Publications

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Publications

≤ 2010

75. D.Zahn
“A Molecular Rationale of Shock Absorption and Self-Healing in
a Biomimetic Apatite-Collagen Composite under Mechanical Load”
Angew. Chem. Int.Ed., 49 (2010) 9405-9407.

74. D. Zahn, H. Tlatlik
“Atomistic in-situ Investigation of the Morphogenesis of Grains
during pressure-induced phase transitions: Molecular Dynamics
Simulations of the B1-B2 Transformation of RbCl”
Chem. Eur. J., 16 (2010) 13385-13389.

73. L. Miersch, T. Rueffer, H. Lang, S. Schulze, M. Hietschold,
D. Zahn, M. Mehring
“A Novel Water-soluble Hexanuclear Bismuth Oxido Cluster –
Synthesis, Structure and Complexation with Polyacrylate”
Eur. J. Inorg. Chem. 30 (2010) 4763-4769.

72. J.Brickmann, R.Parpacone, S.Kokolakis, D.Zahn, P.Duchstein,
W.Carrillo-Cabrera, P.Simon, R.Kniep
“Fluorapatite-Gelatine Nanocomposite Superstructures: New Insighs
into a Biomimetic System of High Complexity”
Chem. Phys. Chem. 11, (2010) 11851-11853.

71. M.Borna, J.Hunger, A.Ormeci, D.Zahn, R.Kniep
“On the Crystal Structure of RE3[BS3]2[BS4]3S3 (RE = Dy —Lu)”
Z. Anorg. Allg. Chem. 636 (2010) 2033—2116.

70. O. Pecher, S.T. Kong, T. Goebel, V. Nickel, K. Weichert,
C. Reiner, H.J. Deiseroth, J. Maier, F. Haarmann, D. Zahn
“Atomistic Characterization of Li+ Mobility and Conductivity
in Li7-xPS6-xIx Argyrodites from Molecular Dynamics Simulations,
Solid-State NMR and Impedance Spectroscopy”
Chem. Eur. J. 16, (2010) 2198-2206.

69. T. Milek, P. Duchstein, G. Seifert, D. Zahn
“Motif Reconstruction in Clusters and Layers: Benchmarks for
the Kawska-Zahn Approach to model Crystal Formation”
Chem. Phys. Chem. 11 (2010) 847-852.

68. S.T. Kong, H.J. Deiseroth, C. Reiner, Ö. Gün, E. Neumann,
C. Ritter, D. Zahn
“Li-Argyrodites with P and As: Order and Disorder of
Lithium Atoms, Crystal Chemistry, Phase Transitions”
Chem. Eur. J. 16 (2010) 2198-2206.

67. M. Borna, J. Hunger, D. Zahn, A. Ormeci, R. Kniep
“Crystal Structure of the Rare Earth (RE) Thioborates
RE6B3.33S14 (RE=Lu,Ho)”
Acta Cryst. A65 (2009) s330-s331.

66. J. Frenzel, G. Seifert, D. Zahn
“Surface Effects in the pressure-induced structural
Transformation of a ZnO Nanorod”
Z. Anorg. Allg. Chem. 635 (2009) 1773-1776.

65. A. Kawska, P. Duchstein, O. Hochrein, D. Zahn
“Atomistic Modelling of Ion Aggregation from solution and
the Self-Organization of nanocrystals and nanocomposites”
Chem. Cent. J. 3 (2009) 33.

64. D.Zahn, H.Tlatlik, D.Raabe
“Modelling of Dislocation Patterns of small and high
Angle Grain Boundaries in Aluminium”
Comput. Mater. Sci., 46 (2009 293-296.

63. P.Duchstein, O.Hochrein, D.Zahn
“Motif Identification in Solid Materials”
Z. Anorg. Allgem. Chem. 635 (2009) 649-652.

62. D.Zahn
“Molecular Dynamics Simulation of optimized Shearing
Routes in single- and polycrystalline Aluminum”
Comput. Mater. Sci., 45 (2009) 845-848.

61. D.Zahn, O.Hochrein
“Atomistic Mechanism of Superionic Ion Conductivity
in Fluorite”,
Solid State Ionics 180 (2009) 116-119.

60. D.Zahn, O.Hochrein, X.Guo, J.Maier
“Molecular Dynamics Modeling of nano-scale CaF2/BaF2
heterolayer structures”,
J. Phys. Chem. C 113 (2009) 1315-1319.

59. D. Zahn
“On the Role of the Solvent in Biosystems:
Atomistic Insights from Computer Simulations”
Front. Biosci. 14 (2009) 3586-3593.

58. D.Zahn
“Length-dependent Nucleation Mechanisms rule the
Vaporization of n-Alkanes”,
Chem. Phys. Lett. 467 (2008) 80-83.

57. D.Zahn, F.Haarmann, Y.Grin
“Atomistic Simulation Study of Cu0.327Ni0.673 Alloys:
from Solid Solution to Phase Segregation”
Z. Anorg. Allgem. Chem. 634 (2008) 2562-2566.

56. A.Kawska, P.Duchstein, O.Hochrein, D.Zahn
“Atomistic Mechanism of ZnO Nucleation from Ethanolic
Solution: Ion Association, Proton Transfer and
Selforganization”
Nanoletters, 8 (2008) 2336-2340.

55. P.Duchstein, O.Hochrein, D.Zahn
“Automated Motif Identification in Solids”
Z. Anorg. Allgem. Chem., 634 (2008) 2035.

54. A.Kawska, P.Duchstein, O.Hochrein, D.Zahn
“From Ion Aggregation to Nanocrystal (Self-)organization:
a Transferable Simulation Platform”
Z. Anorg. Allgem. Chem., 634 (2008) 2017.

53. D.Zahn, O.Hochrein
”On the Composition and atomic Arrangement of Calcium-
deficient Hydroxyapatite: An ab-initio Analysis“
J. Solid State Chem., 181 (2008) 1712-1716.

52. A.Kawska, O.Hochrein, J.Brickmann, R.Kniep, D.Zahn
“On the Nucleation Mechanism of Fluorapatite-Collagen
Composites: Ion Association and Motif Control by Collagen
Proteins”
Angew. Chem. Int. Ed., 120 (2008) 5060-5063.

51. R.Paparcone, N.Riemann, M.Zerara, J.Brickman, D.Zahn,
P.Simon, R.Kniep,
“On the generation of intrinsic electric dipole fields as
the basis for the understanding of the morphogenesis of
fluoroapatite-gelatine nano-composites”,
Chem. Cent. J., 2 (2008) 1.

50. D.Zahn
”Minimum Energy Pathways of brittle and ductile Deformation/
Fracture Processes“
J. Chem. Phys., 128 (2008) 184707-6.

49. D.Zahn
“On the atomistic Mechanisms of Alkane (Methane-Pentane)
Separation by Distillation: A Molecular Dynamics Study”
J. Phys. Chem. B., 111 (2007) 12518-12523.

48. S.E.Boulfelfel, D.Zahn, Y.Grin, S.Leoni
“Walking the path from B4 to B1 type
structures in GaN”
Phys. Rev. Lett., 99 (2007) 125505.

47. D.Zahn, O. Hochrein, A. Kawska, G.Seifert, Y.Grin,
R.Kniep, S.Leoni
“Extending the Scope of “In-Silico Experiments”:
Theoretical Approaches for the Investigation of Reaction
Mechanisms, Nucleation Events and Phase Transitions”
Sci. Tech. Adv. Mater., 8 (2007) 434-441.

46. D.Zahn
“Atomistic Mechanisms of Phase Separation and Formation
of Solid Soliutions: Model Studies of NaCl, NaCl/NaF and
Na(Cl1-xBrx) Crystallization from the Melt”
J. Phys. Chem. B., 111 (2007) 5249-5253.

45. D.Zahn, O.Hochrein, A.Kawska, J.Brickmann, R.Kniep
“Towards an Atomistic Understanding of Apatite-Collagen
Biomaterials: Linking Molecular Simulation Studies of
Complex-, Crystal- and Composite-Formation to
Experimental Findings”
J. Mater. Sci., 42 (2007), 8966-8973.

44. A.Kawska, J.Brickmann, R.Kniep, D.Zahn
“Aus der Geburtsstube von Nanokristallen:
Computersimulationen der Aggregation von Ionen und der
Entstehung geordneter Strukturen”
Wiss.Zeit. TU Dresden, 56 (2007) 19-23.

43. T.Schepers, J.Brickmann, O.Hochrein, D.Zahn
“Atomistic Simulation Study of Calcium, Phosphate and
Fluoride Ion Association to the Teleopeptide-Tails of
Collagen: Initial Steps to Biomineral Formation”
Z. Anorg. Allgem. Chem., 633 (2007) 411.

42. Y.Huang, O.Hochrein, D.Zahn, Y.Prots, H.Borrmann, R.Kniep
“Control of Channel Shapes in a Microporous
Manganese(II)-Borophosphate Framework by Variation of
Size and Shape of Organic Template Cations”
Chem. Eur. J., 13 (2007) 1737.

41. S.E.Boulfelfel, D.Zahn, O.Hochrein, Y.Grin, S.Leoni
“Low-Dimensional Sublattice Melting by Pressure:
Superionic Conduction in the Phase Interfaces of the
Fluorite-to-Cotunnite Transition of CaF2”
Phys. Rev. B., 74 (2006) 94106.

40. D.Zahn
“Competing Evaporation and Condensation Processes
during the Boiling of Methane”
J. Phys. Chem. B., 110 (2006) 19601.

39. S.E.Boulfelfel, D.Zahn, O.Hochrein, Y. Grin, S.Leoni
“Low-Dimensional Sublattice Melting by Pressure:
Superionic Conduction in the Phase Interfaces of the
Fluorite-to-Cotunnite Transition of CaF2”
Z. Anorg. Allg. Chem., 632 (2006) 2121.

38. S.Leoni, D.Zahn
“Full-Featured Simulation of Solid-Solid Phase
Transformations”
Z. Anorg. Allg. Chem., 632 (2006) 2086.

37. A.Kawska, D.Zahn
“Investigation of Crystal Formation from Molecular
Dynamics Simulation”
Z. Anorg. Allg. Chem., 632 (2006) 2085.

36. D.Zahn, S.Leoni
“Mechanisms and Nucleation Characteristics of Pressure-
Induced Structural Transitions of Potassium Halides:
A Question of Ion Softness and Hardness”
J. Phys. Chem. B., 110 (2006) 10873.

35. P.Simon, D.Zahn, H.Lichte, R.Kniep
“Intrinsic Electric Dipole Fields: Introduction of
Hierarchical Form-Developments in Fluorapatite-
Gelatin-Nanocomposites. A General Principle for
Morphogenesis of Biominerals?”
Angew. Chem. Int. Ed., 45 (2006) 1911.

– “Biomimetic Fluorapatite-Gelatin Nanocomposites:
Structure-Controlling Pretreatment of Gelatin Matrices
by Ion Impregnation and its Implications on the
Composite Morphology”
Angew. Chem. Int. Ed., 45 (2006) 1905.

34. H.Tlatlik, P.Simon, A.Kawska, D.Zahn, R.Kniep
“Biomimetische Fluorapatit-Gelatine-Nanokomposite:
Vorstrukturierung von Gelatine-Matrices durch Ionen-
impraegnierung und Auswirkung auf die Formentwicklung”
Angew. Chem., 118 (2006) 1939.

33. A.Kawska, J.Brickmann, R.Kniep, O.Hochrein, D.Zahn
“An Atomistic Simulation Scheme for Modeling Crystal
Formation from Solution”
J. Chem. Phys., 124 (2006) 24513.

32. D.Zahn
“Exploring the Mechanisms of Reactions in Solution from
Transition Path Sampling Molecular Dynamics Simulations”
J. Chem. Theo. Comput., 2 (2006) 107.

31. D.Zahn, O.Hochrein
“The Role of Substitutional Defects in Order/Disorder
Phenomena of OH- Ions in Hydroxyapatite”
Z. Anorg. Allgem. Chem., 632 (2006) 79-83.

30. D.Zahn, O.Hochrein, S.Leoni
“Multi-Centered, Multi Domain Pressure Induced Phase
Transition of Kalium Fluoride”
Phys. Rev. B., 72 (2005) 094106-10.

29. D.Zahn, Y.Grin, S.Leoni
“The Mechanism of the Pressure-Induced Wurtzite to
Rocksalt Transition of Cadmium Selenide”
Phys. Rev. B., 72 (2005) 064110-17.

28. D.Zahn
“Unprejudiced Identification of Reaction Mechanisms from
Biased Transition Path Sampling”
J. Chem. Phys., 123 (2005) 044104-11.

27. D.Zahn
“Ketten und Löcher im Wasser”
Nachrichten aus der Chemie 7/8, (2005) 751-756.

26. S.Leoni, D.Zahn
“Nucleation and Growth in Solid-Solid Phase Transitions”
Acta Cryst. A61, (2005) C14.

25. O.Hochrein, R.Kniep, D.Zahn
“Atomistic Simulation Study of the Order-Disorder
(Monoclinic to Hexagonal) Phase Transition of
Hydroxyapatite”
Chem. Mater. 17, (2005) 1978-1981.

24. A.Kawska, J.Brickmann, O.Hochrein, D.Zahn
“From Amorphous Aggregates to Crystallites:
Modelling Studies of Crystall Growth in Vacuum”
Z. Anorg. Allg. Chem., 631, (2005) 1172-1176.

23. D.Zahn, O.Hochrein
“Molecular Dynamics Simulation of the Diffusion of Schottky-
Defects in Hydroxyapatite”
Z. Anorg. Allg. Chem., 631, (2005) 1134-1138.

22. D.Zahn
“How does water boil?”
Phys. Rev. Lett. 93, (2004) 227801-04.

21. D.Zahn, G.Seifert
“Molecular Dynamics Simulation of Rare Reaction Events in
Complex Systems: Pressure Induced Incorporation of
Helium into C60”
J. Phys. Chem. B. 108 (2004) 16495-16498.

20. D.Zahn
“On the Role of Water in Amide Hydrolysis”
Eur. J. Org. Chem. 19 (2004) 4020-4023.

19. O.Hochrein, D.Zahn, R.Kniep, J.Brickmann
“Über die Anordnung der OH- Ionen in Hydroxylapatit”
Z. Anorg. Allg. Chem. 630 (2004) 1740.

18. S.Leoni, D.Zahn
“On the Mechanism of the Pressure Driven B1-B2 Transition
in NaCl”
Z. Anorg. Allg. Chem. 630 (2004) 1738.

17. D.Zahn
“Atomistic Mechanism of Calcium and Phosphate Aggregation in
Aqueous Solution”
Z. Anorg. Allg. Chem. 630 (2004) 1507-1511.

16. D.Zahn
“Molecular Dynamics Investigation of the Pressure Induced
B1 to B2 Phase Transition of RbBr”
J. Solid State Chem. 177 (2004) 3590-3594.

15. D.Zahn and S.Leoni
“Nucleation and Growth in Pressure-Induced Phase Transitions
from Molecular Dynamics Simulations: Mechanism of the
Reconstructive Transformation of NaCl to the CsCl-type
structure”
Phys. Rev. Lett. 92 (2004), 250201-04.

14. D.Zahn and S.Leoni
“Mechanism of the Pressure-Induced Reconstructive Phase
Transformation of KCl from the NaCl type to the CsCl type
Structure”
Z. Kristallogr. 219 (2004), 345-347.

13. S.Leoni and D.Zahn
“Putting the Squeeze on NaCl: Modelling and Simulation of
the Pressure Driven B1-B2 Phase Transition”
Z. Kristallogr. 219 (2004), 339-344.

12. D.Zahn
“Investigation of the Complex Reaction Coordinate of
Acid Catalyzed Amide Hydrolysis from Molecular
Dynamics Simulations”
Chem. Phys., 300 (2004), 79-83.

11. D.Zahn
“Atomistic Mechanism of NaCl Nucleation from
Aqueous Solution”
Phys. Rev. Lett.,92 (2004), 40801-05.

10. D.Zahn
“Car-Parrinello Molecular Dynamics Simulation of
Base-Catalyzed Amide Hydrolysis in Aqueous Solution”
Chem. Phys. Lett., 383 (1-2) (2004), 134-137.

9. D.Zahn
“Theoretical Study of the Mechanisms of Acid Catalyzed
Amide Hydrolysis in Aqueous Solution”
J. Phys. Chem. B., 107 (2003), 12303-12306.

8. D.Zahn and O.Hochrein
“Computational Study of Interfaces between Hydroxy-Apatite
and Water”
Phys. Chem. Chem. Phys., 5 (18) (2003), 4004-4007.

7. H.Can, D.Zahn, M.Balci and J.Brickmann
“The influence of heteroatoms on the extent of double
bond pyramidalization”
Eur. J. Org. Chem., 6 (2003) 1111-1117.

6. D.Zahn, B.Schilling and S.M.Kast
“Enhancement of the Wolf damped Coulomb potential:
Static, dynamic, and dielectric properties of liquid water
from molecular simulation”
J. Phys. Chem. B., 106 (2002), 10725-10732.

5. D.Zahn, K.F.Schmidt, S.M.Kast and J.Brickmann
“Quantum/classical investigation of amide protonation in
aqueous solution”
J. Phys. Chem. A., 106 (2002), 7807-7812.

4. D.Zahn and J.Brickmann
“Molecular dynamics study of water pores in a phospholipid
bilayer”
Chem. Phys. Lett., 352 (5-6) (2002), 441-446.

3. D.Zahn and J.Brickmann
“Quantum-classical simulation of proton transport via a
phospholipid bilayer”
Phys. Chem. Chem. Phys. 3 (5) (2001), 848-852.

2. D.Zahn and J.Brickmann
“A comparative study of proton migration in water and
deuteron transport in heavy water by means of mixed
quantum/classical molecular dynamics simulation”
Chem. Phys. Lett. 331 (2-4) (2000), 224-228.

1. D.Zahn and J. Brickmann
“Quantum-Classical Simulation of Proton Migration in Water”
Israel J. Chem. 39 (1999), 469-482.