Forschungszentrum Jülich
Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren (HGF)

Peter-Grünberg-Institut (PGI-1)


  1. R. O. Jones, J. Kalikka, aand J. Akola,
    Memory Effect in Crystallization of Amorphous Ge2Sb2Te5
    in 'NIC Symposium 2016, Proceedings', K. Binder, M. Müller, M. Kremer, and A. Schnurpfeil (Editors),
    Forschungszentrum Jülich, NIC Series Volume 48, pp. 209-216 (2016).
    ISBN 978-3-95806-109-5
    pdf
  2. J. Akola, B. Beuneu, R. O. Jones, P. Jóvári, I. Kaban, J. Kolář, I. Voleská, and T. Wágner,
    Structure of amorphous Ag/Ge/S alloys: Experimentally constrained density functional study
    J. Phys.: Condens. Matter 27, 485304--1-10 (2015)
    pdf
    Supporting information: pdf ASCII ASCII
  3. R. O. Jones,
    Density functional theory: Its origins, rise to prominence, and future
    Rev. Mod. Phys. 87, 897-923 (2015)
    pdf
  4. J. Akola, J. Kalikka, and R. O. Jones,
    The Prototype Phase Change Material Ge2Sb2Te5: Amorphous Structure and Crystallization,
    in "Molecular Dynamics Simulations of Disordered Materials", C. Massobrio, J. Du,
    M. Bernasconi, and P. S. Salmon (Editors), Springer Series in Materials Science, Volume 215,
    pp. 457--484, Springer International, Cham (2015)
    pdf

  5. J. Kalikka, J. Akola, and R. O. Jones,
    Simulation of crystallization in Ge2Sb2Te5: A memory effect in the canonical phase-change material
    Phys. Rev. B 90, 184109--1-9 (2014)
    pdf
    Supporting information: pdf
  6. J. Akola, N. Atodiresei, J. Kalikka, J. Larrucea, and R. O. Jones,
    Structure and dynamics in liquid bismuth and Bin clusters: A density functional study
    J. Chem. Phys. 141, 195503--1-9 (2014)
    pdf
    Supporting information: pdf ASCII
  7. J. Akola, P. Jóvári, I. Kaban, I. Voleská, J. Kolář, T. Wágner, and R. O. Jones,
    Structure, electronic, and vibrational properties of amorphous AsS2 and AgAsS2: Experimentally constrained density functional study
    Phys. Rev. B 89, 064202--1-9 (2014)
    pdf
    Supporting information: pdf
  8. R. O. Jones,
    Density Functional Theory for Emergents
    in 'Emergent Phenomena in Correlated Matter", E. Pavarini, E. Koch, and U. Schollwöck (Editors),
    Schriften des Forschungszentrum Jülich, Reihe Modelling und Simulation, Vol. 3, ISBN 978-3-89336-884-6, pp. 1.1--1.23 (2013).
    pdf
  9. J. Kalikka, J. Akola, and R. O. Jones,
    Density functional simulations of structure and polymorphism in Ga/Sb films
    J. Phys.: Condens. Matter 25, 115801--1-12 (2013)
    pdf
  10. J. Kalikka, J. Akola, J. Larrucea, and R. O. Jones,
    Nucleus-driven crystallization of amorphous Ge2Sb2Te5: A density functional study
    Phys. Rev. B 86, 144113--1-10 (2012)
    pdf
    Supporting information: pdf
  11. J. Akola and R. O. Jones,
    Amorphous structures of Ge/Sb/Te alloys: Density functional simulations
    Phys. Status Solidi B 249, 1851-1860 (2012)
    pdf
  12. I. Voleská, J. Akola, P. Jóvári, J. Gutwirth, T. Wágner, Th. Vasileiadis, S. N. Yannopoulos, and R. O. Jones,
    Structure, electronic, and vibrational properties of glassy Ga11Ge11Te78: Experimentally constrained density functional study
    Phys. Rev. B 86, 094108--1-9 (2012).
    pdf
  13. R. O. Jones, J. Kalikka, J. Larrucea, and J. Akola,
    Crystallization of amorphous Ge2Sb2Te5: Order from disorder
    Proceedings, E*PCOS 2012, European Phase Change and Ovonics Symposium, Tampere, Finland, pages 11 -- 16 (2012).
    pdf
  14. J. Akola and R. O. Jones,
    Structure and dynamics in amorphous tellurium and in Ten clusters: A density functional study
    Phys. Rev. B 85, 134103--1-12 (2012).
    pdf
    Supporting information:
    pdf ASCII
  15. J. Akola and R. O. Jones,
    Atomic structure ofAgInSbTe phase change materials: Simulations and a model of crystallization
    in 'NIC Symposium 2012, Proceedings', K. Binder, G. Münster, and M. Kremer (Editors),
    John von Neumann Institute for Computing, Jülich, NIC Series Volume 45 ISBN 978-3-89336-758-0, pp. 207-214 (2012).
    pdf
  16. R. O. Jones,
    Materials Science
    in 'NIC Symposium 2012, Proceedings', K. Binder, G. Münster, and M. Kremer (Editors),
    John von Neumann Institute for Computing, Jülich, NIC Series Volume 45 ISBN 978-3-89336-758-0, pp. 175-6 (2012).
    pdf
  17. R. O. Jones,
    Density Functional Theory: A Personal View
    in "Strongly Correlated Systems", A. Avella and F. Mancini (eds.), Springer Series on Solid State Sciences 171, Springer Berlin Heidelberg (2012), pp. 1--28.
    pdf
  18. J. Kalikka, J. Akola, R. O. Jones, S. Kohara, and T. Usuki,
    Amorphous Ge15Te85: density functional, high-energy x-ray and neutron diffraction study
    J. Phys.: Condens. Matter 24, 015802 (2012).
    pdf
  19. R. O. Jones and J. Akola,
    JUGENE unravels Structures in Phase Change Materials
    inSiDE (Innovatives Supercomputing in Deutschland) Vol. 9 No. 2, Autumn 2011 pp. 12-15.
    pdf
  20. J. Akola and R. O. Jones,
    Unravelling the atomic structure of AgInSbTe phase change materials: Theoretical Perspective
    Proceedings, E*PCOS 2011, European Phase Change and Ovonics Symposium, Zürich, Edited by ... , pages 10 -- 17 (2011).
    pdf
  21. J. Akola, J. Larrucea, and R. O. Jones
    Polymorphism in phase-change materials: melt-quenched and as-deposited amorphous structures in Ge2Sb2Te5 from density functional calculations
    Phys. Rev. B 83, 094113--1-7 (2011)
    pdf
  22. T. Matsunaga, J. Akola, S. Kohara, T. Honma, K. Kobayashi, E. Ikenaga, R. O. Jones, N. Yamada, M. Takata, and R. Kojima
    From local structure to nanosecond recrystallization dynamics in AgInSbTe phase-change materials
    Nature Materials 10, 129-134 (2011)
    pdf
  23. J. Akola, J. Larrucea, and R. O. Jones,
    Polymorphism in amorphous Ge2Sb2Te5: comparison of melt-quenched and as-deposited structures
    Proceedings, E*PCOS 2010, European Phase Change and Ovonics Symposium, Politecnico di Milano, Edited by R. Bez, A. Lacaita, pages 126 -- 133 (2010).
    pdf
  24. J. Akola, R. O. Jones, S. Kohara, T. Usuki, and E. Bychkov
    Density variations in liquid tellurium: Roles of rings, chains, and cavities
    Phys. Rev. B 81, 094202--1-7 (2010)
    pdf
  25. J.-H. Lin, J. Akola and R. O. Jones,
    Structure and Dynamics of Large Biological Molecules
    in 'NIC Symposium 2010, Proceedings', G. Münster, D. Wolf, and M. Kremer (Editors),
    John von Neumann Institute for Computing, Jülich, IAS Series Volume 3 ISBN 978-3-89336-606-4, pp. 84-91 (2010).
    pdf
  26. R. O. Jones,
    Materials Science
    in 'NIC Symposium 2010, Proceedings', G. Münster, D. Wolf, and M. Kremer (Editors),
    John von Neumann Institute for Computing, Jülich, IAS Series Volume 3 ISBN 978-3-89336-606-4, pp. 165-6 (2010).
    pdf
  27. J. Akola and R. O. Jones,
    Comment on "Formation of Large Voids in the Amorphous Phase-Change Memory Ge2Sb2Te5 Alloy"
    Phys. Rev. Lett. 104, 019603--1 (2010)
    pdf
    Reply: pdf
  28. R. O. Jones and J. Akola,
    Phase change materials: an update
    IFF Scientific Report 2009, 64--65
    pdf
  29. J. Akola, R. O. Jones, S. Kohara, S. Kimura, K. Kobayashi, M. Takata, T. Matsunaga, R. Kojima, and N. Yamada,
    Experimentally constrained density-functional calculations of the amorphous structure of the prototypical phase-change material Ge2Sb2Te5
    Phys. Rev. B 80, 020201--1-4 (R) (2009)
    pdf
    Supporting information: pdf
    Erratum
  30. S. Kohara, Y. Tanaka, Y. Fukuyama, N. Yasude, J. Kim, H. Murayama, S. Kimura, K. Kato, Y. Moritomo, T. Matsunaga, R. Kojima, N. Yamada, H. Tanaka, T. Ohshima, J. Akola, R. O. Jones, and M. Takata
    The amorphous structural basis of the rapid phase-change mechanism in DVD materials, Proceedings E*PCOS 2009, European Phase Change and Ovonics Symposium, Edited by M. Salinga (RWTH Aachen University, 2009), pages 75 -- 82.
    pdf
  31. J. Akola and R. O. Jones,
    Density functional simulations of phase change materials: disordered phases of Ge8Sb2Te11and Ag/In/Sb/Te alloys
    Proceedings, E*PCOS 2009, European Phase Change and Ovonics Symposium, Edited by M. Salinga (RWTH Aachen University, 2009), pages 57 -- 63.
    pdf
  32. J. Akola and R. O. Jones,
    Experimentally constrained density-functional calculations of the amorphous structure of the prototypical phase-change material Ge2Sb2Te5
    Phys. Rev. B 80, 020201--1-4 (R) (2009)
    pdf
    Supporting information: pdf
    Erratum
  33. R. O. Jones and J. Akola,
    Nanoscale phase transitions in phase change materials
    IFF Scientific Report 2008, pp. 76-77 (2009)
    pdf
  34. J. Akola and R. O. Jones,
    Structure of liquid phase change material AgInSbTe from density functional/molecular dynamics simulations
    Appl. Phys. Lett. 94, 251905--1-3 (2009)
    pdf
    Supporting information: pdf
  35. J. Akola and R. O. Jones,
    Structure of amorphous Ge8Sb2Te11: GeTe-Sb2Te3 alloys and optical storage
    Phys. Rev. B 79, 134118--1-8 (2009)
    pdf
    Supporting information: pdf
  36. J. Akola and R. O. Jones,
    Density functional study of amorphous, liquid and crystalline Ge2Sb2Te5: homopolar bonds and/or AB alternation?
    J. Phys.: Condens. Matter 20, 465103--1-10 (2008)
    pdf
  37. J. Akola and R. O. Jones,
    Density functional simulations of Te-based phase change materials
    Proceedings, E*PCOS 2008, European Phase Change and Ovonics Symposium, Edited by T. Wagner (University of Pardubice, Czech Republic, 2008), ISBN 978-80-7395-111-5, pages 6 -- 13.
    pdf
  38. J. Akola and R. O. Jones,
    Binary alloys of Ge and Te: Order, voids, and the eutectic composition
    Phys. Rev. Lett. 100, 205502--1-4 (2008)
    [selected for Virtual Journal of Nanoscale Science and Technology, 2 June 2008. http://www.vjnano.org]
    pdf Supporting information: pdf
  39. R. O. Jones and J. Akola,
    Nanoscale Phase Transitions in Phase Change Materials
    IFF Scientific Report 2007, pp. 158-159 (2008)
    pdf
  40. J. Akola and R. O. Jones,
    Structural Patterns in Ge/Sb/Te Phase-change Materials
    in 'NIC Symposium 2008, Proceedings', G. Münster, D. Wolf, and M. Kremer (Editors),
    John von Neumann Institute for Computing, Jülich, NIC Series Volume 39 ISBN 978-3-9810842-5-1, pp. 179-186 (2008).
    pdf
  41. R. O. Jones,
    Materials Science
    in 'NIC Symposium 2008, Proceedings', G. Münster, D. Wolf, and M. Kremer (Editors),
    John von Neumann Institute for Computing, Jülich, NIC Series Volume 39 ISBN 978-3-9810843-5-1, pp. 161-2 (2008).
    pdf
  42. J. Akola and R. O. Jones,
    Structural phase transitions on the nanoscale: The crucial pattern in the phase-change materials Ge2Sb2Te5 and GeTe
    Phys. Rev. B 76, 235201--1-10 (2007)
    pdf
  43. R. O. Jones and J. Akola,
    Phase change memory: the future of computer memory
    IFF Scientific Report 2006, pp. 138-139 (2007)
    pdf
  44. P. Ballone, J. Akola, and R. O. Jones,
    Polymerization of proteins actin and tubulin: the role of nucleotides ATP, GTP
    Phys. Rev. E (submitted)
    pdf
  45. J. Akola and R. O. Jones,
    Density functional calculations of ATP systems II: ATP hydrolysis at the active site of actin
    J. Phys. Chem. B 110, 8121-8129 (2006)
    pdf
  46. J. Akola and R. O. Jones,
    Density functional calculations of ATP systems I: Crystalline ATP hydrates and related molecules
    J. Phys. Chem. B 110, 8110-8120 (2006)
    pdf
  47. J. Akola, K. Rytkonen, and M. Manninen,
    Electronic properties of single-walled carbon nanotubes inside cyclic supermoleculesdrates
    J. Phys. Chem. B 110, 5186-5190 (2006)
    pdf
  48. R. O. Jones,
    Materials Science
    in 'NIC Symposium 2006, Proceedings', G. Münster, D. Wolf, and M. Kremer (Editors),
    John von Neumann Institute for Computing, Jülich, NIC Series Volume 32 ISBN 3-00-017351-X, p. 169 (2006).
    pdf
  49. R. O. Jones,
    Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals
    "Computational Nanoscience: Do It Yourself!", John von Neumann Institute für Computing Series Volume 31 [ISBN 3-00-017350-1] (2006) pp. 45-70.
    pdf
  50. R. O. Jones, J. Akola, and P. Ballone,
    Ring-opening polymerization and branching in polycarbonates: a density functional/Monte Carlo study
    Advances in Polycarbonates. ACS Symposium Series, No. 898, D. J. Brunelle and M. R. Korn (Editors)
    ISBN 0-8412-3887-1, pp. 200-213 (2005).
    pdf
  51. R. O. Jones and P. Ballone,
    Simulations of liquid-liuid phase transitions in sulphur and phosphorus
    Proceedings of the 3rd International Conference "Computational Modeling and Simulation of Materials", Part A
    P. Vincenzini and A. Lami (Editors), "Lecture Series on Computer and Computational Sciences", Techna Group Srl (ISBN 88-86538-45-6), pp. 281-288 (2004).
    pdf
  52. P. Ballone and R. O. Jones,
    A reactive force-field simulation of liquid-liquid phase transitions in phosphorus
    J. Chem. Phys. 121, 8147-8157 (2004)
    pdf
  53. X. Zhao, Y. Liu, S. Inoue, T. Suzuki, R. O. Jones, and Y. Ando,
    Smallest carbon nanotube is 3 A in diameter
    Phys. Rev. Lett. 92, 125502--1-3 (2004)
    [selected for Virtual Journal of Nanoscale Science and Technology, 2 April 2004. http://www.vjnano.org]
    pdf
  54. C. H. Wu and R. O. Jones,
    Stability and structure of LinH molecules (n=3-6): Experimental and density functional study
    J. Chem. Phys. 120, 5128-5132 (2004)
    pdf
  55. P. Ballone and R. O. Jones,
    Equilibrium polymerization in sulphur: Monte Carlo simulations with a density functional based force field
    NIC Symposium 2004, John von Neumann Institute für Computing Series Volume 20 [ISBN 3-00-012372-5] 333-342 (2004).
    pdf
  56. R. O. Jones,
    Material Science
    in 'NIC Symposium 2004, Proceedings', D. Wolf, G. Münster, and M. Kremer (Editors),
    John von Neumann Institute for Computing, Jülich, NIC Series Volume 20 ISBN 3-00-012372-5, p. 169 (2004).
    pdf
  57. R. O. Jones and J. Akola,
    Calculation and prediction of molecular structures and reaction rates
    inSIDE (Innovatives Supercomputing in Deutschland) Vol. 1 No. 2, Autumn 2003 pp. 8-9.
    pdf
  58. J. Akola and R. O. Jones,
    ATP Hydrolysis in water: a density functional study
    J. Phys. Chem. B 107, 11774-11783 (2003)
    pdf
  59. P. Ballone and R. O. Jones,
    Density functional and Monte Carlo studies of sulfur: II. Equilibrium polymerization in the liquid phase
    J. Chem. Phys. 119, 8704-8715 (2003).
    pdf
  60. Y. Liu, R. O. Jones, X. Zhao, and Y. Ando,
    Carbon species confined inside carbon nanotubes: a density functional study
    Physical Review B 68, 125413--1-7 (2003).
    [selected for Virtual Journal of Nanoscale Science and Technology, 6 October 2003. http://www.vjnano.org]
    pdf
  61. J. Akola and R. O. Jones,
    Branching reactions in polycarbonate - a density functional study
    Macromolecules 36, 1355-1360 (2003).
    pdf
  62. R. O. Jones and P. Ballone,
    Density functional and Monte Carlo studies of sulfur: I. Structure and
    bonding in Sn clusters (n=2-18)
    J. Chem. Phys. 118, 9257-9265 (2002).
    pdf
    Supporting information: pdf
    pdf Erratum: J. Chem. Phys. 121, 7535 (2004).
  63. P. Ballone and R. O. Jones,
    Equilibrium polymerization of cyclic carbonate oligomers. III. Branching and the gel transformation
    J. Chem. Phys. 117, 6841-6851 (2002).
    [selected for Virtual Journal of Biological Physics Research, 6 October 2003. http://www.vjbio.org]
    pdf
  64. R. O. Jones,
    Material Science
    in 'NIC Symposium 2001, Proceedings', H. Rollnik and D. Wolf (Editors),
    John von Neumann Institute for Computing, Jülich, NIC Series Volume 9 ISBN 3-00-009055-X, pp 211-212 (2002).
    pdf
  65. P. Ballone and R. O. Jones,
    Density functional/Monte Carlo study of ring-opening polymerization
    Computer Physics Communications 147, 325-330 (2002).
    pdf
  66. P. Ballone and R. O. Jones,
    Equilibrium polymerization of cyclic carbonate oligomers. II. Role of multiple active sites
    J. Chem. Phys. 116, 7724-7732 (2002).
    pdf
  67. J. Akola, P. Ballone and R. O. Jones,
    Reactions of polycarbonates with cyclohexene oxide and phosphites: a density functional study
    Macromolecules 35, 2327-2334 (2002).
    pdf
  68. R. O. Jones and P. Ballone,
    Density functional calculations for polymers and clusters - progress and limitations
    Computational Materials Science 22, 1-6 (2001).
    pdf
  69. R. O. Jones, B. W. Clare, and P. J. Jennings,
    Si-H clusters, defects, and hydrogenated silicon
    Phys. Rev. B 64, 125203--1-9 (2001).
    pdf
  70. P. Ballone and R. O. Jones,
    Equilibrium polymerization of cyclic carbonate oligomers
    J. Chem. Phys. 115, 3895-3905 (2001).
    pdf
  71. R. O. Jones and P. Ballone,
    A Combined density functional and Monte Carlo Study of Polycarbonate
    Mat. Res. Soc. Symp. 677, AA3.1.1-12 (2001).
    pdf
  72. P. Ballone and R. O. Jones,
    Density functional study of reactions of phenoxides with polycarbonate
    J. Phys. Chem A 105, 3008-3015 (2001).
    pdf
  73. A. I. Lichtenstein, R. O. Jones, S.de Gironcoli, and S.Baroni
    Anisotropic thermal expansion in silicates - a density functional study of -eucryptite and related materials
    Phys. Rev. B 62, 11487-11493 (2000).
    pdf
  74. P.Ballone, B.Montanari, and R. O. Jones
    Density functional study of carbonic acid clusters
    J. Chem. Phys. 112, 6571-6575 (2000).
    pdf
  75. P.Ballone, B.Montanari, and R. O. Jones
    Catalytic reactions of living polymers: density functional study of reactivity of phenol and phenoxides with the cyclic tetramer of polycarbonate
    J. Phys. Chem. A 104 2793-2798, (2000).
    pdf
  76. R. O. Jones:
    Cluster geometries from density functional calculations - prospects and limitations
    Eur. Phys. J. D 9, 81 (1999).
    pdf
  77. P. Ballone, B. Montanari, R. O. Jones, and O. Hahn:
    Polycarbonate simulations with a density functional based force field,
    J. Phys. Chem. A 103, 5387-5398 (1999).
    pdf
    Supporting information: jpc.si.pdf
  78. B. Montanari, P. Ballone, and R. O. Jones:
    Density functional study of polycarbonate. 2. Crystalline analogs, cyclic oligomers, and their fragments
    Macromolecules 32, 3396-3404 (1999).
    Supporting information: mm99.si.pdf and mm99.sia.pdf
  79. R. O. Jones:
    Simulated annealing study of neutral and charged clusters: Aln and Gan
    J. Chem. Phys. 99, 1194-1206 (1999).
    pdf
  80. R. O. Jones:
    Density functional study of carbon clusters C2n (n=2-16): I. structure and bonding in the neutral clusters
    J. Chem. Phys. 110, 5189-5200 (1999).
    pdf
  81. B. Montanari, P. Ballone, and R. O. Jones:
    Density functional study of crystalline analogs of polycarbonates
    Macromolecules 31, 7784-7790 (1998).
    pdf
  82. A. I. Lichtenstein, R. O. Jones, H. Xu, and P. J. Heaney:
    Anistropic thermal expansion in the silicate -eucryptite - a neutron diffraction and density functional study
    Phys. Rev. B 58, 6219-6223 (1998).
    pdf
  83. B. Montanari, P. Ballone, and R. O. Jones:
    Density functional study of molecular crystals - polyethylene and a crystalline analog of BPA-PC
    J. Chem. Phys. 108, 6947-6951 (1998).
    pdf
  84. R. O. Jones:
    Density functional calculations for molecules and clusters - Lin, LinO, Cn
    in Electronic Density Functional Theory: Recent Progress and New Directions,
    edited by J.F. Dobson, G. Vignale, M.P. Das (Plenum, New York, 1998), p. 349-360.
  85. R. O. Jones:
    Clusters - a density functional story
    in Density Functional Methods in Chemistry and Materials Science,
    edited by M. Springborg (Wiley, Chichester, 1997), pp.~105-124.
  86. R. O. Jones and G. Seifert:
    Structure and bonding in carbon clusters C14 to C24 - chains, rings, bowls, plates, and cages
    Phys. Rev. Lett. 79, 443-446 (1997).
    pdf
  87. B. Montanari and R. O. Jones:
    Density functional study of crystalline polyethylene
    Chem. Phys. Lett. 272, 347-352 (1997).
    pdf
  88. A. Borrmann, B. Montanari, and R. O. Jones:
    Density functional study of polypropylene and its submolecules
    J. Chem. Phys. 106, 8545-8551 (1997).
    pdf
  89. R. O. Jones, A. I. Lichtenstein, and J. Hutter:
    Density functional study of structure and bonding in lithium clusters Lin and their oxides LinO
    J. Chem. Phys. 106, 4566-4574 (1997).
    pdf
  90. S. Hunsicker and R. O. Jones:
    Structure and bonding in mixed silicon-carbon clusters and their anions
    J. Chem. Phys. 105, 5048-5060 (1996).
    pdf
  91. R. O. Jones:
    Structure and spectroscopy of small atomic clusters
    in Density functional theory III. Interpretation, Atoms, Molecules and Clusters,
    edited by R. Nalewajski (Springer, Berlin Heidelberg, 1996), pp.~88-118.
  92. A. Borrmann and R. O. Jones:
    Structures and energy barriers in small hydrocarbon molecules - a density functional study
    Chem. Phys. Letters 252, 1-8 (1996).
    pdf
  93. C. Oligschleger, R. O. Jones. S. M. Reimann, and H. R. Schober:
    Model interatomic potential for simulations in selenium
    Phys. Rev. B 53, 6165-6173 (1996).
    pdf
  94. R. O. Jones, G. Ganteför, S. Hunsicker, and P. Pieperhoff:
    Structure and spectroscopy of phosphorus cluster anions: theory (simulated annealing) and experiment (photoelectron detachment)
    J. Chem. Phys.103, 9549-9562 (1995).
    pdf
  95. G. Ganteför, R. O. Jones, J. Simon:
    Ringe, Ketten und Käfige in Clustern und Molekülen
    Jahresbericht '95 (Annual Report '95), Forschungszentrum Jülich,pp. 62-71.
  96. S. Hunsicker, R. O. Jones and G. Ganteför:
    Rings and chains in sulfur cluster anions S- to S9-: theory (simulated annealing) and experiment (photoelectron detachment)
    J. Chem. Phys. 102, 5917-5936 (1995).
    pdf
  97. G. Ganteför, S. Hunsicker, and R. O. Jones:
    Prediction and observation of rings and chain isomers in Sn- ions
    Chem. Phys. Letters 236, 43-49 (1995).
    pdf
  98. P. Ballone and R. O. Jones:
    Structure and spin in small iron clusters
    Chem. Phys. Lett. 233, 632-638 (1995).
    pdf
  99. D. Hohl and R. O. Jones:
    Polymerization in liquid phosphorus: Simulation of a phase transition
    Phys. Rev. B 50, 17047-17053 (1994).
    pdf
  100. D. Hohl and R. O. Jones:
    Amorphous phosphorus: A cluster-network model
    Phys. Rev. B 45, 8995-9005 (1992).
    pdf
  101. R. O. Jones and G. Seifert:
    Structure of phosphorus clusters using simulated annealing. II. P9, P10, P11, anions P4 2-, P102-, P113-, and cations Pn+ to n=11
    J. Chem. Phys. 96, 7564-7572 (1992).
    pdf
  102. D. Hohl and R. O. Jones:
    First-principles molecular-dynamics simulation of liquid and amorphous selenium
    Phys. Rev. B 43, 3856-3863 (1991).
    pdf
  103. R. O. Jones and D. Hohl:
    Structure of phosphorus clusters using simulated annealing -- P2 -- P8
    J. Chem. Phys. 90, 6710-6721 (1990).
    pdf
  104. R. O. Jones and O. Gunnarsson:
    The density functional formalism, its applications and prospects
    Rev. Mod. Phys. 61, 689-746 (1989).
    pdf
  105. D. Hohl, R. O. Jones, R. Car, and M. Parrinello:
    Structure of sulfur clusters using simulated annealing: S2 to S13
    J. Chem. Phys. 89, 6823-6835 (1988).
    pdf
  106. O. Gunnarsson and R. O. Jones:
    Total energy differences: Source of error in local-density approximations
    Phys. Rev. B 31, 7588-7602 (1985).
    pdf
  107. J. Harris and R. O. Jones:
    Bonding trends in the group IVA dimers C2-Pb2
    Phys. Rev. A 19, 1813-1818 (1979).
    pdf
  108. O. Gunnarsson, J. Harris and R. O. Jones:
    Muffin-tin orbitals and the total energy of atomic clusters
    Phys. Rev. B 15, 3027-3038 (1977).
    pdf
  109. J. Harris and R. O. Jones:
    The surface energy of a bounded electron gas
    J. Phys. F: Metal Phys. 4, 1170-1186 (1974).
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