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1. Stone-Wales-type transformations in carbon nanostructures driven by electron irradiation, J. Kotakoski, J. Meyer, S. Kurasch, D. Santos-Cottin, U. Kaiser, and A. Krasheninnikov Physical Review B, 83 (2011) 245420; doi:10.1103/PhysRevB.83.245420 |
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2. Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study, A. Gulans, A. Krasheninnikov, M. Puska, and R. Nieminen Physical Review B, 84 (2011) 024114; doi:10.1103/PhysRevB.84.024114 |
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3. Atomistic simulations of the implantation of low-energy boron and nitrogen ions into graphene, E. Åhlgren, J. Kotakoski, and A. Krasheninnikov Physical Review B, 83 (2011) 115424; doi:10.1103/PhysRevB.83.115424 |
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4. Cutting and controlled modification of graphene with ion beams., O. Lehtinen, J. Kotakoski, A. Krasheninnikov, and J. Keinonen Nanotechnology, 22 (2011) 175306; doi:10.1088/0957-4484/22/17/175306 |
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5. From Point Defects in Graphene to Two-Dimensional Amorphous Carbon, J. Kotakoski, A. Krasheninnikov, U. Kaiser, and J. Meyer Physical Review Letters, 106 (2011) 105505;doi:10.1103/PhysRevLett.106.105505 |
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6. Characterization of ion-irradiation-induced defects in multi-walled carbon nanotubes, O. Lehtinen, T. Nikitin, A. Krasheninnikov, L. Sun, F. Banhart, L. Khriachtchev, and J. Keinonen New Journal of Physics, 13 (2011) 073004;doi:10.1088/1367-2630/13/7/073004 |
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7. Structural defects in graphene, F. Banhart, J. Kotakoski, and A. Krasheninnikov ACS nano, 5 (2011) 26-41;doi:10.1021/nn102598m |
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8. Attractive interaction between transition-metal atom impurities and vacancies in graphene: a first-principles study, A. Krasheninnikov, and R. Nieminen Theoretical Chemistry Accounts, 129 (2011) 3-5;doi:10.1007/s00214-011-0910-3 |
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9. Mechanisms of Postsynthesis Doping of Boron Nitride Nanostructures with Carbon from First-Principles Simulations, N. Berseneva, A. Krasheninnikov, and R. Nieminen Physical Review Letters, 107 (2011) 035501;doi:10.1103/PhysRevLett.107.035501 |
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10. Synthesis of graphene nanoribbons encapsulated in single-walled carbon nanotubes, A. Talyzin, I. Anoshkin, A. Krasheninnikov, R. Nieminen, and A. Nasibulin, H. Jiang, and E. Kauppinen Nano letters, 11 (2011) 4352;doi:10.1021/nl2024678 |
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11. Mechanism of swift chemical sputtering: Comparison of Be/C/W dimer bond breaking, K. Nordlund, C. Björkas, K. Vörtler, A. Meinander, A. Lasa, M. Mehine, and A. Krasheninnikov Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 269 (2011) 1257-1261;doi:10.1016/j.nimb.2010.12.080 |
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12. Production of defects in hexagonal boron nitride monolayer under ion irradiation, O. Lehtinen, E. Dumur, J. Kotakoski, A. Krasheninnikov, K. Nordlund, and J. Keinonen Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 269 (2011) 1327-1331;doi:10.1016/j.nimb.2010.11.027 |
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13. α-iron facet with enhanced carbon mobility
, S. Riikonen and L. Halonen Physical Review B, 83 (2011) 153401;doi:10.1103/PhysRevB.83.235423 |
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14. Widening of the hydrogen bonded
OH-stretching bands due to the wagging and OO-stretching modes in H2O-H2O
, A. L. Garden, L. Halonen and H. G. Kjaergaard Chem. Phys. Lett., 513 (2011) 167-172;doi:10.1016/j.cplett.2011.07.051 |
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15. Relativity and the mercury battery, P. Zaleski-Ejgierd and P. Pyykkö Phys. Chem. Chem. Phys. 13, (2011) 16510-16512 (2011).;doi:10.1039/C1CP21738K |
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16. Nuclear magnetic resonance parameters in water dimer, T. Pennanen, P. Lantto, M. Hakala, and J. Vaara Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 129, 313-324 (2011).;doi:10.1007/s00214-010-0782-y |
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17. Experimental and computational study of crystalline formic acid composed of the higher-energy conformer, M. Hakala and K. Marushkevich and L. Khriachtchev and K. Hämäläinen and M. Räsänen J. Chem. Phys, 134, 054506 (2011).;doi:10.1063/1.3533955 |
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18. Calculation of isotropic Compton profiles with Gaussian basis sets, J. Lehtola, M. Hakala, J. Vaara, and K. Hämäläinen Phys. Chem. Chem. Phys., 13, 5630-5641 (2011).;doi:10.1039/C0CP02269A |
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19. Inelastic X-ray scattering and vibrational effects at the K-edges of gaseous N2, N2O, and CO2, A. Sakko, S. Galambosi, J. Inkinen, T. Pylkkänen, M. Hakala, S. Huotari, and K. Hamalainen Phys. Chem. Chem. Phys., 13, 11678-11685 (2011).;doi:10.1039/C1CP20295B |
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20. Reexamining the Lyman-Birge-Hopfield band of N2, J. A. Bradley, A. Sakko, G. T. Seidler, A. Rubio, M. Hakala, K. Hämäläinen, G. Cooper, A. P. Hitchcock, K. Schlimmer, and K. P. Nagle Phys. Rev. A, 84, 022510 (2011).;doi:10.1103/PhysRevA.84.022510 |
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21. Temperature-Induced Structural Changes of Tetrahydrofuran Clathrate and of the Liquid Water/Tetrahydrofuran Mixture, F. Lehmkähler, A. Sakko, I. Steinke, C. Sternemann, M. Hakala, C. J. Sahle, T. Buslaps, L. Simonelli, S. Galambosi, M. Paulus, T. Pylkkänen, M. Tolan, and K. Hämäläinen The Journal of Physical Chemistry C, 115, 21009-21015 (2011).;doi:10.1021/jp207027p |
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22. Measurement of Two Solvation Regimes in Water-Ethanol Mixtures Using X-Ray Compton Scattering, I. Juurinen, K. Nakahara, N. Ando, T. Nishiumi, H. Seta, N. Yoshida, T. Morinaga, M. Itou, T. Ninomiya, Y. Sakurai, E. Salonen, K. Nordlund, K. Hämäläinen, and M. Hakala Phys. Rev. Lett., 107, 197401 (2011).;doi:10.1103/PhysRevLett.107.197401 |
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23. Temperature dependence of the near-edge spectrum of water, T. Pylkkänen, A. Sakko, M. Hakala, K. Hämäläinen, G. Monaco, and S. Huotari The Journal of Physical Chemistry B, Just Accepted Manuscript.;doi:10.1021/jp2015462 |
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24. High-precision diode-laser-based temperature measurement for air refractive index compensation, T. Hieta, M. Merimaa, M. Vainio, J. Seppä, and A. Lassila Appl. Opt., 50, 5990-5998 (2011);doi:10.1364/AO.50.005990 |
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25. Tuning and stability of a singly resonant continuous-wave optical parametric oscillator close to degeneracy, M. Vainio, C. Ozanam, V. Ulvila, and L. Halonen Opt. Express, 19, 22515-22527 (2011);doi:10.1364/OE.19.022515 |
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26. Frequency-comb-referenced molecular spectroscopy in the mid-infrared region, M. Vainio, M. Merimaa, and L. Halonen Opt. Lett., 36, 4122-4124 (2011);doi:10.1364/OL.36.004122 |
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27. Cavity-enhanced optical frequency doubler based on transmission-mode HänschCouillaud locking, M. Vainio, J. Bernard, and L. Marmet Applied Physics B: Lasers and Optics, 104, 897-908 (2011);doi:10.1007/s00340-011-4437-z |
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28. Stable operation of a cw optical parametric oscillator near the signalidler degeneracy, M. Vainio, and L. Halonen Opt. Lett., 36, 475-477 (2011);doi:10.1364/OL.36.000475 |
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29. Grating-cavity continuous-wave optical parametric oscillators for high-resolution mid-infrared spectroscopy, M. Vainio, M. Siltanen, J. Peltola, and L. Halonen Appl. Opt., 50, A1-A10 (2011);doi:10.1364/AO.50.0000A1 |
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30. Effective humidity in length measurements: comparison of three approaches, F. Pollinger, T. Hieta, M. Vainio, N. R. Doloca, A. Abou-Zeid, K. Meiners-Hagen, and M. Merimaa Meas. Sci. Technol. (submitted) |
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31. Decreased threshold of a continuous-wave OPO using a semiconductor gain mirror, M. Siltanen, T. Leinonen and L. Halonen Opt. Express 19, 19675-19680 (2011). |
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32. Identification of new dimers of formic acid: The use of a continuous-wave optical parametric oscillator in matrix isolation experiments, K. Marushkevich, M. Siltanen, M. Räsänen, L. Halonen, and L. Khriachtchev J. Phys. Chem. Lett., 2011, 2 (7), pp 695699 DOI:10.1021/jz2001858 |
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33. HXeOBr in a xenon matrix, L. Khriachtchev, S. Tapio, A. Domanskaya, M. Räsänen, K. Isokoski, and J. Lundell J. Chem. Phys. 134, 124307 (2011); doi:10.1063/1.3570826 |
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34. Controlled Synthesis of Single-Walled Carbon Nanotubes in an Aerosol Reactor, Y. Tian, A. G. Nasibulin, B. Aitchison, T. Nikitin, J. Pfaler, H. Jiang, Z. Zhu, L. Khriachtchev, D. P. Brown, and E. I. Kauppinen J. Phys. Chem. C, 2011, 115 (15), pp 73097318 DOI: 10.1021/jp112291f |
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35. Thermal study on electrospun polyvinylpyrrolidone/ammonium metatungstate nanofibers: optimising the annealing conditions for obtaining WO3 nanofibers, I. M. Szilagyi, E. Santala, M. Heikkilä, M. Kemell, T. Nikitin, L. Khriachtchev, M. Räsänen, M. Ritala, and M. Leskelä Journal of Thermal Analysis and Calorimetry, 105,73-81, DOI: 10.1007/s10973-011-1631-5 |
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36. Optical and structural properties of silicon-rich silicon oxide films: comparison of ion implantation and molecular beam deposition methods, T. Nikitin, K. Aittola, S. Novikov, M. Räsänen, R. Velagapudi, J. Sainio, J. Lahtinen, K. Mizohata, T. Ahlgren, and L. Khriachtchev Phys. Status Solidi A 208, No. 9, 21762181 (2011) / DOI 10.1002/pssa.201127028 |
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37. Conformation resolved induced infrared activity: trans- and cis-formic acid isolated in solid molecular hydrogen, L. O. Paulson, D. T. Anderson, J. Lundell, K. Marushkevich, M. Melavuori, and L. Khriachtchev J. Phys. Chem. A, in press |
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38. Matrix-isolation study of the phenol-water complex and phenol dimer, G. Yu. Gor, S. Tapio, A. V. Domanskaya, M. Räsänen, A. V. Nemukhin, and L. Khriachtchev Chem. Phys. Lett., in press |
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39. Optical and structural properties of silicon nanocrystals and laser-induced thermal effects, L. Khriachtchev J. Electrochem. Soc., in press |
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40. Bjorn Olof Roos (1937-2010), P. Pyykkö INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 111, 3260 (2011);doi:10.1002/qua.23115 |
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41. Benchmarking the Approximate Second-Order Coupled-Cluster Method on
Biochromophores, R. Send, V. Kaila, and D. Sundholm JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 2473-2484 (2011);doi:10.1021/ct200215d |
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42. A combined quantum chemical and crystallographic study on the oxidized
binuclear center of cytochrome c oxidase, V. Kaila, E. Oksanen, A. Goldman, D. Bloch, M. Verkhovsky, D. Sundholm, and M. Wikstrom BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS, 1807, 769-778 (2011);doi:10.1016/j.bbabio.2010.12.016 |
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43. Reduction of the virtual space for coupled-cluster excitation energies
of large molecules and embedded systems, R. Send, V. Kaila, and D. Sundholm J. Chem. Phys. 134, 214114 (2011); doi:10.1063/1.3596729 |
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44. Theoretical investigation of photoelectron spectra and magnetically
induced current densities in ring-shaped transition-metal oxides, H. Fliegl, O. Lehtonen, Y. Lin, M. Patzschke, and D. Sundholm Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) Volume 129, Numbers 3-5, 701-713, DOI: 10.1007/s00214-011-0946-4 |
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45. Aromatic Pathways in Conjugated Rings Connected by Single Bonds, S. Taubert, V. Kaila, and D. Sundholm International Journal of Quantum Chemistry, 111, 848857 (2011); DOI:10.1002/qua.22869 |
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46. On the superconductor mechanism of [bis(ethylenedithio)tetraselenafuvalene]2GaCl4, D. Sundholm Chemical Physics Letters, 503, 244-246(2011); doi:10.1016/j.cplett.2011.01.037 |
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47. Calculation of spin-current densities using gauge-including atomic
orbitals, S. Taubert, D. Sundholm, and J. Juselius J. Chem. Phys. 134, 054123 (2011); doi:10.1063/1.3549567 |
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48. Relativity and the Lead-Acid Battery, R. Ahuja, A. Blomqvist, P. Larsson, P. Pyykkö, and P. Zaleski-Ejgierd Phys. Rev. Lett. 106, 018301 (2011); doi:10.1103/PhysRevLett.106.018301 |
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49. Subtle effects control the polymerisation mechanism in alpha-diimine
iron catalysts, M. Johansson and M. Swart DALTON TRANSACTIONS 40, 8419-8428 (2011); doi:10.1039/C1DT10045A |
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50. A suggested periodic table up to Z ≤ 172, based on Dirac-Fock
calculations on atoms and ions, P. Pyykkö Phys. Chem. Chem. Phys., 2011, 13, 161-168 DOI: 10.1039/C0CP01575J |
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51. Going from strength to strength, J. Hordern, P. Earis, and P. Pyykkö Phys. Chem. Chem. Phys., 2011, 13, 18-21 DOI: 10.1039/c0cp90135k |
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52. Hydrogen-bond strengths by magnetically induced currents, H. Fliegl, O. Lehtonen, D. Sundholm, and V. Kaila Phys. Chem. Chem. Phys., 2011, 13, 434-437 DOI: 10.1039/C0CP00622J |
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53. Nuclear spin relaxation due to chemical shift anisotropy of gas-phase 129Xe, M. Hanni, P. Lantto, and J. Vaara Phys. Chem. Chem. Phys., 2011, 13, 13704-13708 DOI: 10.1039/C1CP21322A |
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54. NMR Shielding Constants in PH3, Absolute Shielding Scale, and the Nuclear Magnetic Moment of 31P, M. Hanni, P. Lantto, and J. Vaara J. Phys. Chem. A, 2011, 115 (38), pp 1061710623 DOI: 10.1021/jp2052739 |
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55. Solvation Structure and Dynamics of Ni2+(aq) from First Principles, J. Mares, H. Liimatainen, K. Laasonen, and J. Vaara J. Chem. Theory Comput., 2011, 7 (9), pp 29372946 DOI: 10.1021/ct200320z |
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56. Magnetic Properties of Ni2+(aq) from First Principles, J. Mares, H. Liimatainen, T. O. Pennanen, and J. Vaara J. Chem. Theory Comput., 2011, 7 (10), pp 32483260 DOI: 10.1021/ct200336c |
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57. Relativistic effects on group-12 metal nuclear shieldings, J. Roukala, A. F. Maldonado, J. Vaara, G. A. Aucar, and P. Lantto Phys. Chem. Chem. Phys., 2011, Advance Article DOI: 10.1039/C1CP22043H |
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58. Fully relativistic calculations of Faraday and nuclear spin-induced optical rotation in xenon, J. S. Ikäläinen, P. Lantto, and J. Vaara JCTC, submitted |
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59. Nuclear spin optical rotation and Faraday effect in gaseous and liquid water, J. T. Pennanen, S. Ikäläinen, P. Lantto, and J. Vaara JCTC, submitted |
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60. Precision measurements and calculations of nuclear spin optical rotation in organic liquids, J. J. Shi, S. Ikäläinen, J. Vaara, M. V. Romalis JACS, submitted |
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61. An ab initio study of van der Waals potential energy parameters for silver clusters, V. Hänninen, M. Korpinen, Q. Ren, R. Hinde and L. Halonen J. Phys. Chem. A, 115, 2332-2339 (2011). DOI: 10.1021/jp110234n |
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62. An ab initio Structural and Vibrational Investigation
of Sulfuric Acid Monohydrate, L. Partanen, V. Hänninen, and L. Halonen J. Phys. Chem. A, submitted |
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63. Computational high-frequency overtone spectra of the water ammonia complex, E. Sälli, T. Salmi and L. Halonen J. Phys. Chem. A, 115, 1159411605 (2011). |
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64. Background levels and diurnal variations of hydrogen cyanide in breath and emitted from skin, F. M. Schmidt, M. Metsälä, O. Vaittinen, and L. Halonen J. Breath Res. 5 046004 doi:10.1088/1752-7155/5/4/046004 |
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65. Exhaled breath biomonitoring using laser spectroscopy, O. Vaittinen, F. M. Schmidt, M. Metsälä, and L. Halonen Current Analytical Chemistry, accepted for publication |
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66. MD-Predicted phase diagrams for Pattern Formation, S. A. Norris, J. Samela, C. S. Madi, M. P. Brenner, L. Bukonte, M. Backman, F. Djurabekova, K. Nordlund, and M. J. Aziz Nature communications 2, 276 (2011). |
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67. Tracking defect type and strain relaxation in patterned Ge/Si(001) islands by x-ray forbidden reflection analysis, M. I. Richard, A. Malachias, J.-L. Rouviere, T. Yoon, Y.-H. Xie, V. Holy, E. Holmström, K. Nordlund, and T.-H. Metzger Phys. Rev. B 84, 075314 (2011). |
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68. Atomistic modeling of metal surfaces under electric fields: Direct coupling of electric fields to a molecular dynamics algorithm, F. Djurabekova, S. Parviainen, A. Pohjonen, and K. Nordlund Phys. Rev. E 83,026704 (2011). |
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69. Implementation of electronic processes into molecular dynamics simulations of nanoscale metal tips under electric fields, S. Parviainen, F. Djurabekova, H. Timko, and K. Nordlund Comput. Mater. Sci. 50, 2075 (2011). |
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70. Dislocation nucleation from near surface void under static tensile stress on surface in Cu, A. S. Pohjonen, F. Djurabekova, A. Kuronen, K. Nordlund, and S. Fitzgerald J. Appl. Phys. 110, 023509 (2011). |
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71. Molecular dynamics simulations of nanoscale metal tips under electric fields, S. Parviainen, F. Djurabekova, A. Pohjonen, and K. Nordlund, Nucl. Instr. Meth. Phys. Res. B 269, 1748 (2011). |
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72. Modelling the erosion of beryllium carbide surfaces, M. Mehine, C. Björkas, K. Vörtler, K. Nordlund, and M. I. Airila, Journal of Nuclear Materials 414, 1 (2011). |
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73. Large-scale molecular dynamics simulations of fracture in amorphous SiO2 through hypervelocity impact, E. Holmström, J. Samela, and K. Nordlund, EPL 96, 16005 (2011). |
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74. Development of Interatomic ReaxFF Potentials for AuSCH Systems, T. T. Järvi, A. C. T. van Duin, K. Nordlund, and W. A. Goddard, III, J. Phys. Chem. A 115, 10315 (2011). |
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75. Density fluctuations in swift heavy ion irradiated amorphous SiO2, P. Kluth, O. H. Pakarinen, F. Djurabekova, R. Giulian, M. C. Ridgway, A. P. Byrne, and K. Nordlund Phys. Rev. B (Rapid Commun.) (2011), submitted |
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76. Enhancement of defect production in Si nanowires, S. Hoilijoki, E. Holmström, and K. Nordlund J. Appl. Phys. 110, 043540 (2011). |
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77. Structure of Si/Ge nanoclusters: Kinetics and thermodynamics, A. Harjunmaaa, K. Nordlund, and A. Stukowski Comput. Mater. Sci. 50, 1504 (2011). |
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78. Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon, F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls Phys. Rev. B 84, 064216 (2011). |
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79. Molecular dynamics simulations of damage buildup by atomic and molecular projectiles in GaN, M. W. Ullah, A. Kuronen, F. Djurabekova, K. Nordlund, and P. Karaseov Proceedings of the 2011 Ion-Solid Interactions conference (Moscow aviation institute publisher, Moscow, Russia, 2011), pp. 250-254. |
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80. Ion Irradiation Effects in Silicon Nanowires, in Ion Beams--New Applications from Mesoscale to Nanoscale, K. Nordlund, S. Hoilijoki, and E. Holmström Vol. 1354 of MRS Symposium Proceedings, edited by G. Marletta, A. Oztarhan, J. Baglin, and D. Ila (MRS, Warrendale, PA, USA, 2011), pp. 11-1354-ii09-01. |
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81. Modeling high-energy radiation damage in nuclear and fusion applications, K. Trachenko, E. Zarkadoula, I. T. Todorov, M. T. Dove, D. J. Dunstan, and K. Nordlund J. Nucl. Mater. (2011), EMRS 2011 proceedings, accepted for publication. |
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82. Irradiation cascades in cementite: 0.1 to 10 keV Fe recoils, K. O. E. Henriksson and K. Nordlund Nucl. Instr. Meth. Phys. Res. B (2011), EMRS 2011 proceedings, accepted for publication. |
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83. Impact of keV-energy argon clusters on diamond and graphite, V. N. Popok, J. Samela, K. Nordlund, and V. P. Popov Nucl. Instr. Meth. Phys. Res. B (2011), EMRS 2011 proceedings, accepted for publication. |
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84. The effect of prolonged irradiation on defect production and ordering in Fe-Cr and Fe-Ni alloys, K. Vörtler, N. Juslin, G. Bonny, L. Malerba, and K. Nordlund J. Phys.: Condens. Matter. 23, 355007 (2011). |
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85. A study on the elongation of embedded Au nanoclusters in SiO2 by swift heavy ion irradiation using MD simulations, A. A. Leino, O. H. Pakarinen, F. Djurabekova, and K. Nordlund Nucl. Instr. Meth. Phys. Res. B (2011), EMRS 2011 proceedings, accepted for publication. |
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86. Energy Dependence of Processing and Breakdown Properties of Cu and Mo, H. Timko, M. Aicheler, P. Alknes, S. Calatroni, A. Oltedal, A. Toerklep, M. Taborelli, W. Wuensch, F. Djurabekova, and K. Nordlund Phys. Rev. ST-AB 14, 101003 (2011). |
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87. Influence of the picosecond defect distribution on damage accumulation in irradiated alpha-Fe, C. Björkas, K. Nordlund, and M. J. Caturla Phys. Rev. B (2011), submitted for publication. |
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88. Defect model for the dependence of breakdown rate on external electric fields, K. Nordlund and F. Djurabekova Phys. Rev. ST-AB (2011), submitted for publication. |
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89. Stopping of keV-energy argon clusters and radiation damage in diamond, V. N. Popok, J. Samela, K. Nordlund, and V. P. Popov Phys. Rev. B (2011), submitted for publication. |
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90. Analytical model of dislocation nucleation on a near-surface void under tensile surface stress, A. S. Pohjonen, F. Djurabekova, A. Kuronen, S. G. Fitzgerald, and K. Nordlund Phil. Mag. (2011), submitted for publication. |
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91. Modeling of cathode plasma initiation in copper vacuum arc discharges via particle-in-cell simulations, H. Timko, K. Matyash, R. Schneider, F. Djurabekova, K. Nordlund, S. Calatroni, and W. Wuensch Physics of Plasmas (2011), submitted for publication. |
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92. The Effect of C Concentration on Radiation Damage in Fe-Cr-C Alloys, A. Meinander, K. Henriksson, C. Björkas, K. Vörtler, and K. Nordlund J. Nucl. Mater. (2011), ICFRM conference paper, submitted for publication. |
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93. The gauge including magnetically induced current method, H. Fliegl, S. Taubert, O. Lehtonen, D. Sundholm Phys. Chem. Chem. Phys., 2011, 13, 20500-20518; DOI: 10.1039/C1CP21812C |
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94. Aromatic pathways in mono- and bisphosphorous singly Möbius twisted [28]
and [30]hexaphyrins, H. Fliegl, D. Sundholm, F. Pichierri Phys. Chem. Chem. Phys., 2011, 13, 20659-20665; DOI: 10.1039/C1CP21935A |
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95. Ab initio, density functional theory, and semi-empirical calculations,
M.P. Johansson, V.R.I. Kaila, D. Sundholm, a Chapter in ''Biomolecular simulations: methods and protocol'', Eds. E. Salonen and L. Monticelli, Humana Press, Springer, New York, (2011) (in press). |
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96. The effect of the protein environment on primary photo-excitation events
of retinal: Photorhodopsin and thermal isomerization, V.R.I. Kaila, R. Send, D. Sundholm, J. Phys. Chem. B (accepted). |
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97. Ab initio Calculations on the Triplet Properties of Organic
Semiconductor Molecules, M. Pabst, D. Sundholm, A. Köhn, J. Am. Chem. Soc. (submitted). |
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98. Subtle effects control the polymerisation mechanism in alpha-diimine iron
catalysts M. P. Johansson and M. Swart Dalton Trans. 40, 8419-8428 (2011); DOI: 10.1039/c1dt10045a |