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1. The direct approach to gravitation and electrostatics method for
periodic
systems, Sergio Losilla, Dage Sundholm, and Jonas Juselius J. Chem. Phys. 132 (2010) 024102; doi:10.1063/1.3291027 |
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2. Calculation of absorption and emission spectra of
[n]cycloparaphenylenes: the reason for the large Stokes shift Dage Sundholm, Stefan Taubert, and Fabio Pichierri Phys. Chem. Chem. Phys. 12 (2010) 2751-2757; DOI: 10.1039/b922175a |
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3. Role of non-hydrogen-bonded molecules in the oxygen K-edge spectrum of
ice T. Pylkkänen, V. M. Giordano, J.-C. Chervin, A. Sakko, M. Hakala, J. A. Soininen, K. Hämäläinen, G. Monaco, and S. Huotari J. Phys. Chem. B 114 (2010) 3804-3808; DOI: 10.1021/jp912208v |
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4. Structure of liquid linear alcohols J. Lehtola, M. Hakala, and K. Hämäläinen J. Phys. Chem. B 114 (2010) 6426-6436; DOI: 10.1021/jp909894y |
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5. WAu12(CO)12? M. P. Johansson and P. Pyykkö Chem. Commun. 46 (2010) 3762-3764; DOI: 10.1039/c0cc00045k |
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6. Bonding Trends in Molecular Compounds of Lanthanides: The Double-Bonded
Carbene Cations LnCH2+ (Ln=Sc,
Y, La-Lu) B. O. Roos and P. Pyykkö Chem. Eur. J. 46 (2010) 3762-3764; DOI: 10.1002/chem.200902310 |
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7. Theoretical study of H2 splitting and
storage by boron-nitrogen-based systems: a bimolecular case and some
qualitative aspects P. Pyykkö and C. Wang Phys. Chem. Chem. Phys. 12 (2010) 149-155; DOI: 10.1039/b917840f |
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8. Formulations of the closed-shell interactions in endohedral systems
C. Wang, M. Straka, and P. Pyykkö Phys. Chem. Chem. Phys. 12 (2010) 6187-6203; DOI: 10.1039/b922808j |
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9. Interpretation of the photoluminescence spectrum of
double quantum rings Tommy Vänskä and Dage Sundholm Phys. Rev. B 82 (2010) 085306(1-4); DOI: 10.1103/PhysRevB.82.085306 |
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10. Aromatic Pathways in Twisted Hexaphyrins Heike Fliegl, Dage Sundholm, Stefan Taubert, and Fabio Pichierri J. Phys. Chem. A 114 (2010) 7153-7161; DOI: 10.1021/jp1021517 |
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11. Chemical properties of the predicted 32-electron systems
Pu@Sn12 and Pu@Pb12 Jean-Pierre Dognon, Carine Clavaguéra, and Pekka Pyykkö Compt. Rend. Chimie 13 (2010) 884-888; DOI:10.1016/j.crci.2010.05.012 |
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12. Magnetically Induced Currents in [n]Cycloparaphenylenes, n=6-11
Stefan Taubert, Dage Sundholm, and Fabio Pichierri, J. Org. Chem. 75 (2010) 5867-5874; DOI: 10.1021/jo100902w |
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13. Ferrocene-like iron bis(dicarbollide), [3-FeIII-(1,2-
C2B9H11)2]-. The
First Experimental and Theoretical Refinement of a Paramagnetic
11B NMR Spectrum
Teemu O. Pennanen, Jan Machacek, Stefan Taubert, Juha Vaara, and Drahomir Hnyk, Physical Chemistry Chemical Physics 12 (2010) 7018-7025; DOI: 10.1039/B923891C |
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14. Electron spin resonance parameters of bulk oxygen vacancy in
semiconducting tin dioxide
Nergiz Özcan, Tommi Kortelainen, Vyacheslav Golovanov, Tapio T. Rantala, and Juha Vaara, Physical Review B 81 (2010) 235202:1-10; DOI: 10.1103/PhysRevB. 81.235202 |
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15. Understanding the NMR chemical shifts for 6-halopurines: Role of
structure, solvent and relativistic effects
Stanislav Standara, Katerina Malinakova, Radek Marek, Jaromir Marek, Michal Hocek, and Juha Vaara, Physical Chemistry Chemical Physics 12 (2010) 5126-5139; DOI: 10.1039/B921383J |
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16. Chemical distinction by nuclear spin optical rotation
Suvi Ikäläinen, Michael V. Romalis, Perttu Lantto, and Juha Vaara, Physical Review Letters 105 (2010) 153001:1-4; DOI: 10.1103/ PhysRevLett.105.153001 |
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17. Computational vibrational and electronic spectroscopy of the water
nitric oxide complex
T. Salmi, N. Runeberg, L. Halonen, J. R. Lane, and H. G. Kjaergaard J. Phys. Chem. A 114, 4835-4842 (2010); DOI: 10.1021/jp909441u |
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18. Variationally calculated vibrational energy levels of ammonia adsorbed
on a Ni(111) surface
E. Sälli, V. Hänninen, and L. Halonen J. Phys. Chem. C 114, 4550-4556 (2010); DOI: 10.1021/jp9105663 |
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19. Continuous-wave optical parametric oscillator based on a Bragg grating
M. Vainio, M. Siltanen, T. Hieta, and L. Halonen Opt. Lett. 35, 1527-1529 (2010); DOI: 10.1364/OL.35.001527 |
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20. Pump-tunable continuous-wave singly resonant optical parametric
oscillator from 2.5 to 4.4 micrometers
M. Siltanen, M. Vainio, and L. Halonen Opt. Express 18, 14087-14092 (2010); DOI: 10.1364/OE.18.014087 |
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21. Direct detection of acetylene in air by continuous wave cavity
ring-down spectroscopy
F. M. Schmidt, O. Vaittinen, M. Metsälä, P. Kraus, and L. Halonen Appl. Phys. B 101, 671-682 (2010); DOI: 10.1007/s00340-010-4027-5 |
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22. A Be-W interatomic potential
C. Björkas, K.O.E. Henriksson, M. Probst, and K. Nordlund J. Phys. Cond. Matter 22, 352206 (2010); DOI: 10.1088/0953-8984/22/35/352206 |
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23. Acetylene in breath: background levels and real-time eliminations
kinetics after smoking
M. Metsälä, F. M. Schmidt, M. Skyttä, O. Vaittinen, and L. Halonen J. Breath Res. 4 046003/1-046003/8 (2010); DOI: 10.1088/1752-7155/4/4/046003 |
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24. WAu12(CO)12?
M. P. Johansson and P. Pyykko Chem. Commun. 46, 3762-3764 (2010); DOI: 10.1039/C0CC00045K |
|
25. Formulations of the closed-shell interactions in endohedral systems
C. Wang, M. Straka and P. Pyykko Phys. Chem. Chem. Phys. 12, 6187-6203 (2010); DOI: 10.1039/B922808J |
|
26. Theoretical study of H2 splitting and storage by
boron-nitrogen-based systems: a
bimolecular case and some qualitative aspects
P. Pyykko and C. Wang Phys. Chem. Chem. Phys. 12, 149-155 (2010); DOI: 10.1039/B917840F |
|
27. Bonding Trends in Molecular Compounds of Lanthanides: The Double-Bonded
Carbene Cations LnCH2+ (Ln=Sc, Y, La-Lu)
B. Roos and P. Pyykko Chem. Eur. J. 16, 1521-3765 (2010); DOI: 10.1002/chem.200902310 |
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28. Magnetizabilities at Self-Interaction-Corrected Density Functional
Theory Level M. P. Johansson and M. Swart J. Chem. Theory Comput. 6, 3302-3311 (2010); DOI: 10.1021/ct100235b |
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29. Polymer Conformations in Internal (Polyspherical) Coordinates
Theory Level J. Pesonen and K.O.E Henriksson J. Comput Chem. 31, 1873-1881 (2010); DOI: 10.1002/jcc.21474 |
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30. Polymer Dynamics in Torsion Space
K.O.E. Henriksson and J. Pesonen J. Comput Chem. 31, 1882-1888 (2010); DOI: 10.1002/jcc.21475 |
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31. Formic and acetic acids in a nitrogen matrix: Enhanced stability of the
higher energy conformer
S. Lopes, A. Domanskaya, R. Fausto, M. Räsänen, and L. Khriachtchev J. Chem. Phys. 133, 144507 (2010); DOI: 10.1063/1.3484943 |
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32. The other conformer of peroxyformic acid
A. Domanskaya, A. Ermilov, N. Andrijchenko, and L. Khriachtchev Mol. Phys. 108, 2369-2375 (2010); DOI: 10.1080/00268976.2010.496375 |
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33. Interaction of formic acid with nitrogen: Stabilization of the
higher-energy conformer
K. Marushkevich, M. Räsänen, and L. Khriachtchev J. Phys. Chem. A 114, 10584-10589. (2010); DOI: 10.1021/jp105044r |
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34. HY...N2 and HXeY...N2 complexes in solid
xenon (Y = Cl and Br): Unexpected
suppression of the complex formation for deposition at higher temperature
L. Khriachtchev, S. Tapio, M. Räsänen, A. Domanskaya, and A. Lignell J. Chem. Phys. 133, 084309 (2010); DOI: 10.1063/1.3472976 |
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35. Infrared spectrum of elusive C2F radical: A matrix-isolation
and
computational study
R. Tarroni, L. Khriachtchev, A. Domanskaya, M. Räsänen, E. Misochko, and A. Akimov Chem. Phys. Lett. 493, 220-224 (2010); DOI: 10.1016/j.cplett.2010.05.027 |
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36. Local formation of HArF in solid argon: Low-temperature limit and
thermal activation
H. Lignell, L. Khriachtchev, A. Lignell, and M. Räsänen Fizika Nizkih Temperatur 36, 504-511 (2010); Low Temp. Phys. 36, 400-406 (2010); DOI: 10.1063/1.3432248 |
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37. Vibrational spectroscopy of trans and cis deuterated formic acid
(HCOOD): Anharmonic calculations and experiments in argon and neon
matrices
K. Marushkevich, L. Khriachtchev, J. Lundell, A. Domanskaya, M. Räsänen J. Mol. Spec. 259, 105-110 (2010); DOI: 10.1016/j.jms.2009.12.001 |
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38. Matrix-isolation and ab initio study of trans-trans and trans-cis
dimers of formic acid
K. Marushkevich, L. Khriachtchev, J. Lundell, A. Domanskaya, M. Räsänen J. Phys. Chem. A 114, 3495-3502 (2010); DOI: 10.1021/jp911515f |
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39. Matrix-isolation and ab initio study of HNgCCF and HCCNgF molecules (Ng
= Ar, Kr, and Xe)
L. Khriachtchev, A. Domanskaya, J. Lundell, A. Akimov, M. Räsänen, and E. Misochko J. Phys. Chem. A 114, 4181-4187 (2010); DOI: 10.1021/jp1001622 |
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40. Analysis of size distribution of single-walled carbon nanotubes using
optical absorption spectroscopy
Y. Tian, H. Jiang, J. Pfaler, Z. Zhen, A. Nasibulin, T. Nikitin, B. Aitchison, L. Khriachtchev, D. Brown, E. Kauppinen J. Phys. Chem. Lett. 1, 1143-1148 (2010); DOI: 10.1021/jz100161p |
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41. Ion irradiation of multi-walled boron nitride nanotubes
O. Lehtinen, T. Nikitin, A. V. Krasheninnikov, L. Sun, L. Khriachtchev, F. Banhart, T. Terao, D. Goldberg, and J. Keinonen Phys. Status Sol. C 7, 1256-1259 (2010); DOI: 10.1002/pssc.200982956 |
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42. Time-dependent density functional approach for the calculation of
inelastic
x-ray scattering spectra of molecules
Arto Sakko and Angel Rubio and Mikko Hakala, and Keijo Hämäläinen, J. Chem. Phys. 133 (2010) 174111; DOI: 10.1063/1.3503594 |
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43. Amorphous defect clusters of pure Si and type inversion in Si detectors
Eero Holmström, Kai Nordlund, and Mikko Hakala, Phys. Rev. B 82 (2010) 104111; DOI: 10.1103/PhysRevB.82.104111 |
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44. Anomalous Energetics in Tetrahydrofuran Clathrate Hydrate Revealed by
X-ray
Compton Scattering
Felix Lehmkühler, Arto Sakko, Christian Sternemann, Mikko Hakala, Kim Nygård, Christoph J. Sahle, Szabolcs Galambosi, Ingo Steinke, Sebastian Tiemeyer, Alexander Nyrow, Thomas Buslaps, Diego Pontoni, Metin Tolan, and Keijo Hämäläinen J. Phys. Chem. Lett. 1 (2010) 2832-2836; DOI: 10.1021/jz1010362 |
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45. Universal Signature of Hydrogen Bonding in the Oxygen K-Edge Spectrum
of
Alcohols
T. Pylkkänen, J. Lehtola, M. Hakala, A. Sakko, G. Monaco, S. Huotari, and K. Hämäläinen J. Phys. Chem. B 114 (2010) 13076-13083; DOI: 10.1021/jp106479a |
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46. Carbon and proton shielding tensors in methyl halides
Anu M. Kantola, Perttu Lantto, Juha Vaara, and Jukka Jokisaari Phys. Chem. Chem. Phys. 12 (2010) 2679-2692; DOI: 10.1039/B923506J |
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47. Inter-heme electron tunneling in cytochrome c oxidase
Ville R. I. Kaila, Mikael P. Johansson, Dage Sundholm, and Mårten Wikström Proc. Natl. Acad. Sci. (USA) 107 (2010) 21470-21475; DOI:10.1073/pnas.1005889107 |
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48. Effect of iron nanoparticle geometry on the energetics of carbon
interstititals, A. Tolvanen, A. Krasheninnikov, A. Kuronen, and K. Nordlund Physica Status Solidi (C), 1278 (2010) 1274-1278;doi:10.1002/pssc.200982959 |
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49. Migration and Localization of Metal Atoms on Strained
Graphene, O. Cretu, A. Krasheninnikov, J. Rodriguez-Manzo, L. Sun, R. Nieminen, and F. Banhart Physical Review Letters, 105 (2010) 196102;doi:10.1103/PhysRevLett.105.196102 |
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50. Defect-induced junctions between single- or double-wall carbon
nanotubes and metal crystals, J. Rodriguez-Manzo, A. Tolvanen, A. Krasheninnikov, K. Nordlund, A. Demortiere, and F. Banhart Nanoscale, 2 (2010) 901;doi:10.1039/c0nr00098a |
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51. Boron nitride formation on magnesium studied by ab initio
calculations, S. Riikonen, A. Foster, A. Krasheninnikov, and R. Nieminen Physical Review B, 81 (2010) 125442;doi:10.1103/PhysRevB.81.125442 |
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52. Ion irradiation of multi-walled boron nitride nanotubes, O. Lehtinen, T. Nikitin, A. Krasheninnikov, L. Sun, L. Khriachtchev, F. Banhart, T. Terao, D. Golberg, and J. Keinonen Physica Status Solidi (C), 1259 (2010) 1256-1259;doi:10.1002/pssc.200982956 |
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53. Migration of gold atoms in graphene ribbons: Role of the
edges, W. Zhang, L. Sun, Z. Xu, A. Krasheninnikov, P. Huai, Z. Zhu, and F. Banhart Physical Review B, 81 (2010) 125425;doi:10.1103/PhysRevB.81.125425 |
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54. Submonolayers of carbon on α-Fe facets: An ab initio study, S. Riikonen, A. Krasheninnikov, R. Nieminen Physical Review B, 82 (2010) 125459;doi:10.1103/PhysRevB.82.125459 |
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55. Electron knock-on damage in hexagonal boron nitride
monolayers, J. Kotakoski, C. Jin, O. Lehtinen, K. Suenaga, and A. Krasheninnikov Physical Review B, 82 (2010) 113404;doi:10.1103/PhysRevB.82.113404 |
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56. Effects of ion bombardment on a two-dimensional target: Atomistic
simulations of graphene irradiation, O. Lehtinen, J. Kotakoski, A. Krasheninnikov, A. Tolvanen, K. Nordlund, and J. Keinonen Physical Review B, 81 (2010) 153401;doi:10.1103/PhysRevB.81.153401 |
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57. Ion and electron irradiation-induced effects in nanostructured
materials, A. Krasheninnikov and K. Nordlund Journal of Applied Physics, 107 (2010) 071301;doi:10.1063/1.3318261 |
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58. Response of mechanically strained nanomaterials to irradiation: Insight
from atomistic simulations, E. Holmström, L. Toikka, A. Krasheninnikov, and K. Nordlund Physical Review B, 82 (2010) 045420;doi:10.1103/PhysRevB.82.045420 |
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59. A first-principles study on magnetic coupling between carbon adatoms on
graphene, I. Gerber, A. Krasheninnikov, A. Foster, and R. Nieminen New Journal of Physics, 12 (2010) 113021;doi:10.1088/1367-2630/12/11/113021 |
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60. Continuous-wave laser annealing of Si-rich oxide: A microscopic picture
of macroscopic Si SiO2 phase separation, L. Khriachtchev, T. Nikitin, M. Räsänen, A. Domanskaya, S. Boninelli, F. Iacona, A. Engdahl, J. Juhanoja, and S. Novikov J. Appl. Phys. 108, 124301 (2010); doi:10.1063/1.3520673 |
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61. How Far Can We Go? Quantum-Chemical Investigations of Oxidation State
plus IX, D. Himmel, C. Knapp, M. Patzschke, and S. Riedel CHEMPHYSCHEM. 11, 865-869 (2010); doi:10.1002/cphc.200900910 |
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62. Threshold defect production in germanium determined by density
functional theory molecular dynamics simulations, E. Holmström, K. Nordlund, and A. Kuronen Physica Scripta 81, 035601 (2010) |
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63. Classical molecular dynamics simulations of hypervelocity nanoparticle
impacts on amorphous silica, J. Samela and K. Nordlund Phys. Rev. B 81, 054108 (2010) |
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64. The effect of plasma impurities on the sputtering of tungsten
carbide, K. Vörtler, C. Björkas, and K. Nordlund 23, 085002 (2010), j. Phys.: Conden. Matter. |
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65. Growing multiple layers of porous semiconductors - a molecular dynamics
study, A. Harjunmaa and K. Nordlund EPL 91, 26002 (2010) |
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66. Contribution of Electronic Energy Deposition to the Atomic Cascade
Damage in Nanocrystals, in Materials for Nuclear Applications and Extreme
Environments, M. Backman, F. Djurabekova, O. H. Pakarinen, K. Nordlund, and M. Toulemonde MRS Symposium Proceedings, edited by R. Devanthan, C. Trautmann, A. Misra, and B. Wirth (MRS, Warrendale, PA, RSA, 2010) |
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67. Stopping of energetic argon cluster ions in graphite: role of cluster
momentum and charge, V. N. Popok, K. Samela, K. Nordlund, and E. E. B. Campbell Phys. Rev. B 82, 201403 (2010) |
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68. Hydrogen interaction with point defects in tungsten, K. Heinola, T. Ahlgren, K. Nordlund, and J. Keinonen Phys. Rev. B 82, 094102 (2010) |
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69. Optimization of large amorphous silicon and silica structures for
molecular dynamics simulations of energetic impacts, J. Samela, S. A. Norris, K. Nordlund, and M. J. Aziz Nucl. Instr. Meth. Phys. Res. B (2010) |
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70. Crater formation by single ions, cluster ions and ion
"showers", F. Djurabekova, J. Samela, H. Timko, K. Nordlund, S. Calatroni, M. Taborelli, and W. Wuensch Nucl. Instr. Meth. Phys. Res. B (2010), IBMM 2010 conference paper |
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71. Sputtering of freestanding metal nanocrystals, T. T. Järvi and K. Nordlund Nucl. Instr. Meth. Phys. Res. B (2010), IBMM 2010 conference paper |
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72. Defects in Carbon implanted Silicon calculated by classical potentials
and first principles methods, F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls Phys. Rev. B 82, 094110 (2010) |
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73. Breakdown Studies for the CLIC Accelerating Structures, S. Calatroni, A. Descoeudres, A. Hansen, J. W. Kovermann, M. Taborelli, H. Timko, W. Wuensch, F. Djurabekova, K. Nordlund, A. Pohjonen, and A. Kuronen Proceedings of the 2010 LINAC conference (2010) |