ÿþ<html> <head> <TITLE>Links to CMS publications 2011 </TITLE> <H1> <Font size=6>Publications of CoE CMS 2011</font> </H1> <body bgcolor=#ffffff> <table border=0 cellspacing=0 width=950 > <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://link.aps.org/doi/10.1103/PhysRevB.83.245420"> 1. Stone-Wales-type transformations in carbon nanostructures driven by electron irradiation,</a><br>J. Kotakoski, J. Meyer, S. Kurasch, D. Santos-Cottin, U. Kaiser, and A. Krasheninnikov <br> Physical Review B, 83 (2011) 245420; doi:10.1103/PhysRevB.83.245420 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://link.aps.org/doi/10.1103/PhysRevB.84.024114"> 2. Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study,</a><br>A. Gulans, A. Krasheninnikov, M. Puska, and R. Nieminen <br> Physical Review B, 84 (2011) 024114; doi:10.1103/PhysRevB.84.024114 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://link.aps.org/doi/10.1103/PhysRevB.83.115424"> 3. Atomistic simulations of the implantation of low-energy boron and nitrogen ions into graphene,</a><br>E. Åhlgren, J. Kotakoski, and A. Krasheninnikov <br> Physical Review B, 83 (2011) 115424; doi:10.1103/PhysRevB.83.115424 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.ncbi.nlm.nih.gov/pubmed/21411912"> 4. Cutting and controlled modification of graphene with ion beams.,</a><br>O. Lehtinen, J. Kotakoski, A. Krasheninnikov, and J. Keinonen <br> Nanotechnology, 22 (2011) 175306; doi:10.1088/0957-4484/22/17/175306 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://link.aps.org/doi/10.1103/PhysRevLett.106.105505"> 5. From Point Defects in Graphene to Two-Dimensional Amorphous Carbon,</a><br>J. Kotakoski, A. Krasheninnikov, U. Kaiser, and J. Meyer <br> Physical Review Letters, 106 (2011) 105505;doi:10.1103/PhysRevLett.106.105505 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://stacks.iop.org/1367-2630/13/i=7/a=073004?key=crossref.afefbfac8086bf178927bdc918637db3"> 6. Characterization of ion-irradiation-induced defects in multi-walled carbon nanotubes,</a><br>O. Lehtinen, T. Nikitin, A. Krasheninnikov, L. Sun, F. Banhart, L. Khriachtchev, and J. Keinonen <br> New Journal of Physics, 13 (2011) 073004;doi:10.1088/1367-2630/13/7/073004 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.ncbi.nlm.nih.gov/pubmed/21090760"> 7. Structural defects in graphene,</a><br>F. Banhart, J. Kotakoski, and A. Krasheninnikov <br> ACS nano, 5 (2011) 26-41;doi:10.1021/nn102598m </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.springerlink.com/index/10.1007/s00214-011-0910-3"> 8. Attractive interaction between transition-metal atom impurities and vacancies in graphene: a first-principles study,</a><br>A. Krasheninnikov, and R. Nieminen <br> Theoretical Chemistry Accounts, 129 (2011) 3-5;doi:10.1007/s00214-011-0910-3 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://link.aps.org/doi/10.1103/PhysRevLett.107.035501"> 9. Mechanisms of Postsynthesis Doping of Boron Nitride Nanostructures with Carbon from First-Principles Simulations,</a><br>N. Berseneva, A. Krasheninnikov, and R. Nieminen<br> Physical Review Letters, 107 (2011) 035501;doi:10.1103/PhysRevLett.107.035501 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.ncbi.nlm.nih.gov/pubmed/21875092"> 10. Synthesis of graphene nanoribbons encapsulated in single-walled carbon nanotubes,</a><br>A. Talyzin, I. Anoshkin, A. Krasheninnikov, R. Nieminen, and A. Nasibulin, H. Jiang, and E. Kauppinen <br> Nano letters, 11 (2011) 4352;doi:10.1021/nl2024678 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://linkinghub.elsevier.com/retrieve/pii/S0168583X1001013X"> 11. Mechanism of swift chemical sputtering: Comparison of Be/C/W dimer bond breaking,</a><br>K. Nordlund, C. Björkas, K. Vörtler, A. Meinander, A. Lasa, M. Mehine, and A. Krasheninnikov <br> 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 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://linkinghub.elsevier.com/retrieve/pii/S0168583X10008529"> 12. Production of defects in hexagonal boron nitride monolayer under ion irradiation,</a><br>O. Lehtinen, E. Dumur, J. Kotakoski, A. Krasheninnikov, K. Nordlund, and J. Keinonen <br> 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 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://prb.aps.org/abstract/PRB/v83/i23/e235423"> 13. &#945;-iron facet with enhanced carbon mobility ,</a><br>S. Riikonen and L. Halonen <br> Physical Review B, 83 (2011) 153401;doi:10.1103/PhysRevB.83.235423 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.sciencedirect.com/science/article/pii/S0009261411008670"> 14. Widening of the hydrogen bonded OH-stretching bands due to the wagging and OO-stretching modes in H2O-H2O ,</a><br>A. L. Garden, L. Halonen and H. G. Kjaergaard <br> Chem. Phys. Lett., 513 (2011) 167-172;doi:10.1016/j.cplett.2011.07.051 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/C1CP21738K"> 15. Relativity and the mercury battery,</a><br>P. Zaleski-Ejgierd and P. Pyykkö <br> Phys. Chem. Chem. Phys. 13, (2011) 16510-16512 (2011).;doi:10.1039/C1CP21738K </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://dx.doi.org/10.1007/s00214-010-0782-y"> 16. Nuclear magnetic resonance parameters in water dimer,</a><br>T. Pennanen, P. Lantto, M. Hakala, and J. Vaara <br> Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 129, 313-324 (2011).;doi:10.1007/s00214-010-0782-y </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://dx.doi.org/10.1063/1.3533955"> 17. Experimental and computational study of crystalline formic acid composed of the higher-energy conformer,</a><br>M. Hakala and K. Marushkevich and L. Khriachtchev and K. Hämäläinen and M. Räsänen <br> J. Chem. Phys, 134, 054506 (2011).;doi:10.1063/1.3533955 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://dx.doi.org/10.1039/C0CP02269A"> 18. Calculation of isotropic Compton profiles with Gaussian basis sets,</a><br>J. Lehtola, M. Hakala, J. Vaara, and K. Hämäläinen <br> Phys. Chem. Chem. Phys., 13, 5630-5641 (2011).;doi:10.1039/C0CP02269A </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://dx.doi.org/10.1039/C1CP20295B"> 19. Inelastic X-ray scattering and vibrational effects at the K-edges of gaseous N2, N2O, and CO2,</a><br>A. Sakko, S. Galambosi, J. Inkinen, T. Pylkkänen, M. Hakala, S. Huotari, and K. Hamalainen <br> Phys. Chem. Chem. Phys., 13, 11678-11685 (2011).;doi:10.1039/C1CP20295B </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://link.aps.org/doi/10.1103/PhysRevA.84.022510"> 20. Reexamining the Lyman-Birge-Hopfield band of N2,</a><br>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 <br> Phys. Rev. A, 84, 022510 (2011).;doi:10.1103/PhysRevA.84.022510 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.acs.org/doi/abs/10.1021/jp207027p"> 21. Temperature-Induced Structural Changes of Tetrahydrofuran Clathrate and of the Liquid Water/Tetrahydrofuran Mixture,</a><br>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 <br> The Journal of Physical Chemistry C, 115, 21009-21015 (2011).;doi:10.1021/jp207027p </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://link.aps.org/doi/10.1103/PhysRevLett.107.197401"> 22. Measurement of Two Solvation Regimes in Water-Ethanol Mixtures Using X-Ray Compton Scattering,</a><br>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 <br> Phys. Rev. Lett., 107, 197401 (2011).;doi:10.1103/PhysRevLett.107.197401 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.acs.org/doi/abs/10.1021/jp2015462"> 23. Temperature dependence of the near-edge spectrum of water,</a><br>T. Pylkkänen, A. Sakko, M. Hakala, K. Hämäläinen, G. Monaco, and S. Huotari <br> The Journal of Physical Chemistry B, Just Accepted Manuscript.;doi:10.1021/jp2015462 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://ao.osa.org/abstract.cfm?URI=ao-50-31-5990"> 24. High-precision diode-laser-based temperature measurement for air refractive index compensation,</a><br>T. Hieta, M. Merimaa, M. Vainio, J. Seppä, and A. Lassila <br> Appl. Opt., 50, 5990-5998 (2011);doi:10.1364/AO.50.005990 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.opticsexpress.org/abstract.cfm?URI=oe-19-23-22515"> 25. Tuning and stability of a singly resonant continuous-wave optical parametric oscillator close to degeneracy,</a><br>M. Vainio, C. Ozanam, V. Ulvila, and L. Halonen <br> Opt. Express, 19, 22515-22527 (2011);doi:10.1364/OE.19.022515 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://ol.osa.org/abstract.cfm?URI=ol-36-21-4122"> 26. Frequency-comb-referenced molecular spectroscopy in the mid-infrared region,</a><br>M. Vainio, M. Merimaa, and L. Halonen <br> Opt. Lett., 36, 4122-4124 (2011);doi:10.1364/OL.36.004122 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://dx.doi.org/10.1007/s00340-011-4437-z"> 27. Cavity-enhanced optical frequency doubler based on transmission-mode Hänsch–Couillaud locking,</a><br>M. Vainio, J. Bernard, and L. Marmet <br> Applied Physics B: Lasers and Optics, 104, 897-908 (2011);doi:10.1007/s00340-011-4437-z </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://ol.osa.org/abstract.cfm?URI=ol-36-4-475"> 28. Stable operation of a cw optical parametric oscillator near the signal–idler degeneracy,</a><br>M. Vainio, and L. Halonen <br> Opt. Lett., 36, 475-477 (2011);doi:10.1364/OL.36.000475 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://ao.osa.org/abstract.cfm?URI=ao-50-4-A1"> 29. Grating-cavity continuous-wave optical parametric oscillators for high-resolution mid-infrared spectroscopy,</a><br>M. Vainio, M. Siltanen, J. Peltola, and L. Halonen <br> Appl. Opt., 50, A1-A10 (2011);doi:10.1364/AO.50.0000A1 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 30. Effective humidity in length measurements: comparison of three approaches,</a><br>F. Pollinger, T. Hieta, M. Vainio, N. R. Doloca, A. Abou-Zeid, K. Meiners-Hagen, and M. Merimaa <br> Meas. Sci. Technol. (submitted) </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.opticsinfobase.org/oe/abstract.cfm?uri=oe-19-20-19675"> 31. Decreased threshold of a continuous-wave OPO using a semiconductor gain mirror,</a><br>M. Siltanen, T. Leinonen and L. Halonen <br> Opt. Express 19, 19675-19680 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.acs.org/doi/abs/10.1021/jz2001858"> 32. Identification of new dimers of formic acid: The use of a continuous-wave optical parametric oscillator in matrix isolation experiments,</a><br>K. Marushkevich, M. Siltanen, M. Räsänen, L. Halonen, and L. Khriachtchev <br> J. Phys. Chem. Lett., 2011, 2 (7), pp 695–699 DOI:10.1021/jz2001858 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://jcp.aip.org/resource/1/jcpsa6/v134/i12/p124307_s1"> 33. HXeOBr in a xenon matrix,</a><br>L. Khriachtchev, S. Tapio, A. Domanskaya, M. Räsänen, K. Isokoski, and J. Lundell <br> J. Chem. Phys. 134, 124307 (2011); doi:10.1063/1.3570826 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.acs.org/doi/abs/10.1021/jp112291f"> 34. Controlled Synthesis of Single-Walled Carbon Nanotubes in an Aerosol Reactor,</a><br>Y. Tian, A. G. Nasibulin, B. Aitchison, T. Nikitin, J. Pfaler, H. Jiang, Z. Zhu, L. Khriachtchev, D. P. Brown, and E. I. Kauppinen <br> J. Phys. Chem. C, 2011, 115 (15), pp 7309–7318 DOI: 10.1021/jp112291f </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.springerlink.com/content/2840765156j3565l/"> 35. Thermal study on electrospun polyvinylpyrrolidone/ammonium metatungstate nanofibers: optimising the annealing conditions for obtaining WO3 nanofibers,</a><br>I. M. Szilagyi, E. Santala, M. Heikkilä, M. Kemell, T. Nikitin, L. Khriachtchev, M. Räsänen, M. Ritala, and M. Leskelä <br> Journal of Thermal Analysis and Calorimetry, 105,73-81, DOI: 10.1007/s10973-011-1631-5 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.springerlink.com/content/2840765156j3565l/"> 36. Optical and structural properties of silicon-rich silicon oxide films: comparison of ion implantation and molecular beam deposition methods,</a><br>T. Nikitin, K. Aittola, S. Novikov, M. Räsänen, R. Velagapudi, J. Sainio, J. Lahtinen, K. Mizohata, T. Ahlgren, and L. Khriachtchev <br> Phys. Status Solidi A 208, No. 9, 2176–2181 (2011) / DOI 10.1002/pssa.201127028 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 37. Conformation resolved induced infrared activity: trans- and cis-formic acid isolated in solid molecular hydrogen,</a><br>L. O. Paulson, D. T. Anderson, J. Lundell, K. Marushkevich, M. Melavuori, and L. Khriachtchev <br> J. Phys. Chem. A, in press </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 38. Matrix-isolation study of the phenol-water complex and phenol dimer,</a><br>G. Yu. Gor, S. Tapio, A. V. Domanskaya, M. Räsänen, A. V. Nemukhin, and L. Khriachtchev <br> Chem. Phys. Lett., in press </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 39. Optical and structural properties of silicon nanocrystals and laser-induced thermal effects,</a><br>L. Khriachtchev <br> J. Electrochem. Soc., in press </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://onlinelibrary.wiley.com/doi/10.1002/qua.23115/pdf"> 40. Bjorn Olof Roos (1937-2010),</a><br>P. Pyykkö <br> INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 111, 3260 (2011);doi:10.1002/qua.23115 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.acs.org/doi/abs/10.1021/ct200215d"> 41. Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores,</a><br>R. Send, V. Kaila, and D. Sundholm <br> JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 2473-2484 (2011);doi:10.1021/ct200215d </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.sciencedirect.com/science/article/pii/S0005272810008030"> 42. A combined quantum chemical and crystallographic study on the oxidized binuclear center of cytochrome c oxidase,</a><br>V. Kaila, E. Oksanen, A. Goldman, D. Bloch, M. Verkhovsky, D. Sundholm, and M. Wikstrom <br> BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS, 1807, 769-778 (2011);doi:10.1016/j.bbabio.2010.12.016 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://jcp.aip.org/resource/1/jcpsa6/v134/i21/p214114_s1"> 43. Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems,</a><br>R. Send, V. Kaila, and D. Sundholm <br> J. Chem. Phys. 134, 214114 (2011); doi:10.1063/1.3596729 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.springerlink.com/content/t4771363u177263u/"> 44. Theoretical investigation of photoelectron spectra and magnetically induced current densities in ring-shaped transition-metal oxides,</a><br>H. Fliegl, O. Lehtonen, Y. Lin, M. Patzschke, and D. Sundholm <br> Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) Volume 129, Numbers 3-5, 701-713, DOI: 10.1007/s00214-011-0946-4 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.springerlink.com/content/t4771363u177263u/"> 45. Aromatic Pathways in Conjugated Rings Connected by Single Bonds,</a><br>S. Taubert, V. Kaila, and D. Sundholm <br> International Journal of Quantum Chemistry, 111, 848–857 (2011); DOI:10.1002/qua.22869 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.sciencedirect.com/science/article/pii/S0009261411000625"> 46. On the superconductor mechanism of [bis(ethylenedithio)tetraselenafuvalene]2GaCl4,</a><br>D. Sundholm <br> Chemical Physics Letters, 503, 244-246(2011); doi:10.1016/j.cplett.2011.01.037 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://jcp.aip.org/resource/1/jcpsa6/v134/i5/p054123_s1"> 47. Calculation of spin-current densities using gauge-including atomic orbitals,</a><br>S. Taubert, D. Sundholm, and J. Juselius <br> J. Chem. Phys. 134, 054123 (2011); doi:10.1063/1.3549567 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://link.aps.org/doi/10.1103/PhysRevLett.106.018301"> 48. Relativity and the Lead-Acid Battery,</a><br>R. Ahuja, A. Blomqvist, P. Larsson, P. Pyykkö, and P. Zaleski-Ejgierd <br> Phys. Rev. Lett. 106, 018301 (2011); doi:10.1103/PhysRevLett.106.018301 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.rsc.org/en/Content/ArticleLanding/2011/DT/c1dt10045a"> 49. Subtle effects control the polymerisation mechanism in alpha-diimine iron catalysts,</a><br>M. Johansson and M. Swart <br> DALTON TRANSACTIONS 40, 8419-8428 (2011); doi:10.1039/C1DT10045A </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c0cp01575j"> 50. A suggested periodic table up to Z &le; 172, based on Dirac-Fock calculations on atoms and ions,</a><br>P. Pyykkö <br> Phys. Chem. Chem. Phys., 2011, 13, 161-168 DOI: 10.1039/C0CP01575J </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/C0CP90135K"> 51. Going from strength to strength,</a><br>J. Hordern, P. Earis, and P. Pyykkö <br> Phys. Chem. Chem. Phys., 2011, 13, 18-21 DOI: 10.1039/c0cp90135k </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c0cp00622j"> 52. Hydrogen-bond strengths by magnetically induced currents,</a><br>H. Fliegl, O. Lehtonen, D. Sundholm, and V. Kaila <br> Phys. Chem. Chem. Phys., 2011, 13, 434-437 DOI: 10.1039/C0CP00622J </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c1cp21322a"> 53. Nuclear spin relaxation due to chemical shift anisotropy of gas-phase 129Xe,</a><br>M. Hanni, P. Lantto, and J. Vaara <br> Phys. Chem. Chem. Phys., 2011, 13, 13704-13708 DOI: 10.1039/C1CP21322A </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.acs.org/doi/abs/10.1021/jp2052739"> 54. NMR Shielding Constants in PH3, Absolute Shielding Scale, and the Nuclear Magnetic Moment of 31P,</a><br>M. Hanni, P. Lantto, and J. Vaara <br> J. Phys. Chem. A, 2011, 115 (38), pp 10617–10623 DOI: 10.1021/jp2052739 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.acs.org/doi/abs/10.1021/ct200320z"> 55. Solvation Structure and Dynamics of Ni2+(aq) from First Principles,</a><br>J. Mares, H. Liimatainen, K. Laasonen, and J. Vaara <br> J. Chem. Theory Comput., 2011, 7 (9), pp 2937–2946 DOI: 10.1021/ct200320z </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.acs.org/doi/abs/10.1021/ct200336c"> 56. Magnetic Properties of Ni2+(aq) from First Principles,</a><br>J. Mares, H. Liimatainen, T. O. Pennanen, and J. Vaara <br> J. Chem. Theory Comput., 2011, 7 (10), pp 3248–3260 DOI: 10.1021/ct200336c </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c1cp22043h"> 57. Relativistic effects on group-12 metal nuclear shieldings,</a><br>J. Roukala, A. F. Maldonado, J. Vaara, G. A. Aucar, and P. Lantto <br> Phys. Chem. Chem. Phys., 2011, Advance Article DOI: 10.1039/C1CP22043H </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 58. Fully relativistic calculations of Faraday and nuclear spin-induced optical rotation in xenon,</a><br>J. S. Ikäläinen, P. Lantto, and J. Vaara <br> JCTC, submitted </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 59. Nuclear spin optical rotation and Faraday effect in gaseous and liquid water,</a><br>J. T. Pennanen, S. Ikäläinen, P. Lantto, and J. Vaara <br> JCTC, submitted </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 60. Precision measurements and calculations of nuclear spin optical rotation in organic liquids,</a><br>J. J. Shi, S. Ikäläinen, J. Vaara, M. V. Romalis <br> JACS, submitted </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.acs.org/doi/abs/10.1021/jp110234n"> 61. An ab initio study of van der Waals potential energy parameters for silver clusters,</a><br>V. Hänninen, M. Korpinen, Q. Ren, R. Hinde and L. Halonen <br> J. Phys. Chem. A, 115, 2332-2339 (2011). DOI: 10.1021/jp110234n </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 62. An ab initio Structural and Vibrational Investigation of Sulfuric Acid Monohydrate,</a><br>L. Partanen, V. Hänninen, and L. Halonen <br> J. Phys. Chem. A, submitted </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.acs.org/doi/abs/10.1021/jp205529c"> 63. Computational high-frequency overtone spectra of the water ammonia complex,</a><br>E. Sälli, T. Salmi and L. Halonen <br> J. Phys. Chem. A, 115, 11594–11605 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://iopscience.iop.org/1752-7163/5/4/046004"> 64. Background levels and diurnal variations of hydrogen cyanide in breath and emitted from skin,</a><br>F. M. Schmidt, M. Metsälä, O. Vaittinen, and L. Halonen <br> J. Breath Res. 5 046004 doi:10.1088/1752-7155/5/4/046004 </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 65. Exhaled breath biomonitoring using laser spectroscopy,</a><br>O. Vaittinen, F. M. Schmidt, M. Metsälä, and L. Halonen <br> Current Analytical Chemistry, accepted for publication </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://arxiv.org/abs/1012.5142"> 66. MD-Predicted phase diagrams for Pattern Formation,</a><br>S. A. Norris, J. Samela, C. S. Madi, M. P. Brenner, L. Bukonte, M. Backman, F. Djurabekova, K. Nordlund, and M. J. Aziz <br> Nature communications 2, 276 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://prb.aps.org/abstract/PRB/v84/i7/e075314"> 67. Tracking defect type and strain relaxation in patterned Ge/Si(001) islands by x-ray forbidden reflection analysis,</a><br>M. I. Richard, A. Malachias, J.-L. Rouviere, T. Yoon, Y.-H. Xie, V. Holy, E. Holmström, K. Nordlund, and T.-H. Metzger <br> Phys. Rev. B 84, 075314 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pre.aps.org/abstract/PRE/v83/i2/e026704"> 68. Atomistic modeling of metal surfaces under electric fields: Direct coupling of electric fields to a molecular dynamics algorithm,</a><br>F. Djurabekova, S. Parviainen, A. Pohjonen, and K. Nordlund <br> Phys. Rev. E 83,026704 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.sciencedirect.com/science/article/pii/S0927025611000991"> 69. Implementation of electronic processes into molecular dynamics simulations of nanoscale metal tips under electric fields,</a><br>S. Parviainen, F. Djurabekova, H. Timko, and K. Nordlund <br> Comput. Mater. Sci. 50, 2075 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://jap.aip.org/resource/1/japiau/v110/i2/p023509_s1"> 70. Dislocation nucleation from near surface void under static tensile stress on surface in Cu,</a><br>A. S. Pohjonen, F. Djurabekova, A. Kuronen, K. Nordlund, and S. Fitzgerald <br> J. Appl. Phys. 110, 023509 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.sciencedirect.com/science/article/pii/S0168583X10009912"> 71. Molecular dynamics simulations of nanoscale metal tips under electric fields,</a><br>S. Parviainen, F. Djurabekova, A. Pohjonen, and K. Nordlund, <br> Nucl. Instr. Meth. Phys. Res. B 269, 1748 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.sciencedirect.com/science/article/pii/S002231151100290X"> 72. Modelling the erosion of beryllium carbide surfaces,</a><br>M. Mehine, C. Björkas, K. Vörtler, K. Nordlund, and M. I. Airila, <br> Journal of Nuclear Materials 414, 1 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://iopscience.iop.org/0295-5075/96/1/16005/fulltext"> 73. Large-scale molecular dynamics simulations of fracture in amorphous SiO2 through hypervelocity impact,</a><br>E. Holmström, J. Samela, and K. Nordlund, <br> EPL 96, 16005 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.acs.org/doi/abs/10.1021/jp201496x"> 74. Development of Interatomic ReaxFF Potentials for Au–S–C–H Systems,</a><br>T. T. Järvi, A. C. T. van Duin, K. Nordlund, and W. A. Goddard, III, <br> J. Phys. Chem. A 115, 10315 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 75. Density fluctuations in swift heavy ion irradiated amorphous SiO2,</a><br>P. Kluth, O. H. Pakarinen, F. Djurabekova, R. Giulian, M. C. Ridgway, A. P. Byrne, and K. Nordlund <br> Phys. Rev. B (Rapid Commun.) (2011), submitted </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://jap.aip.org/resource/1/japiau/v110/i4/p043540_s1"> 76. Enhancement of defect production in Si nanowires,</a><br>S. Hoilijoki, E. Holmström, and K. Nordlund <br> J. Appl. Phys. 110, 043540 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://www.sciencedirect.com/science/article/pii/S0927025610006646"> 77. Structure of Si/Ge nanoclusters: Kinetics and thermodynamics,</a><br>A. Harjunmaaa, K. Nordlund, and A. Stukowski <br> Comput. Mater. Sci. 50, 1504 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://prb.aps.org/abstract/PRB/v84/i6/e064126"> 78. Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon,</a><br>F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls <br> Phys. Rev. B 84, 064216 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 79. Molecular dynamics simulations of damage buildup by atomic and molecular projectiles in GaN,</a><br>M. W. Ullah, A. Kuronen, F. Djurabekova, K. Nordlund, and P. Karaseov <br> Proceedings of the 2011 Ion-Solid Interactions conference (Moscow aviation institute publisher, Moscow, Russia, 2011), pp. 250-254. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 80. Ion Irradiation Effects in Silicon Nanowires, in Ion Beams--New Applications from Mesoscale to Nanoscale,</a><br>K. Nordlund, S. Hoilijoki, and E. Holmström<br> 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. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 81. Modeling high-energy radiation damage in nuclear and fusion applications,</a><br>K. Trachenko, E. Zarkadoula, I. T. Todorov, M. T. Dove, D. J. Dunstan, and K. Nordlund<br> J. Nucl. Mater. (2011), EMRS 2011 proceedings, accepted for publication. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 82. Irradiation cascades in cementite: 0.1 to 10 keV Fe recoils,</a><br>K. O. E. Henriksson and K. Nordlund<br> Nucl. Instr. Meth. Phys. Res. B (2011), EMRS 2011 proceedings, accepted for publication. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 83. Impact of keV-energy argon clusters on diamond and graphite,</a><br>V. N. Popok, J. Samela, K. Nordlund, and V. P. Popov<br> Nucl. Instr. Meth. Phys. Res. B (2011), EMRS 2011 proceedings, accepted for publication. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://iopscience.iop.org/0953-8984/23/35/355007"> 84. The effect of prolonged irradiation on defect production and ordering in Fe-Cr and Fe-Ni alloys,</a><br>K. Vörtler, N. Juslin, G. Bonny, L. Malerba, and K. Nordlund <br> J. Phys.: Condens. Matter. 23, 355007 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 85. A study on the elongation of embedded Au nanoclusters in SiO2 by swift heavy ion irradiation using MD simulations,</a><br>A. A. Leino, O. H. Pakarinen, F. Djurabekova, and K. Nordlund<br> Nucl. Instr. Meth. Phys. Res. B (2011), EMRS 2011 proceedings, accepted for publication. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://prst-ab.aps.org/abstract/PRSTAB/v14/i10/e101003"> 86. Energy Dependence of Processing and Breakdown Properties of Cu and Mo,</a><br>H. Timko, M. Aicheler, P. Alknes, S. Calatroni, A. Oltedal, A. Toerklep, M. Taborelli, W. Wuensch, F. Djurabekova, and K. Nordlund <br> Phys. Rev. ST-AB 14, 101003 (2011). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 87. Influence of the picosecond defect distribution on damage accumulation in irradiated alpha-Fe,</a><br>C. Björkas, K. Nordlund, and M. J. Caturla<br> Phys. Rev. B (2011), submitted for publication. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 88. Defect model for the dependence of breakdown rate on external electric fields,</a><br>K. Nordlund and F. Djurabekova<br> Phys. Rev. ST-AB (2011), submitted for publication. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 89. Stopping of keV-energy argon clusters and radiation damage in diamond,</a><br>V. N. Popok, J. Samela, K. Nordlund, and V. P. Popov<br> Phys. Rev. B (2011), submitted for publication. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a> 90. Analytical model of dislocation nucleation on a near-surface void under tensile surface stress,</a><br>A. S. Pohjonen, F. Djurabekova, A. Kuronen, S. G. Fitzgerald, and K. Nordlund<br> Phil. Mag. (2011), submitted for publication. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a > 91. Modeling of cathode plasma initiation in copper vacuum arc discharges via particle-in-cell simulations,</a><br>H. Timko, K. Matyash, R. Schneider, F. Djurabekova, K. Nordlund, S. Calatroni, and W. Wuensch<br> Physics of Plasmas (2011), submitted for publication. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a> 92. The Effect of C Concentration on Radiation Damage in Fe-Cr-C Alloys,</a><br>A. Meinander, K. Henriksson, C. Björkas, K. Vörtler, and K. Nordlund<br> J. Nucl. Mater. (2011), ICFRM conference paper, submitted for publication. </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21812c"> 93. The gauge including magnetically induced current method,</a><br>H. Fliegl, S. Taubert, O. Lehtonen, D. Sundholm <br> Phys. Chem. Chem. Phys., 2011, 13, 20500-20518; DOI: 10.1039/C1CP21812C</td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp21935a"> 94. Aromatic pathways in mono- and bisphosphorous singly Möbius twisted [28] and [30]hexaphyrins,</a><br>H. Fliegl, D. Sundholm, F. Pichierri <br> Phys. Chem. Chem. Phys., 2011, 13, 20659-20665; DOI: 10.1039/C1CP21935A</td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a> 95. Ab initio, density functional theory, and semi-empirical calculations, </a><br>M.P. Johansson, V.R.I. Kaila, D. Sundholm, <br> a Chapter in ''Biomolecular simulations: methods and protocol'', Eds. E. Salonen and L. Monticelli, Humana Press, Springer, New York, (2011) (in press). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a> 96. The effect of the protein environment on primary photo-excitation events of retinal: Photorhodopsin and thermal isomerization,</a><br> V.R.I. Kaila, R. Send, D. Sundholm, J. Phys. Chem. B (accepted). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a> 97. Ab initio Calculations on the Triplet Properties of Organic Semiconductor Molecules, </a><br> M. Pabst, D. Sundholm, A. Köhn, J. Am. Chem. Soc. (submitted). </td></tr> <tr><td ALIGN=LEFT><br></tr> <tr><td ALIGN=LEFT><a href="http://pubs.rsc.org/en/Content/ArticleLanding/2011/DT/c1dt10045a"> 98. Subtle effects control the polymerisation mechanism in alpha-diimine iron catalysts</a> <br> M. P. Johansson and M. Swart <br> Dalton Trans. 40, 8419-8428 (2011); DOI: 10.1039/c1dt10045a </td></tr> </html>