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

Institut für Festkörperforschung (IFF)

1. 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
   
2. 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
   
3. 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
4. I. Voleská, J. Akola, P. Jovari, 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
5. 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
6. J. Akola and R. O. Jones,
   Structure and dynamics in amorphous tellurium and in Te_n clusters: A density functional study
   Phys. Rev. B 85, 134103--1-12 (2012).
   pdf
   Supporting information:
   pdf
   txt
   
7. 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
8. 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
9. 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
10. 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
11. 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
12. 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
13. 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)
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14. 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)
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15. 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
16. 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
    
17. 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
18. 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
19. 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
    
20. R. O. Jones and J. Akola,
    Phase change materials: an update
    IFF Scientific Report 2009, 64--65
    pdf
    
21. 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
    
22. 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
23. 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
24. 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
    
25. R. O. Jones and J. Akola,
    Nanoscale phase transitions in phase change materials
    IFF Scientific Report 2008, pp. 76-77 (2009)
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26. 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
27. 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
28. 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
29. 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
30. 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
31. R. O. Jones and J. Akola,
    Nanoscale Phase Transitions in Phase Change Materials
    IFF Scientific Report 2007, pp. 158-159 (2008)
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32. 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
33. 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
34. 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)
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35. R. O. Jones and J. Akola,
    Phase change memory: the future of computer memory
    IFF Scientific Report 2006, pp. 138-139 (2007)
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36. P. Ballone, J. Akola, and R. O. Jones,
    Polymerization of proteins actin and tubulin: the role of nucleotides ATP, GTP
    Phys. Rev. E (submitted)
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37. 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)
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38. 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
39. 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)
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40. 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
41. 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
42. 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
43. 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
44. 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)
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45. 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
46. C. H. Wu and R. O. Jones,
    Stability and structure of Li_nH molecules (n=3-6): Experimental and density functional study
    J. Chem. Phys. 120, 5128-5132 (2004)
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47. 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
48. 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
49. 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
50. J. Akola and R. O. Jones,
    ATP Hydrolysis in water: a density functional study
    J. Phys. Chem. B 107, 11774-11783 (2003)
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51. 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
52. 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
53. J. Akola and R. O. Jones,
    Branching reactions in polycarbonate - a density functional study
    Macromolecules 36, 1355-1360 (2003).
    pdf
54. R. O. Jones and P. Ballone,
    Density functional and Monte Carlo studies of sulfur: I. Structure and
    bonding in S_n clusters (n=2-18)
    J. Chem. Phys. 118, 9257-9265 (2002).
    pdf
55. 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
56. 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
57. P. Ballone and R. O. Jones,
    Density functional/Monte Carlo study of ring-opening polymerization
    Computer Physics Communications 147, 325-330 (2002).
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58. 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).
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59. 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).
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60. R. O. Jones and P. Ballone,
    Density functional calculations for polymers and clusters - progress and limitations
    Computational Materials Science 22, 1-6 (2001).
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61. 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).
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62. P. Ballone and R. O. Jones,
    Equilibrium polymerization of cyclic carbonate oligomers
    J. Chem. Phys. 115, 3895-3905 (2001).
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63. 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
64. P. Ballone and R. O. Jones,
    Density functional study of reactions of phenoxides with polycarbonate
    J. Phys. Chem A 105, 3008-3015 (2001).
    pdf
65. 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).
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66. P.Ballone, B.Montanari, and R. O. Jones
    Density functional study of carbonic acid clusters
    J. Chem. Phys. 112, 6571-6575 (2000).
    pdf
67. 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
68. R. O. Jones:
    Cluster geometries from density functional calculations - prospects and limitations
    Eur. Phys. J. D 9, 81 (1999).
    pdf
69. 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
70. 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
71. R. O. Jones:
    Density functional study of carbon clusters C_2n (n=2-16): I. structure and bonding in the neutral clusters
    J. Chem. Phys. 110, 5189-5200 (1999).
    pdf
72. B. Montanari, P. Ballone, and R. O. Jones:
    Density functional study of crystalline analogs of polycarbonates
    Macromolecules 31, 7784-7790 (1998).
    pdf
73. 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
74. 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
75. R. O. Jones:
    Density functional calculations for molecules and clusters - Li_n, Li_nO, C_n
    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.
76. 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.
77. 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).
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78. B. Montanari and R. O. Jones:
    Density functional study of crystalline polyethylene
    Chem. Phys. Lett. 272, 347-352 (1997).
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79. A. Borrmann, B. Montanari, and R. O. Jones:
    Density functional study of polypropylene and its submolecules
    J. Chem. Phys. 106, 8545-8551 (1997).
    pdf
80. R. O. Jones, A. I. Lichtenstein, and J. Hutter:
    Density functional study of structure and bonding in lithium clusters Li_n and their oxides Li_nO
    J. Chem. Phys. 106, 4566-4574 (1997).
    pdf
81. S. Hunsicker and R. O. Jones:
    Structure and bonding in mixed silicon-carbon clusters and their anions
    J. Chem. Phys. 105, 5048-5060 (1996).
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82. 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.
83. 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
84. 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
85. 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
86. 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.
87. 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).
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88. G. Ganteför, S. Hunsicker, and R. O. Jones:
    Prediction and observation of rings and chain isomers in S_n^- ions
    Chem. Phys. Letters 236, 43-49 (1995).
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89. P. Ballone and R. O. Jones:
    Structure and spin in small iron clusters
    Chem. Phys. Lett. 233, 632-638 (1995).
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90. D. Hohl and R. O. Jones:
    Polymerization in liquid phosphorus: Simulation of a phase transition
    Phys. Rev. B 50, 17047-17053 (1994).
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91. D. Hohl and R. O. Jones:
    Amorphous phosphorus: A cluster-network model
    Phys. Rev. B 45, 8995-9005 (1992).
    pdf
92. D. Hohl and R. O. Jones:
    First-principles molecular-dynamics simulation of liquid and amorphous selenium
    Phys. Rev. B 43, 3856-3863 (1991).
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93. R. O. Jones and O. Gunnarsson:
    The density functional formalism, its applications and prospects
    Rev. Mod. Phys. 61, 689-746 (1989).
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94. 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
95. O. Gunnarsson and R. O. Jones:
    Total energy differences: Source of error in local-density approximations
    Phys. Rev. B 31, 7588-7602 (1985).
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96. J. Harris and R. O. Jones:
    Bonding trends in the group IVA dimers C₂-Pb₂
    Phys. Rev. A 19, 1813-1818 (1979).
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97. J. Harris and R. O. Jones:
    The surface energy of a bounded electron gas
    J. Phys. F: Metal Phys. 4, 1170-1186 (1979).
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