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. 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., in press. 68. 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., in press.