Publications
2017
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ICME 2017doi:
2015
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CIO Reviewdoi:
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ApplCatA, 2015 vol. 495 pp. 115-123.
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Journal of Nuclear Materials 460: 82–96.(2015)
2014
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Journal of Nuclear Materials 445, no. 1: 241–250. (2014)
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J. Phys. Chem. C, 118 (13), 6934 (2014)doi: 10.1021/jp501538v
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15th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE), 2014
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J Chem Eng Data, 2014 p. 140603143218005.
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Modelling Simul. Mater. Sci. Eng. 22, 075009 (2014)
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Materials Science & Engineering A 618 (2014) 398-405
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Modelling and Simulation in Materials Science and Engineering, 2014 vol. 22 (8) p. 085012.doi:
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Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles Dec (2014)doi: 10.2516/ogst/2014041
2013
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Journal of Applied Physics, 113(2), 023706–023706–7.(2013)doi: 10.1063/1.4774078
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Journal of Physics: Condensed Matter, 25(7), 075402 (2013)
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Oil & Gas Science and Technology – Revue d’IFP Energies Nouvelles.doi: 10.2516/ogst/2012042
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Journal of Applied Physics 114, no. 3: 033533. (2013)doi: 10.1063/1.4816094
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Nature Communications 4, 2800 (2013)doi: 10.1038/ncomms3800
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Mol. Sim. 39, 1165 (2013)
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Oil & Gas Science and Technology – Revue d’IFP Energies Nouvellesdoi: 10.2516/ogst/2013134
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Journal of Chemical Physics 139, 214707 (2013)doi: 10.1063/1.4837697
2012
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N. Iwamoto et al. (eds.), Molecular Modeling and Multiscaling Issues for Electronic Material Applications, Springer 2012
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Journal of Catalysis 289, no. C (May 1, 2012): 227–237
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Physical Chemistry Chemical Physics 14, no. 10 (2012): 3369.doi: 10.1039/c2cp23370c
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Journal of the American Chemical Society 134, no. 15 (April 18, 2012): 6767–6775.doi: 10.1021/ja3008566
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Journal of the American Chemical Society 134, no. 37: 15476–15487.doi: 10.1021/ja305366r
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Thermodynamic and mechanical properties of lanthanum–magnesium phases from density functional theoryJournal of Alloys and Compounds, 512(1), 296–310 (2012)
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Physical Review B. 86 (1) 014107 (2012)
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Journal of Materials Science, 47(21), 7542–7548 (2012)
2011
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Phys. Rev. B 83, 224104 (2011)
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Phys. Rev. Lett. 107, 016401 (2011)
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The Journal of Physical Chemistry C 115, no. 39 (October 6, 2011): 19394–19404.doi: 10.1021/jp204059q
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Chemistry - A European Journal 17, no. 44 (September 27, 2011): 12302–12309.
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J. Chem. Phys. 134, 024116 (2011)doi: 10.1063/1.3524336
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International Journal of Hydrogen Energy, vol 36(17), pp 10737-10747
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J. Phys. Condens. Matter 23 (2011) 116003
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Journal of Solid State Chemistry 184, no. 4 (April 1, 2011): 797–804
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Physical Chemistry Chemical Physics 13, no. 35 (2011): 15955.doi:
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Ukr. J. Phys. 2011. Vol. 56, No. 8 56 (2011): 763.doi:
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L'actualité chimique 353-354: 66 (2011)doi:
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Fluid Phase Equilibria 304, 21 (2011)
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Physical Review B, 84(9), 094122
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Materials Science Forum, 690, 15–18 (2011)
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Journal of Membrane Science 375, 96–103 (2011)
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Acta Materialia 59, 3214–3228 (2011)
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The Journal of Physical Chemistry Letters, 2(2), 67–72 (2011)doi: 10.1021/jz1015789
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Nano Letters, 11(9), 3714–3719 (2011)doi: 10.1021/nl2017459
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Journal of Chemical Theory and Computation, 7(4), 1090–1101 (2011)doi: 10.1021/ct1005505
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Towards Crystal Structure Prediction of Complex Organic Compounds - a Report on the Fifth Blind TestActa Cryst (2011). B67, 535-551
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Journal of Materials 63, no. 11: 24–32. (2011)
2010
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Applied Physics Letters 96(10), 3502 (2010)doi: 10.1063/1.3353993
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Intermetallics 18(4), 417 (2010)
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Chem. Phys. Chem. 11, 105 (2010)
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J. Electrochem. Soc. 157(5), A558 (2010)doi: 10.1149/1.3327913
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Journal of Physics: Condensed Matter vol. 22 (38) pp. 384215 (2010)
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Computational Materials Science 50, no. 2: 301–307. (2010)
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Applied Physics Letters 97, 162903 (2010)doi: 10.1063/1.3500821
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Ann. Phys. (2010) vol. 1 pp. 8
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Nature Mater. 9, 741–744 (2010)doi: 10.1038/NMAT2806
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Acta Mater. 58, 4332 (2010)
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J. Phys.: Condens. Matter 22 384205 (2010)
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Phys. Rev. B 81, 115126 (2010)
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Physical Review B, 82(2), 024110
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Nature Materials 9, 750 (2010)doi: 10.1038/nmat2813
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Journal of Nuclear Materials 404, no. 2: 121–127. (2010)
2009
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Proceedings of Top Fuel 2009, paper 2165doi:
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Oil & Gas Sci. Tech. Rev. IFP 64, 707 (2009)doi: 10.2516/ogst/2009004
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J. Phys.: Condens. Matter
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Phys. Rev. Lett. 103, 056401 (2009)
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Phys. Rev. B 80, 134119 (2009)
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Physical Review Letters, 102(7), 073005 (2009)
2008
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Journal of Physics: Condensed Matter 20, 064243 (2008)
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Physical Review B Condensed Matter 77, 134305 (2008)
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Physical Review B Condensed Matter 78, 121201 (2008)
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Journal of Computational Chemistry 29(13), 2044-2078 (2008)doi: 10.1002/jcc.21057
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Journal of Physics: Condensed Matter 20(6), 064229 (2008)
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Physical Review B Condensed Matter 77, 144301 (2008)
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Journal of Physics: Condensed Matter 20, 064201 (2008)
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Physical Review B Condensed Matter 78(10), 104116 (2008)
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Physical Review Letters 100(4), 5507 (2008)
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Journal of Alloys and Compounds 459(1-2), 438-446 (2008)
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Acc. Chem. Res. 41, 157 (2008)doi: 10.1021/ar700111a
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Phys. Rev. B 77, 045136 (2008)
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New J. Phys. 10 063020 (2008)
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Phys. Rev. B 77, 245202 (2008)
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Journal of Applied Physics, 104(3), 034310.doi: 10.1063/1.2968240
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Solid State Communications 146 324 (2008)
2007
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Physical Review B Condensed Matter 75, 195315 (2007)
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Physical Review B Condensed Matter 76, 195440 (2007)
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Physical Review B Condensed Matter 75, 195128 (2007)
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Physical Review Letters 99, 217001 (2007)
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Physical Review B Condensed Matter 76, 014121 (2007)
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Physical Review Letters 99, 246403 (2007)
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Applied Catalysis A: General 322, 76-91 (2007)
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Inorganic Chemistry 46(4), 1401-1409 (2007)doi: 10.1021/ic062032e
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Physical Review B Condensed Matter 76, 092102 (2007)
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Physical Review B Condensed Matter 76, 014424 (2007)
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J. Am. Chem. Soc. 129, 1912 (2007)doi: 10.1021/ja063208e
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Fluid Phase Equilibria (2007) vol. 261 (1-2) pp. 168-175
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J. Chem. Phys. 127, 024103 (2007)doi: 10.1063/1.2747249
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Journal of Alloys and Compounds 446–447, 188–194 (2007)
2006
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Journal of Chemical Physics 124(15), 4709 (2006)doi: 10.1063/1.2187006
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Physical Review B Condensed Matter 73, 045112 (2006)
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Oil & Gas Science and Technology-Revue de l'IFP 61(4), 580 (2006)doi:
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GM Research & Development Center, 63 (2006)doi:
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J. Chem. Phys. 125, 249901 (2006)doi: 10.1063/1.2403866
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Journal of Computational Chemistry, 27(15), 1787–1799. (2006)doi: 10.1002/jcc.20495
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J. Mater. Chem.16, 1154 (2006)doi: 10.1039/B514773E
2005
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Scripta Materialia 52(3), 205-210 (2005)
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Journal of Chemical Physics 122, 234102 (2005)doi: 10.1063/1.1926272
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Applied Physics Letters 87(4), 1910 (2005)doi: 10.1063/1.2000340
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Physical Review B Condensed Matter 72, 125120 (2005)
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Journal of Chemical Physics 122, 064707 (2005)doi: 10.1063/1.1849157
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Materials Science-Poland 23(2), 365 (2005)doi:
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Physical Review B Condensed Matter 72, 054440 (2005)
2004
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Physical Review B Condensed Matter 70, 125411 (2004)
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Physical Review B Condensed Matter 69, 235401 (2004)
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Applied Physics Letters 85(16), 3465 (2004)doi: 10.1063/1.1808503
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Applied Physics Letters 85(3), 392 (2004)doi: 10.1063/1.1773924
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Physical Review B Condensed Matter 69, 195409 (2004)
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Phys. Rev. B 69, 085102 (2004)
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Phys. Rev. B 69, 075413 (2004)
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Phys. Rev. B 70, 125426 (2004)
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Phys. Rev. B 69, 165107 (2004)
2003
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J. Catalysis 214, 68 (2003)
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Technical Report OSTI 821509doi: 10.2172/821509
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J. Phys.: Condens. Matter 15, 979 (2003)
2002
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Journal of Physical Chemistry B 106(21), 5483 (2002)doi: 10.1021/jp014190r
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Physical Review B Condensed Matter 66, 224112 (2002)
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Physical Review B Condensed Matter 65, 104104 (2002)
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Acta Crystallographica Section B 58(3), 349-357 (2002)
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Phys. Rev. B 66, 224409 (2002)
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phys. stat. sol. (b) 229, 1155 (2002)
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Phys. Rev. B 66, 195338 (2002)
2001
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Macromolecular Symposia 171(1), 45-56 (2001)
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Applied Physics Letters 79(3), 368-370 (2001)doi: 10.1063/1.1383282
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Physical Chemistry Chemical Physics 3(1), 80-86 (2001)doi: 10.1039/b007281h
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Physica B: Physics of Condensed Matter 307, 191 (2001)
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Physical Review B Condensed Matter 63, 174103 (2001)
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J. Phys. Chem. A 105, 895 (2001)doi: 10.1021/jp0031000
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J. Phys. Chem. A 105, 2936 (2001)doi: 10.1021/jp004262z
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Eur. Phys. J. B 22, 443–453 (2001)
2000
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Journal of Physical Chemistry B 104(19), 4745-4753 (2000)doi: 10.1021/jp994064b
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Physical Review B Condensed Matter 61(7), 4677 (2000)
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Framework dynamics including computer simulations of the water adsorption isotherm of zeolite Na-MAPPhysical Chemistry Chemical Physics 2(18), 4255-4264 (2000)doi: 10.1039/b003771k
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Physical Chemistry Chemical Physics 2(18), 4249-4254 (2000)doi: 10.1039/b003770m
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Phys. Rev. B 62, 11556–11570 (2000)
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Ab initio methods as an integral part of microelectronic materials modeling: status and perspectivesMaterials Science in Semiconductor Processing 3, 3–11 (2000)
1999
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Physical Review B Condensed Matter 59(11), 7413-7421 (1999)
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Fluid Phase Equilibria 161(1), 45 (1999)
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Physical Review B Condensed Matter 59(3), 1758 (1999)
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Langmuir 15(25), 8678-8685 (1999)doi: 10.1021/la990305v
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Rev. Modern Phys. 71, S59 (1999)
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J. Chem. Phys. 110, 5029 (1999)doi: 10.1063/1.478401
1998
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Physical Review Letters (1998) vol. 80 (20) pp. 4466-4469
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J. Chem. Phys. 108, 6109 (1998)doi: 10.1063/1.476021
1997
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Physical Review Letters 78(21), 4063-4066 (1997)
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Phys. Rev. Lett. 79, 4353 (1997)
1996
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Physical Review B Condensed Matter 54(16), 11169 (1996)
1991
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Psychological Reports 69, no. 3 (December 1991): 1165–1166
1989
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New York: Oxford University Pressdoi:
1977
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J. Am. Chem. Soc 60, 488 (1977)
1976
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J. Appl. Cryst. 10, 73 (1977)