Jonston, K., Kleis, J., Lundqvist, B.I., Nieminen, R.M., Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory, Physical review B 77, 121404 (4 pages) (2008).
  7. Hancock, Y., Saloriutta, K., Uppstu, A., Harju, A., and Puska, M.J., Spin-Dependence in Asymmetric, V-Shaped-Notched Graphene Nanoribbons, Journal of Low Temperature Physics 153, 393-398 (2008). http://www.springerlink.com/content/8873kx3604152318
  8. Pedersen, T.G., Flindt, C:, Pedersen, J., Jauho, A. P., Mortensen, N. A., Pedersen, K., Optical properties of graphene antidot lattices, Physical Review B 77, 245431 (2008). arXiv:0806.0227
  9. Xiao, S., Mortensen, N. A., Jauho, A. P., Nanostructure design for surface-enhanced Raman spectroscopy -- prospects and limits, Journal of the European Optical Society 3, 08022 (2008). arXiv:0806.2534
  10. Rurali, R., Markussen, T., Sune, J., Brandbyge, M., Jauho, A. P., Ab initio theory for charged impurity scattering in silicon nanowires, Nano Letters 8, pp. 2825-2828 (2008).
  11. Souza, F. M., Jauho, A. P., and Egues, J. C., Spin-polarized current and shot noise in the presence of spin flip in a quantum dot calculated with nonequilibrium Green´s functions, Physical Review B 78, 155303 (2008).
  12. Lehtinen, O., Sun, L., Nikitin, T., Krasheninnikov, A.V., Khriachtchev, L., Rodriguez-Manzo, J.A., Terrones, M., Banhart, F., and Keinonen, J., Irradiation of carbon nanotubes encapsulating cobalt crystals, Physica E 40, 2618-2621 (2008).
  13. Ganchenkova, M.G., Vehviläinen, T.T., Nieminen, R.M., Quasigraphite: Density functional theory based predictions of a structure and its properties, Physical Review B 78, 195421 (2008).
  14. Ganchenkova, M.G., Laaksonen, K., Borodin V.A., and Nieminen, R.M., Modeling of compositional instability in wurtzite GaInN, Physical Review B 77, 075207 (2008).
  15. Ruault M.-O., Borodin V.A. Ganchenkova M.G., Fortuna F., Nucleation and growth of cobalt disilicide precipitates during in-situ TEM implantation and annealing, Journal of Applied Physics 104, 033527 (2008).
  16. Ogando, E., Zabala, N., Chulkov, E.V., Puska, M.J., Role of quantum-well states and resonances in the stability of metallic overlayers, Journal of Physics, Condensed Matter 20, 315002 (8 pages) (2008).
  17. Oja, R., Johnston, K., Frantti, J., Nieminen, R.M., Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3, Physical Review B 78, 094102 (2008).
  18. Pedersen, Thomas G.; Flindt, Christian; Pedersen, Jesper; Mortensen, Niels A.; Jauho, Antti-Pekka; and Pedersen, Kjeld, Graphene Antidot Lattices - Designed Defects and Spin Qubits, Physical Review Letters 100, 136804 (2008).
  19. Ojanen, T. and Jauho, A. P., Mesoscopic photon heat transistor, Physical Review Letters 100, 155902 (2008).
  20. Flindt, C.; Novotný, T.; Braggio, A.; Sassetti, M.; and Jauho, A. P., Counting statistics of non-Markovian quantum stochastic processes,, Physical Review Letters 100, 150601 (2008).
  21. Houmark, J.; Jauho, A. P.; Nielsen, T. R.; and Mork, J., Influence of many-particle interactions on slow-light phenomena in quantum dots, Journal of Physics: Conference Series 107, 012005 (2008).
  22. Pedersen, J., Flindt, C., Mortensen, N.A., and Jauho, A.P., Designed defects in 2D antidot lattices for quantum information processing, Physica E 40, 1075 (2008).
  23. Pedersen, J.,Flindt, C., Mortensen, N. A., and Jauho, A. P., Spin qubits in a scalable antidot lattice, Physical Review B 77, 045325 (2008).
  24. Walter, M., Häkkinen, H., Lehtovaara, L., Puska, M.J., Enkovaara, J., Rostgaard, C., and Mortensen, J.J., Time-dependent density-functional theory in the projector augmented-wave method, Journal of Chemical Physics 128, 244101 (10 pages) (2008).
  25. Koponen, L., Puska, M.J., and Nieminen, R.M., Photoabsorption spectra of small fullerenes and Si-heterofullerenes, Journal of Chemical Physics 128, 154307 (2008).
  26. Jalkanen, K.J., Gale J.D., Lassen, P. R., Hemmingsen, L., Rodarte A., Degtyarenko, I.M., Nieminen, R.M., Christensen S.B., Knapp-Mohammady, M. and Suhai, S., A configurational and conformational study of Aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies, Theoretical Chemistry Accounts 119, 177-190 (2008). http://dx.doi.org/10.1007/s00214-007-0390-7
  27. Hynninen, T., Gosálvez, M. A., Foster A. S., Tanaka, H., Sato, K., Uwaha, M., and Nieminen, R. M., Effect of Cu impurities on wet etching of Si(110): formation of trapezoidal hillocks, New Journal of Physics 10, 013033 (19pp) (2008). http://www.iop.org/EJ/abstract/1367-2630/10/1/013033/
  28. Joswig, J.-O., Tunturivuori, L.O., and Nieminen R.M., Photoabsorption in sodium clusters on the basis of time-dependent density-functional theory, Journal of Chemical Physics 128, 014707 (6 pages) (2008). http://dx.doi.org/10.1063/1.2814161
  29. Krasheninnikov A. V., Atomistic computer simulations of irradiation-induced effects in nanostructured carbon materials, J. Comp. Theor. Nanosci. 5, 1828-1851 (2008).
  30. Degtyarenko, I.M., Jalkanen, K.J., Gurtovenko, A.A., and Nieminen, R.M., The aqueous and crystalline forms of L-alanine zwitterion: a density functional computational study, Journal of Computational and Theoretical Nanoscience 5, 277-285 (2008). http://dx.doi.org/10.1166/jctn.2008.003
  31. Jäykkä, J., Hietarinta, J., and Salo, P., Topologically nontrivial configurations associated with Hopf charges investigated in the two-component Ginzburg-Landau model, Physical Review B 77, 094509 (9 pages) (2008). http://arxiv.org/pdf/cond-mat/0608424
  32. Skakalova, V.; Kaiser, A.B.; Dettlaff, U.; Arstila, K.; Krasheninnikov, A.V.; Keinonen, J.; and Roth, S., Properties of C4+ irradiated single-walled carbon nanotube paper, Physica Status Solidi 245, 2280-2283 (2008).
  33. Laaksonen, K.; Komsa, H.P.; Rantala, T.T.; Nieminen, R.M., Nitrogen interstitial defects in GaAs, Journal of Physics, Condensed Matter 20, 235231 (2008).
  34. Fürst, J.A.; Brandbyge, M.; Jauho, A.P.; Stokbro, K., Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatoms, Physical Review B 78, 195405 (2008).
  35. Gosalvez, M.A.; Xing, Y.; Sato, K.; Nieminen, R.M., Atomistic methods for the simulation of evolving surfaces, Journal of micromechanics and microengineering 18, 055029 (2008).
  36. Frantti, J., Notes of the recent structural studies on lead zirconate titanate, Journal of physical chemistry b 112, pp. 6521-6535 (2008).
  37. Frantti, J.; Fujioka, Y.; Nieminen, R. M., The effect of hydrostatic pressure on the structural and piezoelectric properties of PbTiO3. XXI IUCr Congress, 23-31 August 2008, Osaka, Japan, Acta Cryst. A64, (2008).
  38. Frantti, J.; Fujioka, Y.; Nieminen, R. M., Evidence against the polarization rotation model of piezoelectric perovskites at the morphotropic phase boundary, Journal of Physics. Condensed Matter 20, pp. 472203-272206 (2008).
  39. Fujioka, Y.; Frantti, J.; Lantto, V.; Saukko, S.; Nieminen, R. M., Computational and experimental studies of the phase transitions of WO3. XXI IUCr Congress, 23-31 August 2008, Osaka, Japan, Acta Cryst. A64, (2008).
  40. Fujioka, Yukari; Frantti, Johannes; Nieminen, Risto M., Electronic energy band structure of the double perovskite Ba2MnWO6, Journal of physical chemistry b 112, pp. 6742-6746 (2008).

2007 (25)

  1. Markussen, T.; Rurali, R.; Brandbyge, M. and Jauho, A.-P., Scaling theory put into practice: First-principles modeling of transport in doped silicon nanowires, Physical Review Letters 99, 076803 (2007).
  2. Krasheninnikov A. V., Foster A.S. and Nieminen R.M., Comment on "Paired Gap states in a SemiconductingCarbon Nanotube: Deep and Shallow Levels", Phys. Rev. Lett. XX, in press (2007).
  3. Tolvanen A., Kotakoski, J., Krasheninnikov, A.V., and Nordlund, K., Relative abundance of single and double vacancies in irradiated single-walled carbon nanotubes, Appl. Phys. Lett. XX, in press (2007).
  4. Borisov, A.G., Hakala, T., Puska, M.J., Silkin, V.M., Zabala, N., Chulkov, E.V., and Echenique, P.M., Image potential states supported on metallic nanoislands, Physical Review B 76, 121402(R) (4 pages) (2007).
  5. Nagy, I., Puska, M.J., and Zabala, N, Electron-electron interaction in two-dimensional electron gas: Bound states at low densities, Physical Review B 75, 233105 (4 pages) (2007).
  6. Krasheninnikov A.V. , Miyamoto Y. , and Tomanek D., Role of electronic excitations in ion collisions with carbon nanostructures, Physical Review Letters 99, 016104 (2007).
  7. Krasheninnikov A. V. and Banhart F., Engineering of nanostructured carbon materials with electron or ion beams, Nature Materials 6, 723-733 (2007).
  8. Buchs, G., Krasheninnikov, A.V., Ruffieux P., Groning, P., Foster, A.S., Nieminen, R.M., and Groning, O., Creation of paired electron states in the gap of semiconducting carbon nanotubes by correlated hydrogen adsorption, New J Phys. 9, 275 (2007).
  9. Kotakoski, J., Krasheninnikov, A.V., and Nordlund, K., Atomistic simulations of irradiation effects in carbon nanotubes: an overview, Rad. Eff. and Def. in Solids 162, 1570 (2007).
  10. Nasibulin, A. G., Pikhitsa, P.V., Jiang, H., Brown, D.P., Krasheninnikov, A.V., Anisimov, A.S., Queipo, P., Moisala, A., Gonzalez, D., Lientschnig, G., Hassanien, A., Shandakov, S.D., Lolli, G., Resasco, D.E.,Choi, M., Tomanek, D., and Kauppinen, E.I., A novel hybrid carbon material, Nature Nanotechnology 2, 156-161 (2007). http://www.fyslab.hut.fi/nanomat/PDF%20publications/nnano.2007.37.print.pdf
  11. Ganchenkova, M.G. , and Borodin, V.A., Ab initio study of small vacancy complexes in beryllium, Physical Review B 75, 05410 (2007).
  12. Laaksonen, K.; Gorczyca, I.; Christensen, N.E.; Svane, A. and Nieminen, R.M., Electronic band structure of InxGa1-xN under pressure, Acta Physica Polonica A 112, 203 (2007).
  13. Nieminen, R.M.; Gonzalez, E.A.; Jasen, P.V.; Brizuela, G.; Juan, A., The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy, Physica status solidi B 244, 3684 (2007).
  14. Souza, F.M., Leao, S. A., Gester, R. M., Jauho, A. P., Transient charging and discharging of spin-polarized electrons in a quantum dot, Phys. Rev. B 76, 125318 (2007). arXiv:0704.3598
  15. Makkonen, I. and Puska, M.J., Energetics of positron states trapped at vacancies in solids, Physical Review B 76, 054119 (10 pages) (2007). http://link.aps.org/abstract/PRB/v76/e054119
  16. Jaatinen, S., and Salo, P., Multiscale modeling of oxidation, CSCnews 19, 18-19 (2007).
  17. Koponen, L., Tunturivuori, L., Puska, M.P. and Nieminen, R.M., Photoabsorption spectra of boron nitride fullerene-like structures, Journal of Chemical Physics 126, 214306 (2007).
  18. Jaatinen, S., Rusanen M., and Salo P., A multi-scale Monte Carlo study of oxide structures on the Cu(100) surface, Surface Science 601, 1813-1821 (2007).
  19. Hakala, T., Puska, M. J., Borisov, A. G., Silkin, V. M. Zabala, N., and Chulkov, E. V., Excited states of Na nanoislands on the Cu(111) surface, Physical Review B 75, 165419 (12 pages) (2007).
  20. Hynninen, T., Raebiger, H., and von Boehm, J., Structural and magnetic properties of (Ga,Mn)N from first principles, Physical Review B 75, 125208 (10 pages) (2007). http://link.aps.org/abstract/PRB/v75/e125208
  21. Degtyarenko, I.M., Jalkanen, K.J., Gurtovenko, A.A., Nieminen, R.M., L-alanine in a droplet of water: a density-functional molecular dynamics study, J. Phys. Chem. B 111, 4227-4234 (2007). http://dx.doi.org/10.1021/jp0676991
  22. Jaatinen, S., Blomqvist, J., Salo, P., Puisto, A., Alatalo, M., Hirsimäki, M., Ahonen, M., and Valden, M., Adsorption and diffusion dynamics of atomic and molecular oxygen on reconstructed Cu(100), Physical Review B 75, 075402 (2007). http://dx.doi.org/10.1103/PhysRevB.75.075402
  23. Folegati, P., Makkonen, I., Ferragut, R., and Puska, M.J., Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations, Physical Review B 75, 054201 (10 pages) (2007). http://link.aps.org/abstract/PRB/v75/e054201
  24. Folegati, P., Dupasquier, A., Ferragut, R., Iglesias, M.M., Makkonen, I., and Puska, M.J., Quantitative chemical analysis of vacancy-solute complexes in metallic solid solutions by coincidence Doppler broadening spectroscopy, physica status solidi (c) 4, pp. 3493-3496 (2007). http://dx.doi.org/10.1002/pssc.200675741
  25. Frantti, J.; Fujioka, Y.; Nieminen, R. M., Pressure-Induced Phase Transitions in PbTiO3 : A Query for the Polarization Rotation Theory, The Journal of Physical Chemistry B Letters 111, 4287-4290 (2007).

2006 (38)

  1. Hynninen, T., Ganchenkova, M., Raebiger, H., and von Boehm, J., Ferromagnetism and its evolution during long-term annealing in (Ga,Mn)As (selected for), Virtual Journal of Nanoscale Science and Technology No. 24, 5 pages (2006). http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=VIRT01000014000024000025000001&idtype=cvips&gifs=Yes
  2. Kotakoski, J., Krasheninnikov, A.V., Nordlund, K., Energetics, structure and long-range interaction of vacancy-type defects in carbon nanotubes, Phys. Rev. B 74, 245420 (2006).
  3. Sun, L., Banhart, F., Krasheninnikov, A.V., rodriguez-Manzo, R.J., Terrones, M., Ajayan, p.M., Carbon Nanotubes as High-Pressure Cylinders and Nanoextruders, Science 312, 1199 (2006).
  4. Loponen, T., Krasheninnikov, A.V., Kaukonen M., Nieminen, R.M., Nitrogen-doped carbon nanotubes under electron irradiation, Phys. Rev. B 74, 073409 (2006).
  5. Henriksson, K. O. E., Nordlund, K., Krasheninnikov, A., Keinonen, J., The depths of hydrogen and helium bubbles in tungsten - a comparison, Fusion Science & Technology 50, 43 (2006).
  6. Hynninen, T., Ganchenkova, M., Raebiger, H., and von Boehm, J., Ferromagnetism and its evolution during long-term annealing in (Ga,Mn)As, Physical Review B 74, 195337 (5 pages) (2006). http://link.aps.org/abstract/PRB/v74/e195337
  7. Weijo, V. and Manninen, P., Parity-violating effects in electron spin resonance g-tensors, Chemical Physics Letters 433, 37-42 (2006).
  8. Borodin, V.A., Ganchenkova, M.G., Diffusion in elastically strained solids, Handbook of Theoretical and Computational Nanotechnology, Edited by M. Rieth and W. Schommers 5, 437 (119 pages) (2006).
  9. Laaksonen, K., Ganchenkova , M.G. , and Nieminen, R.M., Minor component ordering in GaInN and GaAlN, Physica B 376-377, 502 (2006).
  10. Ganchenkova, M.G., Nicolaysen, S., Borodin, V.A., and Nieminen , R.M., Simulation of the response of divacancy and As-V complex in silicon to external elastic strains, Physica B 376-377, 966 (2006).
  11. Latham, C.D., Ganchenkova, M.G., Nieminen, R.M., Nicolaysen, S., Alatalo, M., Öberg, S., Briddon, P. R., Substitutional copper and monovacancies in silicon, Physica Scripta T126, 61-14 (2006).
  12. Ganchenkova, M.G., and Nieminen, R.M., Nitrogen vacancies as dominant point defects in gallium nitride, Physical Review Letters 96, 196402 (2006).
  13. Havu, P.; Havu, V.; Puska, M.J.; Hakala, M.H.; Foster, A.S. and Nieminen, R.M., First principles electron transport: finite-element implementation for nanostructures, Journal of Chemical Physics 124, 054707 (2006).
  14. Ganchenkova, M.; Latham, C.D.; Nieminen, R.M.; Nicolaysen, S.; Alatalo, M.; Öberg, S. and Bridoon P., Electronic structure calculations for substitutional copper and monovacancies in silicon, Physica Scripta T 126, 61 (2006).
  15. Nieminen, R.M.; Gosalvez, M.A.; Cheng, D. and Sato, K., Apparent activation energy during surface processing by step formation and flow, New Journal of Physics 8, 269 (2006). https://doi.org/10.1088/1367-2630/8/11/269
  16. Nieminen, R.M., Supercell methods for defect calculations, in theory of Defects in Semiconductors, unknown No. 1, 1 (2006). http://doi.org/10.1007/11690320_3
  17. Nieminen, R.M.; Hakala, M.H. and Foster A.S., Modelling the hafnia-silicon interface, unknown No. 1, 1 (2006).
  18. Ganchenkova, M.G. , and Borodin, V.A., The effect of compressive biaxial stress on vacancy clustering in thin Si-Ge layers, Material Science and Semiconductor Processing 9, 507 (2006).
  19. Ganchenkova, M.G., Nicolaysen, S., Borodin, V.A., Halvorsen, E. , and Nieminen, R.M., Stress induced anisotropy of vacancy interaction and clustering in uniaxially loaded Si monocrystal, Materials Science and Engineering B 134, 244 (2006).
  20. Raebiger, H., Ganchenkova, M., and von Boehm, J., Diffusion and clustering of substitutional Mn in (Ga,Mn)As, Applied Physics Letters 89, 012505 (3 pages) (2006).
  21. Joswig, J.-O. and Makkonen, I., Compton profiles of hydrated Na+ and F- ions, Z. Phys. Chem. 220, pp. 849-857 (2006).
  22. Nagy, I., Puska, M.J., and Zabala, N, Numerical study of bound states for point charges shielded by the response of a homogeneous two-dimensional electron gas, Phys. Rev. B 74, 115411 (5 pages) (2006). http://arXiv.org/abs/cond-mat/0603462
  23. Degtyarenko, I., Nieminen, R.M., and Rovira, C., Structure and dynamics of dioxygen bound to cobalt and iron heme, Biophysical Journal 91, 2024-2034 (2006). http://dx.doi.org/10.1529/biophysj.106.083048
  24. P. Havu, V. Havu, M. J. Puska, M. H. Hakala, A. S. Foster, and R. M. Nieminen, Finite-element implementation for electron transport in nanostructures, J. Chem. Phys. 124, 054707 (2006).
  25. Hynninen, T., Raebiger, H., and von Boehm, J., A multiscale study of ferromagnetism in clustered (Ga,Mn)N, Journal of Physics: Condensed Matter 18, pp. 1561-1567 (2006). http://www.iop.org/EJ/abstract/0953-8984/18/5/008
  26. Torsti, T., Eirola, T., Enkovaara, J., Hakala, T., Havu, P., Havu, V., Höynälänmaa, T., Ignatius, J.,Lyly, M., Makkonen, I., Rantala, T., Ruotsalainen, K., Räsänen, E., Saarikoski, H., Puska, M.J., Three real-space discretization techniques in electronic structure calculations, Physica Status Solidi 243, 1016-1053 (2006). http://arxiv.org/abs/cond-mat/0601201
  27. Jalkanen, K.J., Wuertz-Juergensen, V., Claussen, A., Rahim, A., Jensen, G.M., Wade, R.C., Nardi, F., Jung, C., Degtyarenko, I.M., Nieminen, R.M., Herrmann, F., Knapp-Mohammady, M., Niehaus, T.A., Frimand, K. and Suhai, S., The use of vibrational spectroscopies to study protein and DNA structure, hydration, and binding of biomolecules: a combined theoretical and experimental approach, International Journal of Quantum Chemistry 106, 1160-1198 (2006). http://dx.doi.org/10.1002/qua.20863
  28. Makkonen, I., Hakala, M., and Puska, M. J., Modeling the momentum distributions of annihilating electron-positron pairs in solids, Physical Review B 73, 035103 (12 pages) (2006). http://link.aps.org/abstract/PRB/v73/e035103
  29. Makkonen, I., Hakala, M., and Puska, M. J., First-principles calculation of positron states and annihilation at defects in semiconductors, Physica B 376-377, pp. 971-974 (2006).
  30. Tuomisto, F., Hautakangas, S., Makkonen, I., Ranki, V., Puska, M.J., Saarinen, K., Bockowski, M., Suski, T., Paskova, T., Monemar, B., Xu, X., and Look, D.C., Dissociation of VGa-ON complexes in HVPE GaN by high pressure and high temperature annealing, physica status solidi (b) 243, pp. 1436-1440 (2006).
  31. Raebiger, H., Hynninen, T., Ayuela, A., and von Boehm, J., Effects of Mn clustering on ferromagnetism in (Ga,Mn)As, Physica B 376-377, 643-646 (2006). http://dx.doi.org/10.1016/j.physb.2005.12.162
  32. Hynninen, T., Raebiger, H., Ayuela, A., von Boehm, J., High Curie temperatures in (Ga,Mn)N from Mn clustering, Applied Physics Letters 88, 122501 (3 pages) (2006). http://scitation.aip.org/journals/doc/APPLAB-ft/vol_88/iss_12/122501_1.html
  33. Hautakangas, S., Ranki, V., Makkonen, I., Puska, M. J., Saarinen, K., Xu, X., Look, D.C., Direct evidence of impurity decoration of Ga vacancies in GaN from positron annihilation spectroscopy, Physical Review B 73, 193301 (2006).
  34. Zabala, N., Ogando, E., Chulkov, E.V., and Puska M.J., Quantum size effects in metallic overlayers, The 17th International Conference on Ion-Surface Interactions, Moscow, August 25-29, 2005, The Bulletin of the Russian Academy of Sciences, Physics, 894-896 (2006).
  35. Fujioka, Y.; Frantti, J.; Kakihana, M., Raman scattering studies of the Ba2 MnWO6 and Sr2 MnWO6 double perovskites, The Journal of Physical Chemistry B 110, 777-783 (2006).
  36. Laaksonen, K.; Komsa, H. P.; Arola, E.; Rantala, T. T.; Nieminen, R. M., Computational study of GaAsN and GaNAs alloys and arsenic impurities in GaN, Journal of physics. Condensed matter 18, 10097-10114 (2006).
  37. Lappalainen, J.; Lantto, V.; Frantti, J.; Hiltunen, J., X-Ray diffraction and Raman investigations of thickness dependent stress effects on Pb(Zrx Ti1−x )O3 thin films, Applied Physics Letters No. 88, (2006).
  38. Lappalainen, J.; Frantti , J.; Hiltunen, J.; Lantto, V.; M. Kakihana, Stress and Film Thickness Effects on the Optical Properties of Ferroelectric Pb(Zrx Ti1−x )O3 Films, Ferroelectrics No. 335, 149-158 (2006).

2005 (26)

  1. Sammalkorpi, M., Krasheninnikov, A.V., Kuronen ,A., Nordlund, K., Kaski, K., Irradiation-induced stiffening of carbon nanotube bundles, Nucl. Instr. and Meth. Phys. Res. B. 228, 142 (2005).
  2. Ganchenkova, M.G., Borodin, V.A., and Nieminen, R.M., Mechanism of diffusion and dissociation of E-center in silicon, Defect and Diffusion forum 237-240, 1129 (2005).
  3. M.G.Ganchenkova, M.G., Nicolaysen, S., M.G., Borodin, V.A., and Nieminen, R.M., The effect of compound composition and strain on vacancies in Si/SiGe heterostructures, Solid State Phenomena 108-109, 457 (2005).
  4. Nicolaysen, S., M.G.Ganchenkova, and Nieminen, R.M., Formation of vacancies and divacancies in plane-stressed silicon, Solid State Phenomena 108-109, 433 (2005).
  5. Borodin, V.A., Ruault, M.-O. , Ganchenkova, M.G., and Fortuna, F., Microscopic Mechanisms of Cobalt Disilicide Nucleation in Silicon, Solid State Phenomena 108-109, 133 (2005).
  6. Raebiger, H., Hynninen, T., Ganchenkova, M., von Boehm, J., Ayuela, A., and Nieminen, R. M., Electronic and magnetic properties of magnetic semiconductors, CSC Report on Scientific Computing in Finland 2004-2005, 57-60 (2005). http://www.csc.fi/reports/cr04-05/
  7. Kotakoski J., Krasheninnikov A. V., Ma Y., Foster A.S., Nordlund K., and Nieminen R.M., B and N ion implantation into carbonnanotubes: Insight from atomistic simulations, Phys. Rev B 71, 205408 (2005).
  8. Krasheninnikov A. V. and Nordlund K., Multi-walled carbon nanotubesas apertures and conduits for energetic ions, Phys. Rev B 71, 245408 (2005).
  9. Banhart F., Li J.X., and Krasheninnikov A. V., Carbon nanotubes underelectron irradiation: stability of tubes and action as pipes for atomtransport, Phys. Rev B 71, 241408(R) (2005).
  10. Krasheninnikov A. V., Banhart F., Li J.X., Foster A.S. and Nieminen R.M., Stability of carbon nanotubes under electronirradiation: the role of tube diameter and chirality, Phys. Rev B 72, 125428 (2005).
  11. Henriksson K. O. E. , Nordlund K., Krasheninnikov A., and Keinonen J., Differences in hydrogen and helium cluster formation, Applied Physics Letters 87, 163113 (2005).
  12. Kotakoski J., Krasheninnikov A.V., and Nordlund K., A moleculardynamics study of the clustering of implanted potassium in multiwalledcarbon nanotubes, Nucl. Instr. and Meth. Phys. Res. B 240, 810 (2005). https://doi.org/10.1016/j.nimb.2005.06.200
  13. Lahtinen, J., Kantola, P., Jaatinen, S., Habermehl-Cwirzen, K., Salo, P., Vuorinen, J., Lindroos, M., Pussi, K. and Seitsonen, A.P,, LEED and DFT Investigation on the (2x2)-S Overlayer on Co(0001), Surface Science 599, 113-121 (2005). http://dx.doi.org/10.1016/j.susc.2005.09.042
  14. Frenzel, J., Joswig, J.-O., Sakar, P., Seifert, G., and Springborg, M., The Effects of Organisation, Embedding and Surfactants on the Properties of Cadmium Chalcogenide (CdS, CdSe and CdS/CdSe) Semiconductor Nanoparticles, Eur. J. Inorg. Chem. 2005, 3585-3596 (2005).
  15. Raebiger, H., Ayuela, A., and von Boehm, J., Electronic and magnetic properties of substitutional Mn clusters in (Ga,Mn)As, Physical Review B 72, 014465 (2005). http://arXiv.org/abs/cond-mat/0504172
  16. Calloni, A., Dupasquier, A., Ferragut, R., Folegati, P., Iglesias, M.M., Makkonen, I., and Puska, M.J., Positron localization effects on the Doppler broadening of the annihilation line: aluminum as a case study, Physical Review B 72, 054112 (6 pages) (2005). http://link.aps.org/abstract/PRB/v72/e054112
  17. Aichinger, M. and Räsänen, E., Stability of the shell structure in two-dimensional quantum dots, Physical Review B 71, 165302 (2005). http://link.aps.org/abstract/PRB/v71/e165302
  18. Havu, P., Tuomisto, N., Väänänen, R., Puska, M. J., and Nieminen, R. M., Spin dependent electron transport through a magnetic resonanttunneling diode, Physical Review B 71, 235301 (2005). http://arxiv.org/abs/cond-mat/0411609
  19. Makkonen, I., Hakala, M., and Puska, M. J., Calculation of valence electron momentum densities using the projector augmented-wave method, Journal of Physics and Chemistry of Solids 66, pp. 1128-1135 (2005). http://dx.doi.org/10.1016/j.jpcs.2005.02.009
  20. Jalkanen, K.J., Jurgensen, V.W. and Degtyarenko, I.M., Linear response properties required to simulate vibrational spectra of biomolecules in various media: (R)-Phenyloxirane (a comparative theoretical and spectroscopic vibrational study), Advances in Quantum Chemistry 50, 91-124 (2005). http://physics.aalto.fi/~degtyai1/pdf/jalkanen-AQC-50-91-2005.pdf
  21. Rummukainen, M., Makkonen, I., Ranki, V. , Puska, M. J., Saarinen, K., and Gossmann, H.-J. L., Vacancy-Impurity Complexes in Highly Sb-Doped Si Grown by Molecular Beam Epitaxy, Physical Review Letters 94, 165501 (2005).
  22. Ogando, E., Zabala, N., Chulkov, E.V., and Puska, M.J., Self-consistent study of electron confinement to metallic thin films on solid surfaces, Physical Review B 71, 205401 (10 pages) (2005).
  23. Raebiger, H., Ayuela, A., von Boehm, J., Nieminen, R.M., Clustering of Mn in (Ga,Mn)As, Journal of Magnetism and Magnetic Materials 290-291P2, 1398-1401 (2005).
  24. Räsänen, E., Könemann, J., Haug, R. J., Puska, M. J., and Nieminen, R. M., Characterization of deformed quantum dots by modeling single-electron-tunneling experiments, Physica E 26, 477 (2005). http://authors.elsevier.com/sd/article/S1386947704004527
  25. Puisto, A., Pitkänen, H., Alatalo, M., Jaatinen, S., Salo, P., Foster, A.S., Kangas, T., and Laasonen, K., Adsorption of atomic and molecular oxygen on Cu(100), Catalysis Today 100, 403-406 (2005).
  26. Frantti, J.; Fujioka, Y.; Eriksson,S.; Hull, S.; Kakihana, M., Neutron powder diffraction study of Pb(Hfx Ti1−x )O3 ceramics (0. 10 x 0. 50), Inorganic Chemistry 44, 9267-9278 (2005).

2004 (25)

  1. Ganchenkova, M.G., Kuznetsov, A.Yu., and Nieminen, R.M., Electronic structure of E-center in silicon: resonance-bond model, Physical Review B 70, 1 (2004).
  2. Ganchenkova, M.G., and Borodin, V.A., Monte-Carlo simulation of crack propagation in polycrystalline materials, Materials Science and Engineering A 387, 372 (2004).
  3. Ganchenkova, M.G., Borodin, V.A., and Nieminen, R.M., Annealing of vacancy complexes in P-doped silicon, Nuclear Instruments and Methods B 228, 218 (2004).
  4. von Boehm, J., Piin termisten kaksoisdonorien syntymismalli ratkesi, Tietoyhteys No. 3/2004, pp. 24-26 (2004).
  5. Torsti,T., Lindberg,V.,Makkonen,I., Ogando,E., Räsänen,E., Saarikoski,H., Puska,M.J., and Nieminen,R.M., MIKA - a multigrid-based program package for electronic structure calculations, Psi_k Newsletter, Highlight of the month, October 2004 No. 65, 105-131 (2004). http://psi-k.dl.ac.uk/index.html?newsletters
  6. Raebiger, H., Ayuela, A., Nieminen, R.M., Intrinsic hole localization mechanism in magnetic semiconductors, Journal of Physics: Condensed Matter 16, L457-L462 (2004). http://arXiv.org/abs/cond-mat/0307364
  7. Havu, P, Puska, M. J. , Nieminen, R. M., Havu, V., Electron transport through quantum wires and point contacts, Physical Review B 70, 233308 (2004). http://arxiv.org/abs/cond-mat/0406163
  8. Raebiger, Hannes, Magneettiset puolijohteet ja spintroniikka, Tietoyhteys No. 2, pp. 16-18 (2004). http://www.csc.fi/lehdet/tietoyhteys/
  9. Lehtinen, P.O, Foster, A.S. Ma, Y.,Krasheninnikov, A.V., and R. M. Nieminen, R.M., Irradiation-induced magnetism in graphite: a density-functional study, Physical Review Letters 93, 187202 (2004).
  10. Räsänen, E., Könemann, J., Haug, R. J., Puska, M. J., and Nieminen, R. M., Impurity effects in quantum dots: Toward quantitative modeling, Physical Review B 70, 115308 (2004). http://link.aps.org/abstract/PRB/v70/e115308
  11. Engström, K., Kinaret, J., Shekhter, R., Saarikoski, H., Puska, M., Interaction effects in superconductor normal quantum dot superconductor structures, Computational materials science 30, 21-26 (2004). http://authors.elsevier.com/sd/article/S0927025604000217
  12. Alatalo, M., Jaatinen, S., Salo, P., and Laasonen, K., Oxygen adsorption on Cu(100): First-principles pseudopotential calculations, Physical Review B 70, 245417 (6 pages) (2004).
  13. Stolbov, S., Mehmood, F., Rahman, T.S., Alatalo, M., Makkonen, I., and Salo, P., Site selectivity in chemisorption of C on Pd(211), Physical Review B 70, 155410 (8 pages) (2004).
  14. Lehtinen, P.O., Foster, A.S., Ayuela, A., Vehviläinen, T.T. and Nieminen, R.M., Structure and magnetic properties of adatoms on carbon nanotubes, Physical Review B 69, 155422 (2004).
  15. Ogando,E. Zabala,N., Chulkov,E.V., Puska,M.J., Quantum size effects in Pb islands on Cu(111): Electronic-structure calculations, Phys. Rev. B 69, 153410 (4 pages) (2004). http://arXiv.org/abs/cond-mat/0310533
  16. Hietarinta, Jarmo, Jäykkä, Juha, and Salo, Petri, Relaxation of twisted vortices in the Faddeev-Skyrme model, Physics Letters A 321, 324-329 (2004). http://arxiv.org/abs/cond-mat/0309499
  17. Krasheninnikov, A., Nordlund, K., Lehtinen, P.O., Foster, A.S., Ayuela, A., and Nieminen, R.M., Adsorption and migration of carbon adatoms on carbon nanotubes, Physical Review B 69, 073402 (2004).
  18. Jaatinen, S., Salo, P., Alatalo, M., and Kokko, K., Reactivity of Pd doped Ag surfaces, Vacuum 74, 169-172 (2004).
  19. Havu,P.,Havu,V.,Puska,M.J.,Nieminen,R.M., Non-Equilibrium Electron Transport in Two-Dimensional Nano-Structures Modeled by Green's Functions and the Finite-Element-Method, Physical Review B 69, 115325 (2004). http://arXiv.org/abs/cond-mat/0308105
  20. Lee, Y. -J., Brandbyge, M., Puska, M. J., Taylor, J., Stokbro, K., and Nieminen, R. M., Electron transport through monovalent atomic wires, Physical Review B 69, 125409 (5 pages) (2004).
  21. Trushin, O.S., Salo, P., Ala-Nissila, T., and Ying, S.C., Searching for transition paths in multidimensional space with a fixed repulsive bias potential, Physical Review B 69, 033405 (4 pages) (2004).
  22. Blomqvist, J., Salo, P., and Alatalo, M., S and O adsorption on pure and Ge doped Ag(111), Surface Science 566-568, 1067-1070 (2004). http://dx.doi.org/10.1016/j.susc.2004.06.099
  23. Jaatinen S., Salo P., Alatalo M., Kokko K., Effect of the electronic structure on CO oxidation on Pd doped Ag(111), Surface Science 566-568, 1063-1066 (2004).
  24. Räsänen, E., Puska, M.J., and Nieminen, R.M., Maximum-density-droplet formation in hard-wall quantum dots, Physica E 22, 490 (2004). http://authors.elsevier.com/sd/article/S1386947703008919
  25. Springborg, M., Sarkar, P., Roy, S., Joswig, J.-O., Electronic and structural properties of semiconductor colloids, 3rd International Conference \\, Advances in Science and Technology, 159-166 (2004).

2003 (24)

  1. Raebiger, H., Jiseihandoutai ni tsuite (Magnetic semiconductors), Nihon-Finlando-kyoukai nyuusu (Japan Finland Society News) 72, pp. 13-15 (2003).
  2. Trushin, O., Granato, E., Ying, S.C., Salo, P., and Ala-Nissila, T., Energetics and atomic mechanisms of dislocation nucleation in strained epitaxial layers, Physical Review B 68, 155413 (8 pages) (2003).
  3. Fraxedas, J., Lee, Y. -J., Jimenez, I., Gago, R., Nieminen, R. M., Ordejon, P., and Canadell, E., Characterization of the unoccupied and partially occupied states of TTF-TCNQ by XANES and first-principles calculations, Physical Review B 68, 195115 (2003).
  4. Lee, Y. -J., Nieminen, R. M., Ordejon, P., Canadell. E., First-principles characterization of the electronic structure of the molecular superconductor beta-(BEDT-TTF)2IBr2, Phy. Rev. B Rapid Comm. 67, 180505(R) (2003).
  5. Badescu, S.C., Jacobi, K., Wang, Y., Bedurftig, K., Ertl, G., Salo, P., Ala-Nissila, T., and Ying, S.C., Vibrational states of H monolayer on the Pt(111) surface, Physical Review B 68, 205401 (2003).
  6. Gosalvez, M.A., Nieminen R.M., Surface morphology during anisotropic wet chemical etching of crystalline silicon, New Journal of Physics 5, 1-28 (2003). http://www.iop.org/EJ/abstract/1367-2630/5/1/400
  7. Gosalvez, M.A., Nieminen R.M., Relation between macroscopic and microscopic activation energies in non-equilibrium surface processing, Physical Review E 68, 031604 (2003). ftp://ftp.http://ojps.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PLEEE8000068000003031604000001&idtype=cvips&gifs=yes&jsessionid=337631065000
  8. Latham, C.D., Jones, R., Öberg, S., Nieminen, R.M., Briddon, P.R., Calculated properties of nitrogen-vacancy complexes in beryllium- and magnesium-doped GaN, Physical Review B 68, 205209 (5 pages) (2003). http://link.aps.org/abstract/PRB/v68/e205209
  9. Zayak, A.T., Entel, P., Enkovaara, J., Ayuela, A., and Nieminen, R.M., First-principles investigations of homogeneous lattice-distortive strain and shuffles in Ni2MnGa, J. Phys.:Condens. Matter 15, 159-164 (2003). stacks.iop.org/0953-8984/15/159
  10. Saarikoski H, Puska, M.J., Nieminen, R.M., Electronic structure calculations for 2-D quantum dots and laterally coupled quantum dot molecules in magnetic fields, International Journal of Quantum Chemistry 91, 490-497 (2003).
  11. Lehtinen P. O., Foster A. S., Ayuela A., Krasheninnikov A., Nordlund K., Nieminen R. M., Magnetic Properties and diffusion of adatoms on a graphene sheet, Physical Review Letters 91, 017202 (2003).
  12. Lee, Y. -J., von Boehm, J., Pesola, M., and Nieminen, R. M., Oxygen chain models for thermal double donors in silicon, Applied Physics Letters 82, 2094-2096 (2003).
  13. Latham, C.D., Nieminen, R.M., Fall, C.J., Jones, R., Öberg, S., Briddon, P.R., Calculated properties of point defects in Be-doped GaN, Physical Review B 67, 205206 (8 pages) (2003). http://link.aps.org/abstract/PRB/v67/e205206
  14. Ogando, E., Torsti, T., Puska, M.J., and Zabala, N., Electronic resonance states in metallic nanowires during thebreaking process simulated with the ultimate jellium model, Phys. Rev. B. 67, 075417 (11 pages) (2003). http://arxiv.org/abs/cond-mat/0209060
  15. Räsänen, E., Saarikoski, H., Puska, M. J., and Nieminen, R. M., Wigner molecules in polygonal quantum dots: A density-functional study, Physical Review B 67, 035326 (2003). http://link.aps.org/abstract/PRB/v67/e035326
  16. Makkonen, Ilja, Salo, Petri, Alatalo, Matti, and Rahman, Talat S., Ab initio studies of stepped Pd surfaces with and without S, Physical Review B 67, 165415 (9 pages) (2003).
  17. Jaatinen, S., Salo, P., Alatalo, M., Kulmala, V., and Kokko, K., Structure and reactivity of Pd doped Ag surfaces, Surface Science 529, 403-409 (2003).
  18. Makkonen, I., Salo, P., Alatalo, M., Rahman, T. S., Characteristics of S adsorption on Pd vicinal surfaces, Surface Science 532-535, 154-159 (2003).
  19. Jalkanen, K. J., Nieminen, R. M., Knapp-Mohammady, M., and Suhai,S., Vibrational Analysis of Various Isotopomers of L-alanyl-L-alanine in Aqueous Solution, International Journal of Quantum Chemistry 92, 239-259 (2003).
  20. Torsti, T., Heiskanen, M., Puska, M. J., and Nieminen, R. M., MIKA: a multigrid-based program package for electronic structure calculations, Int. J. Quantum Chem. 91, 171-176 (2003). http://arxiv.org/abs/cond-mat/0205056
  21. Engström, K., Kinaret, J., Puska, M.J., and Saarikoski, H., Influence of Electron-Electron Interactions onSupercurrent in SNS structures, Low Temperature Physics 29, 546 (2003).
  22. Alatalo, M. and Puska, M. J., Recent advances in the calculations for momentum distributions of annihilating electron-positron pairs in solids, Advances in Quantum Chemistry 42, 127-143 (2003).
  23. Gosalvez, M.A., Foster A.S., Nieminen R.M., Dependence of the Anisotropy of Wet Chemical Etching on the Amount of Surface Coverage by OH Radicals, Sensors and Materials 15, 53-65 (2003). ftp://ftp.fyslab.hut.fi/pub/preprints/mag/sensamat150503.pdf
  24. Puska, Martti, Modeling of positron states and annihilation in solids, 3rd International symposium on material chemistry in nuclear environment, Tsukuba, March 13-15, 2002, JAERI-Conf 2003-001, pp. 102-113 (2003).

2002 (28)

  1. Trushin, O., Granato, E., Ying, S.C., Kosterlitz, J.M., Ala-Nissila, T., and Salo, P., Surface instability and dislocation nucleation in strained epitaxial layers, Brazilian Journal of Physics 32, 369-371 (2002).
  2. Torsti, T., Lindberg, V., Puska, M.J., and Hellsing, B., Model study of adsorbed metallic quantum dots: Na on Cu(111), Physical Review B 66, 235420 (10 pages) (2002). http://arxiv.org/abs/cond-mat/0209087
  3. Heczko, O, Straka, L., Lanska, N., Ullakko, K., and Enkovaara, J, Temperature dependence of magnetic anisotropy in Ni-Mn-Ga alloys exhibiting giant field-induced strain, Journal of Applied Physics 91, 8228-8230 (2002).
  4. Abdali, S., Jalkanen, K.J., Bohr, H., Suhai, S., Nieminen, R.M., The VA and VCD Spectra of Various Isotopomers of L-alanine in Aqueous Solution, Chemical Physics 282, 219-235 (2002).
  5. Gosalvez, M.A., Foster, A.S., Nieminen, R.M., Multiscale Modelling of Anisotropic WetChemical Etching of Crystalline Silicon, Europhysics Letters 60, 467 (2002). ftp://ftp.fyslab.hut.fi/pub/preprints/mag/multiscale011102.pdf
  6. Trushin, O., Granato, E., Ying, S.C., Salo, P., and Ala-Nissila, T., Minimum energy paths for dislocation nucleation in strained epitaxial layers, Physical Review B 65, 241408(R)-1-4 (2002).
  7. Lee, Y.-J., Pesola, M., von Boehm, J., and Nieminen, R.M., Local vibrations of thermal double donors in silicon, Physical Review B 66, 075219 (4 pages) (2002).
  8. Havu, P., Torsti, T., Puska, M. J.and Nieminen, R. M., Conductance oscillations in metallic nanocontacts, Physical Review B 66, 075401 (2002). http://arXiv.org/abs/cond-mat/0205032
  9. Gosalvez, M.A., Foster, A.S., Nieminen, R.M., Atomistic Simulations of Surface Coverage Effects in Anisotropic WetChemical Etching of Crystalline Silicon, Applied Surface Science 202, 160 (2002). ftp://ftp.fyslab.hut.fi/pub/preprints/mag/coverage231202.pdf
  10. Lee, Y.-J., von Boehm, J., and Nieminen, R.M., Simulation of the kinetics of oxygen complexes in crystalline silicon, Physical Review B 66, 165221 (11 pages) (2002).
  11. Trushin, O., Granato, E., Ying, S.C., Salo, P., Ala-Nissila, T., Mechanisms of dislocation nucleation in strained epitaxial layers, Physica Status Solidi B 232, 100-105 (2002). http://tfy.tkk.fi/~ala/pdf/pss232.pdf
  12. Staab, T.E.M., Sieck, A., Haugk, M., Puska, M.J., Frauenheim, Th., and Leipner, H.S., Stability of large vacancy clusters in silicon, Physical Review B 65, 115210 (11 pages) (2002).
  13. Watson, R. E., Weinert, M., Alatalo, M., Transition-metal aluminide formation: The 4d aluminides, Physical Review B 65, 014103 (7 pages) (2002).
  14. Fordell, T., Salo, P., and Alatalo, M., Self-diffusion on fcc(100) metal surfaces: Comparison of different approximations, Physical Review B 65, 233408-1-4 (2002).
  15. Salo, Petri, Honkala, Karoliina, Alatalo, Matti, and Laasonen, Kari, Catalytic oxidation of CO on Pd(111), Surface Science 516, 247-253 (2002).
  16. Frimand, Kenneth and Jalkanen, K.J., SCC-TB, DFT/B3LYP, MP2, AM1, PM3 and RHF study of ethylene oxide and propylene oxide structures, VA and VCD spectra, Chemical Physics 279, 161-178 (2002).
  17. Lento, J., Mozos, J.-L., Nieminen, R.M., Charged point defects in semiconductors and the supercell approximation, Journal of Physics: Condensed Matter 14, 2637-2645 (2002).
  18. Ogando, E., Zabala, N., Puska, M.J., Analysis of the shell and supershell structures of metallic nanowires with jellium models, Nanotechnology 13, 363-368 (2002).
  19. Lee, Y.-J., von Boehm, J., Pesola, M., and Nieminen, R.M., First principles study of migration, restructuring and dissociation energies of oxygen complexes in silicon, Physical Review B 65, 085205 (12 pages) (2002).
  20. Badescu, S.C., Salo, P., Ala-Nissila, T., Ying, S.C., Jacobi, K., Wang, Y., Bedurftig, K., Ertl, G., Energetics and Vibrational States for Hydrogen on Pt(111), Physical Review Letters 88, 136101-1-136101-4 (2002).
  21. Ayuela, A.,Enkovaara, J., and Nieminen, R.M., Ab-initio study of tetragonal variants in Ni2MnGa alloy, Journal of Physics: Condensed Matter 14, 5325 (2002).
  22. Enkovaara, J., Ayuela A., Nordström, L., and Nieminen, R.M, Magnetic anisotropy in Ni2MnGa, Physical Review B 65, 134422 (2002).
  23. Enkovaara, J., Ayuela A., Nordström, L., and Nieminen, R.M, Structural, thermal and magnetic properties of Ni2MnGa, Journal of Applied Physics 91, 7798 (2002).
  24. Hakala, M., Puska, M. J., Nieminen, R. M., Native defects and self-diffusion in GaSb, Journal of Applied Physics 91, 4988 (2002).
  25. Heinonen, J., Koponen, I.T., Salo, P., Ala-Nissila, T., Time correlations and statistics of atomistic processes in island diffusion on fcc(100) metal surfaces, Surface Science 507-510, 146-149 (2002).
  26. Zabala, N., Puska, M.J., Ayuela, A., Raebiger, H., Nieminen, R.M., Electronic structure and prediction of magnetism in metallic nanowires, Journal of Magnetism and Magnetic Material 249, 193-199 (2002).
  27. Ayuela, A., Raebiger, H., Puska, M.J., and Nieminen, R.M., Spontaneous magnetization of aluminum nanowires deposited on the NaCl(100) surface, Physical Review B 66, 035417 (2002). http://xxx.lanl.gov/abs/cond-mat/0103384
  28. Gosalvez, M.A., Foster, A.S., Nieminen, R.M., Atomistic simulations of surface coverage effects in anisotropic wet chemical etching of crystalline silicon, 3rd Workshop on Physical Chemistry of Wet Etching of Silicon, Nara, Japan, June 4-6, 2002, Proc. of the 3rd Workshop on Physical Chemistry of Wet Etching of Silicon, 37-40 (2002).

2001 (19)

  1. Staab, T.E.M., Puska, M.J., Hakala, M., Sieck, A., Haugk, M., Frauenheim, Th., and Leipner, H.S., Irradiation experiment revisited - Stability and positron lifetime of large vacancy clusters in silicon, Materials Science Forum 363-365, 135-137 (2001).
  2. Lee, Y.-J., von Boehm, J., Pesola, M., and Nieminen, R. M., Aggregation Kinetics of Thermal Double Donors in Silicon, Physical Review Letters 86, pp. 3060-3063 (2001).
  3. Lee, Y.-J., von Boehm, J., and Nieminen, R. M., Interstitial oxygen loss and the formation of thermal double donors in Si, Applied Physics Letters 79, pp. 1453-1455 (2001).
  4. Bohr, H. G., Frimand, K., Jalkanen, K. J. and Nieminen, R. M., Neural-network analysis of the vibrational spectra of N-acetyl L-alanyl N'-methyl amide conformational states, Physical Review E 64, 021905 (2001).
  5. Elstner, M., Jalkanen, K. J., Knapp-Mohammady, M., Frauenheim, T. and Suhai, S., Energetics and structure of glycine and alanine based model peptides, Chemical Physics 63, 203-219 (2001).
  6. Salo, P., Hirvonen, J., Koponen, I. T., Trushin, O. S., Heinonen, J., and Ala-Nissila, T., Role of concerted atomic movements on the diffusion of small islands on fcc(100) metal surfaces, Physical Review B 64, 161405-1-161405-4 (2001).
  7. Bunte, S. W., Jensen, G. M., McNesby, K. L., Goodin, D. B., Chabalowski, C. F., Nieminen, R. M., Suhai, S., and Jalkanen, K. J., Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicals, Chemical Physics 265, 13-25 (2001).
  8. Jalkanen, K. J., Nieminen, R. M., Frimand, K., Bohr, J., Bohr, H., Wade, R. C., Tajkhorshid, E. and Suhai, S., A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of L-alanine, Chemical Physics 265, 125-151 (2001).
  9. Torpo, L., Marlo, M., Staab, T., and Nieminen, R. M., Comprehensive ab initio study of properties of monovacancies and antisites in 4H-SiC, Journal of Physics: Condensed Matter 13, 6203-6231 (2001). http://stacks.iop.org/0953-8984/13/6203
  10. Sternberg, M., Kaukonen, M., Nieminen, R. M. and Frauenheim, Th., Growth of (110) diamond using pure dicarbon, Physical Review B 63, 165414-1-9 (2001). http://prb.aps.org/
  11. Astala, R., Kaukonen, M., Nieminen, R. M., Jungnickel, G., and Frauenheim, Th., Simulations of diamond nucleation in carbon fullerene cores, Physical Review B 63, 091402-1-4 (2001). http://prb.aps.org/
  12. Puska, M. J., Ogando, E., and Zabala, N., Shell and supershell structures of nanowires, a quantum-mechanical analysis, Physical Review B 64, 033401 (8 pages) (2001).
  13. Heiskanen, M., Torsti T., Puska, M. J., Nieminen, R. M., Multigrid method for electronic structure calculations, Physical Review B 63, 245106 (2001). http://link.aps.org/abstract/PRB/v63/e245106
  14. Sillanpää, J., Peltola, J., Nordlund, K., Keinonen, J., and Puska, M. J., Electronic stopping calculated using explicit phase shift factors, Physical Review B 63, 134113 (5 pages) (2001).
  15. Gosalvez, M. A., Nieminen, R. M., Kilpinen, P., Haimi, E., Lindroos, V., Anisotropic wet chemical etching of crystalline silicon: atomistic Monte-Carlo simulations and experiments, Applied Surface Science 178, 7-26 (2001). ftp://ftp.fyslab.hut.fi/pub/preprints/mag/etching_ass.pdf
  16. Trushin, O. S., Salo, P., Alatalo, M., and Ala-Nissila, T., Atomic mechanisms of cluster diffusion on metal fcc(100) surfaces, Surface Science 482-485, pp. 365-369 (2001).
  17. Staab, T. E. M., Torpo, L. M., Puska, M. J., and Nieminen, R. M., Calculated positron annihilation parameters for defects on SiC, ECSICR, Erlangen, Germany, 2000, Materials Science Forum, vol. 353, 533 (2001).
  18. Lee, Y.-J., Lee, E.-K., and Nieminen, R. M., Effect of potential energy distribution on the melting of clusters, Physical Review Letters 86, 991 (2001).
  19. Gebauer, J., Krause-Rehberg, R., Domke, C., Ebert, Ph., Urban, K., and Staab, T. E. M., Direct identification of As vacancies in GaAs using positron annihilation calibrated by scanning tunneling microscopy, Physical Review B 63, 045203 (2001).

2000 (2)

  1. Pesola, M., Lee, Y.-J., von Boehm, J., Kaukonen, M., and Nieminen, R.M., Structures of Thermal Double Donors in Silicon, Physical Review Letters 84, pp. 5343-5346 (2000).
  2. Jalkanen, K.J., Nieminen, R.M. and Bohr, J., Simulations and analysis of the Raman scattering and differential Raman scattering/Raman optical activity (ROA) spectra of amino acids, peptides and proteins in aqueous solution, Vestnik Moskovskogo Universiteta Khimiya 41, 4-7 (2000).