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Computer Chemistry Center

Publications

 

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

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.

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.

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.

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.

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.

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.

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

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

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.

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

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

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.

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.

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.

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.

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

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

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

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

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.

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

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

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.

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.

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

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

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

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.

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.

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.

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

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.

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.

– “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.

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.

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.

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

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

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.

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

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.

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.

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.

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.

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.

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.

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.

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.

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.

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

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.

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.

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.

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.

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

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.

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.

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

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

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.

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

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

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

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

76. P.Duchstein, D. Zahn
“Atomistic Modeling of Apatite-Collagen Composites from
Molecular Dynamics Simulations extended to Hyperspace”
J. Mol. Model., 17 (2011) 73-79.

77. J. Anwar, D. Zahn,
“Uncovering Molecular Processes in Crystal Nucleation using
Molecular Simulation”
Angew. Chem., Int. Ed. 50 (2011) 1996-2013.

“Atomistisches Verstaendnis der Keimbildung und des Kristall-
wachstums durch molekulare Simulationen”
Angew. Chem. 123 (2011) 2042-2061.

78. M.Borna, J.Hunger, A.Ormeci, D.Zahn, U.Burkhardt,
W.Carrillo-Cabrera, R.Cardoso-Gil, R.Kniep
“High-Pressure High-Temperature Synthesis and Crystal
Structure of the Isotypic Rare Earth (RE) – Thioborate –
Sulfides RE9[BS3]2[BS4]3S3, (RE = Dy – Lu)”
J. Solid State Chem., 184 (2011) 296-303.

79. O.Hochrein, D. Zahn
“On the Molecular Mechanisms of the Acid-Induced Dissociation
of Hydroxy-Apatite in Water”
J. Mol. Model., 17 (2011) 1525-1528.

80. D.Zahn
“Modeling martensic transformations in crystalline solids:
validity and redesign of geometric approaches”
Z. Krist., 226 (2011) 568-575.

81. L.Miersch, M.Schlesinger, R.W.Troff, C.A.Schalley,
T.Rueffer, H.Lang, D.Zahn, M.Mehring
“Hydrolysis of a Basic Bismuth Nitrate – Formation and Stability
of Novel Bismuth Oxido Clusters”
Chem. Eur. J., 17 (2011) 6985-6990.

82. D.Zahn
“Molecular Dynamics Simulation of Ionic Conductors: Perspectives
and Limitations”
J. Mol. Model., 17 (2011) 1531-1535.

83. D.Zahn, J.Anwar
“Size-dependent phase stability of a molecular nanocrystal:
a proxy for investigating the early stage of crystallization”
Chem. Eur. J., 17 (2011) 11186-11192.

84. D. Zahn
“Shearing Mechanisms of MgSiO3 at conditions of the Earth’s
D” layer”
Geophys. Res. Lett., 38 (2011) L16319-L16322.

85. C.Lauser, D.Zahn, H.Coelfen
“Bariumtitanate Nanoparticle Self Organization in an External
Electric Field”
J. Mater. Chem., 21 (2011) 16978-16982.

86. D. Zahn, S. Herrmann, P. Heitjans
“On the mechanism of ionic conductivity in BaLiF3:
a molecular dynamics study”
Phys.Chem.Chem.Phys., 13 (2011) 21492-21495.

87. D. Benoit, P. Ectors, J. Breu, D. Zahn
“A new polymorph (IV) of benzamide: structural characterization
and mechanism of the I-IV phase transition”
Chem. Phys. Lett., 514 (2011) 274-277.

88. D. Zahn
“Tackling time-reversibility in transition path sampling
molecular dynamics simulations”
Mol. Sim., 38 (2012) 211-217.

89. P. Duchstein, C. Neiss, A. Goerling, D. Zahn
“Molecular Mechanics Modeling of Azobenzene-based
Photoswitches”
J. Mol. Model., 18 (2012) 2479-2482.

90. A. Thomas, E. Rosseeva, O. Hochrein, W. Carrillo-Cabrera,
P. Simon, P. Duchstein, D. Zahn, R. Kniep
“Mimicking the Growth of a Pathologic Biomineral:
Shape Development and Structures of Calcium Oxalate Dihydrate
in the Presence of Polyacrylic Acid”
Chem.Eur.J., 18 (2012) 4000-4009.

91. D. Zahn, P. Heitjans, J. Maier
“From composites to solid solutions:
modelling of ionic conductivity in the CaF2-BaF2 system”
Chem.Eur.J., 18 (2012) 6225-6229.

92. G.A. Ozpinar, F.R. Beierlein, W. Peukert, D. Zahn, T.Clark
“A test of improved force field parameters for urea:
molecular-dynamics simulations or urea crystals”
J.Mol.Model, 18 (2012) 3455-3466.

93. T. Milek, P. Duchstein, D. Zahn
“Molekulardynamik: Mit Simulationen Nanokristallen und
-kompositen auf der Spur”
Nachr. Chem., 3 (2012) 868-871.

94. C.Butterhof, T.Martin, P.Ectors, D.Zahn, P.Niemietz,
J.Senker, C.Naether, J.Breu
“Thermoanalytical Evidence of Metastable Molecular Defects
in Form I of Benzamide”
Cryst. Growth & Design, 12 (2012) 5365-5372.

95. C.M. Jaeger, T. Schmaltz, M. Novak, A. Khassonov,
A. Vorobiev, M. Hennemann, A. Krause, H. Dietrich, D. Zahn,
A. Hirsch, M. Halik, T. Clark
“Improving the charge transport in self-assembled monolayer
field-effect transitors: from theory to devices”
J. Am. Chem. Soc., 135 (2013) 4893-4900.

96. P. Ectors, D. Ectors, D. Zahn
“Structure and interactions in benzamide molecular crystals”
Mol. Sim., 39 (2013) 1079-1083.

97. P. Ectors, D. Zahn
“Analysis of the molecular interactions governing the
polymorphism of benzamide – a guide to synthesis?”
Phys. Chem. Chem. Phys., 15 (2013) 9219-9222.

98. D. Zahn
“Nucleation mechanism and kinetics of the perovskite to post-
perovskite transition of MgSiO3 under extreme conditions”
Chem. Phys. Lett., 573 (2013) 5-7.

99. D. Zahn
“Molecular Simulation of Fundamental Processes in Nanoparticle-
Polymer-Nanoparticle Systems under Tensile Load”
Int. J. Mater. Mech. Man. 1 (2013) 306-308.

100.D. Zahn, J. Anwar
“Collective Displacements in a Molecular Crystal Polymorphic
Transformation”
RSC Advances, 3 (2013) 12810-12815.

101. P.Duchstein, R. Kniep, D. Zahn
“On the function of saccharides during the nucleation of
calcium carbonate – protein bio-composites”
Cryst. Growth & Design, 13 (2013) 4885-4889.

102. T. Milek, B. Meyer, D.Zahn
“A first-principles based force-field for Li+ and OH- in
ethanolic solution”
J.Chem.Phys., 139 (2013) 144506.

103. T. Milek, T. Doepper, C. Neiss, A. Goerling, D.Zahn
“Charge distribution analysis in Ag(n)m+ clusters:
molecular modeling and DFT calculations”
J.Mol.Model., 20 (2014) 2111.

104. M. Helminger, B.H. Wu, T. Kollmann, D. Benke, D. Schwahn,
V. Pipich, D. Faivre, D. Zahn, H. Coelfen
“Synthesis and Characterization of gelatin based magnetic hydrogels”
Adv.Funct.Mater., 24 (2014) 3187-3196.

105. H.H.Damkier, K.Josephsen, Y.Takano, D.Zahn, O.Fejerskov,
S.Frische
“Fluctuations in pH of maturing surface enamel area result
of cycles of H+ -secretion by ameloblasts and variations in
enamel buffer characteristics”
Bone, 60 (2014) 227-234.

106. M.Somer, H.G.v.Schnering, O. Hochrein, D. Zahn
“A profound analysis of Rb2[PH] and Cs2[PH] and the role of
[PH]2- ions during temperature-induced solid-solid phase
transitions”
Solid State Communications,188 (2014) 32-35.

107. D.Zahn, E. Bitzek
“Shearing in a biomimetic apatite-protein composite:
molecular dynamics of slip zone formation, plastic flow and
backcreep mechanisms”
PLOS one, 9 (2014) e93309.

108. P.Ectors, P.Duchstein, D.Zahn
“Nucleation mechanisms of a polymorphic molecular crystal:
solvent-dependent structural evolution of benzamide
aggregates”
Cryst. Growth & Design, 14 (2014) 2972–2976.

109. C.Meltzer, J.Paul, H.Dietrich, C.Jaeger, T.Clark,
D.Zahn, J.Braunschweig, W.Peukert
“Indentation and Self-Healing Mechanisms of a Self-Assembled
Monolayer – A Combined Experimental and Modeling Study”
J. Am. Chem. Soc., 136 (2014), 10718–10727.

110. T.Shubina, D.Sharapa, C.Schubert, D.Zahn, M.Halik,
P.Keller, S.Pyne, S.Jennepalli, D.M.Guldi, T.Clark,
“Fullerene van der Waals Oligomers as Electron Traps”
J. Am. Chem. Soc., 136 (2014), 10890–10893.

111. T.Milek, D.Zahn,
“Molecular Simulation of Ag Nanoparticle Nucleation from
Solution: Redox-Reactions Direct the Evolution of Shape
and Structure”
Nanoletters, 14 (2014) 4913-4917.

112. M. Walther, D.Zahn,
“Molecular Mechanisms of [Bi6O4(OH)4](NO3)6 precursor
activation, agglomeration and ripening towards Bismuth
Oxide nuclei”
Eur.J.Inorg.Chem., 7 (2015) 1178-1181.

113. P.Ectors, P.Duchstein, D.Zahn,
“From oligomers towards a racemic crystal: molecular simulation
of DL-norleucine crystal nucleation from solution”
CrystEngComm, 2015, 17, 6884 – 6889.

114. M.Helminger, B. Wu, T.Kollmann, M.Neubauer, G.Nagy, D.Schwahn,
V.Pipich, D.Faivre, D.Zahn, A.Fery, H. Cölfen
“Multifunctional layered magnetic composites”
Beilstein J. Nanotech. 6 (2015) 134-148.

115. T.Milek, P. Duchstein, D.Zahn
“Molecular modeling of (1 0 -1 0) and (0 0 0 -1) zinc oxide surface
growth from solution: islands, ridges and growth-controlling additives”
CrystEngComm, 2015, 17, 6890-6894.

116. P. Duchstein, T.Milek, D.Zahn
“Molecular mechanisms of ZnO nanoparticle dispersion in solution:
modeling of surfactant association, electrostatic shielding and
counter ion dynamics”
PLoS ONE 10(5): e0125872.

117. C. Meltzer, H. Dietrich, D. Zahn, W. Peukert, B. Braunschweig
“Self-Assembled Monolayers Get Their Final Finish via a
Quasi-Langmuir-Blodgett Transfer”
Langmuir 2015, 31 (16), pp 4678–4685.

118. D. Zahn
“Thermodynamics and kinetics of pre-nucleation clusters, classical
and non-classical nucleation”
Chem.Phys.Chem., 2015,16 (10), 2069-2075.

119. A. Schiener, A. Magerl, A. Krach, S. Seifert, H.-G. Steinrück,
J. Zagorac, D. Zahn, R. Weihrich
“In-situ investigation of two-step nucleation and growth of CdS
nanoparticles from solution”
Nanoscale, 2015, 7, 11328-11333.

120. P. Ectors, S. Somwang, J. Chatchawalsaisin, D. Zahn, J. Anwar
“The molecular mechanism of α-recorcinol’s asymmetric crystal
growth from the melt”
Cryst. Growth & Design, 2015, 15 (8), 4026–4031.

121. T. Milek, R. Kirschbaum, M. v.Gernler, C. Luebbert, D. Segets,
T. Drewello, W. Peukert, D. Zahn
“On the mechanism of Zn4O-acetate precursors ripening to ZnO:
how dimerization is promoted by hydroxide incorporation ”
J.Chem.Phys., 2015, 143, 064501.

122. P. Duchstein, T. Clark, D. Zahn
“Atomistic Modeling of a KRT35/KRT85 Keratin Dimer: folding in
aqueous solution and unfolding under tensile load”
Phys.Chem.Chem.Phys., 2015,17, 21880-21884.

123. C. Krausse, T. Milek, D. Zahn
“Molecular modelling of amorphous, non-woven polymer networks”
J.Mol.Model, 2015, 21, 263.

124. P. Ectors, J. Anwar, D. Zahn
“Two-step nucleation versus self-poisoning: An unexpected mechanism
of asymmetrical molecular crystal growth”
Cryst. Growth & Design, 2015, 15, 5118-5123.

125. H. Dietrich, S. Scheiner, L. Portilla, D. Zahn, M. Halik
“Improving the Performance of Organic Thin-Film Transistors by
Ion Doping of Ethylene Glycol Based Self-Assembled Monolayer
Hybrid Dielectrics”
Advanced Materials, 2015, 27, 8023–8027.

126. M. Zobel, A. Windmüller, E.M. Schmidt, K. Götz, T. Milek,
D. Zahn, S.A.J. Kimber, J.M. Hudspeth,R.B. Neder
“The evolution of crystalline ordering for ligand-ornamented
zinc oxide nanoparticles”
Cryst.Eng.Comm., 2016, 18, 2163-2172.

127. S. Permien, S. Indris, A.L. Hansen, M. Scheuermann, D. Zahn,
U. Schürmann, G. Neubüser, L. Kienle, E. Yegudin, W. Bensch
“Elucidation of the Conversion Reaction of CoMnFeO4 Nanoparticles
in Lithium Ion Battery Anode via Operando Studies”
ACS Appl. Mater. Interfaces, 2016, 8, 15320–15332.

128. D. Zahn, P. Duchstein
“Multi-scale modelling of deformation and fracture in a biomimetic
apatite-protein composite: Molecular-scale processes lead to
resilience at the µm-scale”
PLOS One, 2016, 11, e0157241.

129. T. Milek, D. Zahn
“A surfactants walk to work: modes of action of citrate controlling
(10-10) and (000-1) zinc oxide surface growth from solution”
Z. Anorg. Allg. Chem., 2016, 642, 902-905.

130. D. Zahn
“Modelling crystal nucleation, growth and polymorphic transitions”
in Handbook of Solid State Chemistry 6, vol.5: Theoretical Description,
Eds. R.Dronskowsky, S.Kikkawa, A.Stein, ISBN: 978-3-527-32587-0
Wiley, Weinheim 2017.

131. D.Zahn
“Multi-scale simulations of apatite-collagen composites:
from molecules to materials”
Front. Mater. Sci. 2017, 11, 1-12.

132. A. Schiener, E.Schmidt, C.Bergmann, S.Seifert, D.Zahn, A.Krach,
R.Weihrich, A.Magerl
“The formation of CdS quantum dots and Au nanoparticles”
Z.Krist. 2017, 232, 39–46.

133. M.Weber, M.Schlesinger, M.Walther, D.Zahn, C.A. Schalley,
M.Mehring
“Investigations on the growth of bismuth oxido clusters and the
nucleation to give metastable bismuth oxide modifications”
Z.Krist. 2017, 232, 185–207.

134. T.Martin, P.Niemietz, D.Greim, P.Ectors, J.Senker,
D.Zahn, J.Breu
“Fundamental theoretical and practical investigations of the
polymorph formation of small amphiphilic molecules, their
co-crystals and salts”
Z.Krist. 2017, 232, 55–67.

135. H.Dietrich, T.Schmaltz, M.Halik, D.Zahn
“Molecular Simulation of Phosphonic Acid–Aluminum Oxide self-
organization and their evolution into ordered monolayers”
Phys.Chem.Chem.Phys. 2017, 19, 5137-5144.

136. R.Kniep, J.Wulfes, D.Zahn, W.Leif
“The sense of balance in humans: Structural features of otoconia
and their response to linear acceleration”
PLoS ONE 2017, 12, e0175769.

137. H.Huinink, D.Zahn
“Elucidating water dynamics in MgCl2 hydrates from molecular
dynamics simulation”
Solid State Sciences, in press.

138. D.Zahn
“A molecular simulation study of the auto-protolysis of ammonia
as a function of temperature”
Chem. Phys. Lett., in press.