Publications

2026

• Bornschlegl A., Mozer AJ., Posar JA., Wu J., Rocha-Ortiz JS., Duchstein P., Caicedo-Reina M., Ortiz A., Insuasty B., Zahn D., Davies JB., Petasecca M., Lüer L., Brabec C.:
  Uncovering gamma-stable organic semiconductors: large-scale screening and predictive modelling for radiation-hard applications
  In: Energy and Environmental Science 19 (2026), p. 635-647
  ISSN: 1754-5692
  DOI: 10.1039/d5ee05453b
• Puhlmann P., Zahn D.:
  Molecular Dynamics Simulation of Silicone Oil: Degradation upon Oscillatory Testing
  In: Polymers 18 (2026), Article No.: 278
  ISSN: 2073-4360
  DOI: 10.3390/polym18020278
• Zhao Q., Duchstein P., Demmert B., Dao TQN., Anjala K., Gruber E., Gröhn F., Zahn D., Jacob DE., Wolf S.:
  Prenucleation Species Dictate Foreign Ion Incorporation in the Biomineral Precursor Amorphous Calcium Carbonate
  In: Advanced Functional Materials (2026)
  ISSN: 1616-301X
  DOI: 10.1002/adfm.202529192

2025

• Bornschlegl A., Duchstein P., Wu J., Rocha-Ortiz JS., Caicedo-Reina M., Ortiz A., Insuasty B., Zahn D., Lüer L., Brabec C.:
  An Automated Workflow to Discover the Structure-Stability Relations for Radiation Hard Molecular Semiconductors
  In: Journal of the American Chemical Society 147 (2025), p. 1957-1967
  ISSN: 1520-5126
  DOI: 10.1021/jacs.4c14824
• Duchstein P., Macht M., Zahn D.:
  On the pK of crystal surfaces: molecular modeling of crystallite protonation, local reorganization, and solute dissociation
  In: CrystEngComm 27 (2025), p. 1392-1398
  ISSN: 1466-8033
  DOI: 10.1039/d4ce01292e
• Gubanov K., Vivod D., Sauer C., Brzhezinskaya M., Zahn D., Fink R.:
  Molecular interplay at the PMMA dielectric and C13-BTBT semiconductor interface
  In: Physical Chemistry Chemical Physics 27 (2025), p. 19546-19552
  ISSN: 1463-9076
  DOI: 10.1039/d5cp02629f
• Harrer E., Müller C., Dube H., Zahn D.:
  Assessing the Dynamics of Hemithioindigo-Based Photoswitches Using Multistate Molecular Mechanics
  In: Journal of Physical Chemistry A (2025), Article No.: acs.jpca.5c04082
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.5c04082
• Knörr L., Bühlmeyer H., Steffen J., Trzeciak S., Hauner J., Zahn D., Görling A., Libuda J.:
  Structure Formation in the Wetting Layer of a Carbonyl-Functionalized Ionic Liquid on Au(111): How to Control the Functional Group?
  In: ChemPhysChem (2025)
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202500229
• Koch V., Zeng X., Deckert A., Büttner P., Franz E., Ding F., Anderson MA., Zhang J., Kupfer C., Mack E., Ambasta VK., Duchstein P., Dehm K., Furxhiu S., Zahl A., Frisch J., Hoga F., Stubhan T., Wilks RG., Peng Z., Brummel O., Crisp R., Zahn D., Müller C., Guldi DM., Bär M., Wisser D., Libuda J., Brabec C., Bachmann J.:
  Solution ALD of (CH3NH3)(PbI3) Perovskite Thin Films Yields Functional Quality and Stability Superior to Classical Processing
  In: Angewandte Chemie International Edition (2025), Article No.: e13903
  ISSN: 1433-7851
  DOI: 10.1002/anie.202513903
• Lu H., Wiedenbeck E., Macht M., Qi D., Dhinojwala A., Zuilhof H., Zahn D., Cölfen H., Bonn M.:
  Promoting organic nucleation of diclofenac: hydrophobic interfacial interactions drive self-assembly
  In: Chemical Science 16 (2025), p. 18092-18100
  ISSN: 2041-6520
  DOI: 10.1039/d5sc03816b
• Macht M., Zahn D.:
  Molecular simulation of size-dependent crystal stability and water solubility of carbamazepine polymorphs: Guides to tailor drug formulation
  In: Journal of Pharmaceutical Sciences 114 (2025), Article No.: 103923
  ISSN: 0022-3549
  DOI: 10.1016/j.xphs.2025.103923
• Macht M., Zahn D.:
  Two-Step Crystal Dissolution: A Molecular Mechanism to Rationalize Empiric Models of Drug Release from API Formulations for Oral Administration
  In: Angewandte Chemie International Edition (2025)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202507827
• Mack E., Cadranel A., Guldi DM., Harrer E., Zhou X., Wu M., Lourenço LM., Zahn D., Spiecker E., Backes C., Guldi DM.:
  Morphological and Electronic Control of Interfacial Charge Transfer in 2D Transition Metal Dichalcogenide Hybrids
  In: ACS nano 19 (2025), p. 28576-28587
  ISSN: 1936-0851
  DOI: 10.1021/acsnano.5c07850
• Maier P., Macht M., Beck S., Kolkhir P., Babina M., Kremer A., Zahn D., Wolf K.:
  MRGPRX2 ligandome: Molecular simulations reveal three categories of ligand-receptor interactions
  In: Journal of Structural Biology 217 (2025), Article No.: 108193
  ISSN: 1047-8477
  DOI: 10.1016/j.jsb.2025.108193
• Müller L., Zehetmeier A., Höfling A., Gaß H., Voß J., Krappmann D., Rockmann L., Harrer E., Zahn D., Hirsch A., Halik M.:
  Tailorable Nanoparticles for Magnetic Water Cleaning of Polychlorinated Biphenyls
  In: Small Methods (2025), Article No.: 2500537
  ISSN: 2366-9608
  DOI: 10.1002/smtd.202500537
• Puhlmann P., Zahn D.:
  Molecular Mechanisms of Silicone Network Formation: Bridging Scales from Curing Reactions to Percolation and Entanglement Analyses
  In: Polymers 17 (2025), Article No.: 2619
  ISSN: 2073-4360
  DOI: 10.3390/polym17192619
• Rocha Ortiz A., Suleymanov AA., Puhlmann P., Krischer D., Müller C., Zahn D., Swager TM., Hirsch A.:
  Hexabenzocoronene–Benzimidazole Hybrid Architectures and Faraday Rotation of the First Hexabenzocoronene–Phthalocyanine
  In: Angewandte Chemie International Edition (2025), Article No.: e22494
  ISSN: 1433-7851
  DOI: 10.1002/anie.202522494
• Savvidi K., Ahrens-Iwers L., Colombi Ciacchi L., Zahn D., Müser MH., Meißner RH.:
  Efficient treatment of long-range electrostatics in charge equilibration approaches
  In: Journal of Chemical Physics 162 (2025), Article No.: 174108
  ISSN: 0021-9606
  DOI: 10.1063/5.0255823
• Wonglakhon T., Chonsakon A., Nuengmatcha P., Ninwong B., Zahn D., Thepchuay Y.:
  Green Synthesized Silver Nanoparticles from Biowaste for Rapid Dye Degradation: Experimental Investigation and Computational Mechanistic Insights
  In: Molecules 30 (2025), Article No.: 3738
  ISSN: 1420-3049
  DOI: 10.3390/molecules30183738
• Wonglakhon T., Jommala N., Laksee S., Nuengmatcha P., Ninwong B., Zahn D., Thepchuay Y.:
  Experimental and computational study of ecofriendly synthesis of silver nanoparticles from natural extracts: Self-controlled nucleation and growth, and colorimetric detection of heavy metal ions
  In: Surfaces and Interfaces 68 (2025), Article No.: 106618
  ISSN: 2468-0230
  DOI: 10.1016/j.surfin.2025.106618

2024

• Aziz A., Macht M., Becit B., Zahn D.:
  Molecular Characterization of Mesoporous Silica (Un)loading by Gemcitabine and Ibuprofen – An Interplay of Salt-Bridges and Hydrogen Bonds
  In: Journal of Pharmaceutical Sciences 113 (2024), p. 785-790
  ISSN: 0022-3549
  DOI: 10.1016/j.xphs.2023.12.002
• Götz K., Prihoda A., Shen C., Dierner M., Dallmann J., Prusch S., Zahn D., Spiecker E., Unruh T.:
  Nucleation Behavior of SnS2 on Thiol Functionalized SAMs During Solution-Based Atomic Layer Deposition
  In: Advanced Materials Interfaces 11 (2024), Article No.: 2300990
  ISSN: 2196-7350
  DOI: 10.1002/admi.202300990
• Hauner J., Bühlmeyer H., Steffen J., Trzeciak S., Taccardi N., Wasserscheid P., Zahn D., Görling A., Libuda J.:
  Temperature-Dependent Structure Formation in the Wetting Layer of the Ionic Liquid [C2C1Im][OTf] on Au(111)
  In: Journal of Physical Chemistry C 128 (2024), p. 3894-3906
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.3c06299
• Konrad J., Zahn D.:
  Bottom-to-top modeling of epoxy resins: From atomic models to mesoscale fracture mechanisms
  In: Journal of Chemical Physics 160 (2024), Article No.: 024111
  ISSN: 0021-9606
  DOI: 10.1063/5.0180355
• Lu H., Macht M., Rosenberg R., Wiedenbeck E., Lukas M., Qi D., Maltseva D., Zahn D., Cölfen H., Bonn M.:
  Organic Nucleation: Water Rearrangement Reveals the Pathway of Ibuprofen
  In: Small (2024)
  ISSN: 1613-6829
  DOI: 10.1002/smll.202307858
• Mayer S., Bergen A., Zhai Z., Trzeciak S., Chu J., Zahn D., Koller TM., Meyer K., Vogel N.:
  Evolution of Surface Tension and Hansen Parameters of a Homologous Series of Imidazolium-Based Ionic Liquids
  In: Langmuir 40 (2024), p. 9529 - 9542
  ISSN: 0743-7463
  DOI: 10.1021/acs.langmuir.4c00094
• Ni B., Vivod D., Avaro J., Qi H., Zahn D., Wang X., Cölfen H.:
  Reversible chirality inversion of an AuAgx-cysteine coordination polymer by pH change
  In: Nature Communications 15 (2024), Article No.: 2042
  ISSN: 2041-1723
  DOI: 10.1038/s41467-024-45935-3
• Puhlmann P., Zahn D.:
  Molecular Dynamics Simulation of Silicone Oil Polymerization from Combined QM/MM Modeling
  In: Polymers 16 (2024), Article No.: 1755
  ISSN: 2073-4360
  DOI: 10.3390/polym16121755
• Sure F., Einsiedel J., Gmeiner P., Duchstein P., Zahn D., Korbmacher C., Ilyaskin A.:
  The small molecule activator S3969 stimulates the epithelial sodium channel by interacting with a specific binding pocket in the channel's β-subunit
  In: Journal of Biological Chemistry 300 (2024), Article No.: 105785
  ISSN: 0021-9258
  DOI: 10.1016/j.jbc.2024.105785
• Trzeciak S., Zahn D.:
  Assessing Solid Catalysts with Ionic Liquid Layers (SCILL) from Molecular Dynamics Simulations: On the Role of Local Charge Polarization
  In: Chemistry - A European Journal 30 (2024), Article No.: e202402036
  ISSN: 0947-6539
  DOI: 10.1002/chem.202402036
• Vivod D., Voß J., Halik M., Zahn D.:
  Tailoring the Wetting Behavior of Self-Assembled Monolayers by Surface Charge
  In: Journal of Physical Chemistry C (2024)
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.4c01415
• Wonglakhon T., Maisel S., Görling A., Zahn D.:
  Local Charge Distribution in GaxPdy Intermetallics: Characterizing Catalyst Surfaces from Large-Scale Molecular Mechanics Simulations
  In: Crystals 14 (2024), Article No.: 592
  ISSN: 2073-4352
  DOI: 10.3390/cryst14070592

2023

• Bühlmeyer H., Hauner J., Eschenbacher R., Steffen J., Trzeciak S., Taccardi N., Görling A., Zahn D., Wasserscheid P., Libuda J.:
  Structure Formation in an Ionic Liquid Wetting Layer: A Combined STM, IRAS, DFT and MD Study of [C2C1Im][OTf] on Au(111)
  In: Chemistry - A European Journal (2023)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202301328
• Duchstein P., Löffler F., Zahn D.:
  Efficient Assessment of ‘Instantaneous pK’ Values from Molecular Dynamics Simulations
  In: ChemPhysChem (2023)
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202300489
• Eschenbacher R., Trzeciak S., Schuschke C., Schötz S., Hohner C., Blaumeiser D., Zahn D., Retzer T., Libuda J.:
  Thermal Stability and CO Permeability of [C4C1Pyr][NTf2]/Pd(111) Model SCILLs: from UHV to Ambient Pressure
  In: Topics in Catalysis (2023)
  ISSN: 1022-5528
  DOI: 10.1007/s11244-023-01798-4
• Konrad J., Zahn D.:
  Interfaces in reinforced epoxy resins: from molecular scale understanding towards mechanical properties
  In: Journal of Molecular Modeling 29 (2023), p. 243-
  ISSN: 0948-5023
  DOI: 10.1007/s00894-023-05654-w
  URL: https://link.springer.com/article/10.1007/s00894-023-05654-w
• Tavera Méndez CL., Bergen A., Trzeciak S., Heinemann FW., Graf R., Zahn D., Meyer K., Hartmann M., Wisser D., Trzeciak S.:
  Self‐Assembled Supported Ionic Liquids
  In: Chemistry - A European Journal (2023)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202303673
• Winter L., Trzeciak S., Fernandez C., Massicot S., Talwar T., Maier F., Zahn D., Steinrück HP.:
  Tailoring the Selectivity of 1,3-Butadiene versus 1-Butene Adsorption on Pt(111) by Ultrathin Ionic Liquid Films
  In: ACS Catalysis (2023), p. 10866-10877
  ISSN: 2155-5435
  DOI: 10.1021/acscatal.3c02126

2022

• Clark SM., Colas B., Jacob DE., Neuefeind JC., Wang HW., Page KL., Soper AK., Schodder P., Duchstein P., Apeleo Zubiri B., Yokosawa T., Pipich V., Zahn D., Spiecker E., Wolf S.:
  The nano- and meso-scale structure of amorphous calcium carbonate
  In: Scientific Reports 12 (2022)
  ISSN: 2045-2322
  DOI: 10.1038/s41598-022-10627-9
• Duchstein P., Schodder P., Leupold S., Dao TQN., Kababya S., Cicconi MR., de Ligny D., Pipich V., Eike D., Schmidt A., Zahn D., Wolf S.:
  Small-Molecular-Weight Additives Modulate Calcification by Interacting with Prenucleation Clusters on the Molecular Level
  In: Angewandte Chemie International Edition (2022)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202208475
• Gadelmeier A., Macht M., Zahn D.:
  Molecular Simulation Analyses of Polymorphism Control Factors by the Example of Carbamazepine Forms I-IV: A Blueprint for Industrial Drug Formulation?
  In: Journal of Pharmaceutical Sciences (2022)
  ISSN: 0022-3549
  DOI: 10.1016/j.xphs.2022.06.001
• Hartmann F., Benkada A., Indris S., Poschmann M., Luehmann H., Duchstein P., Zahn D., Bensch W.:
  Directed Dehydration as Synthetic Tool for Generation of a New Na4SnS4 Polymorph: Crystal Structure, Na+ Conductivity, and Influence of Sb-Substitution
  In: Angewandte Chemie International Edition (2022)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202202182
• Konrad J., Moretti P., Zahn D.:
  Molecular Simulations and Network Analyses of Surface/Interface Effects in Epoxy Resins: How Bonding Adapts to Boundary Conditions
  In: Polymers 14 (2022), p. 4069
  ISSN: 2073-4360
  DOI: 10.3390/polym14194069
• Konrad J., Pfaller S., Zahn D.:
  Multi-Scale Modelling of Plastic Deformation, Damage and Relaxation in Epoxy Resins
  In: Polymers 14 (2022)
  ISSN: 2073-4360
  DOI: 10.3390/polym14163240
• Reichstein J., Schötz S., Macht M., Maisel S., Stockinger N., Cuadrado Collados C., Schubert K., Blaumeiser D., Wintzheimer S., Görling A., Thommes M., Zahn D., Libuda J., Bauer T., Mandel K.:
  Supraparticles for Bare-Eye H2 Indication and Monitoring: Design, Working Principle, and Molecular Mobility
  In: Advanced Functional Materials 32 (2022), Article No.: 2112379
  ISSN: 1616-301X
  DOI: 10.1002/adfm.202112379
  URL: https://onlinelibrary.wiley.com/doi/10.1002/adfm.202112379
• Shkatulov A., Becit B., Zahn D.:
  Molecular Dynamics Simulations of Nitrate/MgO Interfaces andUnderstanding Metastability of Thermochemical Materials br
  In: ACS Omega 7 (2022), p. 16371-16379
  ISSN: 2470-1343
  DOI: 10.1021/acsomega.2c00095
• Wonglakhon T., Zahn D.:
  Molecular dynamics simulation study of NH4+ and NH2− in liquid ammonia: interaction potentials, structural and dynamical properties
  In: Journal of Molecular Modeling 28 (2022), Article No.: 127
  ISSN: 1610-2940
  DOI: 10.1007/s00894-022-05110-1
• Wonglakhon T., Zahn D.:
  On the Role of Amides and Imides for Understanding GaN Syntheses from Ammonia Solution: Molecular Mechanics Models of Ammonia, Amide and Imide Interactions with Gallium Nitride
  In: ChemPhysChem (2022)
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202200117

2021

• Becit B., Zahn D.:
  Tailoring mesoporous silica nanomaterials from molecular simulation: Modelling the interplay of condensation reactions, surfactants and space-fillers during self assembly
  In: Microporous and Mesoporous Materials 320 (2021)
  ISSN: 1387-1811
  DOI: 10.1016/j.micromeso.2021.111114
• Haines P., Reger D., Träg J., Strauss V., Lungerich D., Zahn D., Jux N., Guldi DM.:
  On the photophysics of nanographenes-investigation of functionalized hexa-: Peri -hexabenzocoronenes as model systems
  In: Nanoscale 13 (2021), p. 801-809
  ISSN: 2040-3364
  DOI: 10.1039/d0nr06802k
• Halik M., Sarcletti M., Zahn D.:
  Magnetic water cleaning
  In: Nachrichten aus der Chemie 69 (2021), p. 43-46
  ISSN: 1439-9598
  DOI: 10.1002/nadc.20214116548
  URL: https://onlinelibrary.wiley.com/doi/epdf/10.1002/nadc.20214116548
• Hawly T., Streller F., Johnson M., Miguez Lago S., Hammer N., Hampel F., Vivod D., Zahn D., Kivala M., Branscheid R., Spiecker E., Fink R.:
  Tailored solution‐based N‐heterotriangulene thin films: Unravelling the self‐assembly
  In: ChemPhysChem (2021), Article No.: cphc.202100164
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202100164
• Hwang H., Cho YC., Lee S., Lee YH., Kim S., Kim Y., Jo W., Duchstein P., Zahn D., Lee GW.:
  Hydration breaking and chemical ordering in a levitated NaCl solution droplet beyond the metastable zone width limit: evidence for the early stage of two-step nucleation
  In: Chemical Science 12 (2021), p. 179-187
  ISSN: 2041-6520
  DOI: 10.1039/d0sc04817h
• Karalis K., Zahn D., Prasianakis NI., Niceno B., Churakov SV.:
  Deciphering the molecular mechanism of water boiling at heterogeneous interfaces
  In: Scientific Reports 11 (2021), Article No.: 19858
  ISSN: 2045-2322
  DOI: 10.1038/s41598-021-99229-5
• Konrad J., Meißner RH., Bitzek E., Zahn D.:
  A Molecular Simulation Approach to Bond Reorganization in Epoxy Resins: From Curing to Deformation and Fracture
  In: ACS Polymers Au (2021), Article No.: acspolymersau.1c00016
  ISSN: 2694-2453
  DOI: 10.1021/acspolymersau.1c00016
• Konrad J., Zahn D.:
  Assessing the mechanical properties of molecular materials from atomic simulation
  In: AIMS Materials Science 8 (2021), p. 867-880
  ISSN: 2372-0468
  DOI: 10.3934/matersci.2021053
• Park H., Kim JH., Vivod D., Kim S., Mirzaei A., Zahn D., Park C., Halik M., Kim SS.:
  Chemical-recognition-driven selectivity of SnO2-nanowire-based gas sensors
  In: Nano Today (2021)
  ISSN: 1748-0132
  DOI: 10.1016/j.nantod.2021.101265
  URL: https://www.sciencedirect.com/science/article/abs/pii/S1748013221001900
• Pominov A., Müller-Hillebrand J., Träg J., Zahn D.:
  Interaction Models and Molecular Simulation Systems of Steel–Organic Friction Modifier Interfaces
  In: Tribology Letters 69 (2021), Article No.: 14
  ISSN: 1023-8883
  DOI: 10.1007/s11249-020-01384-9
• Sarcletti M., Park H., Wirth J., Englisch S., Eigen A., Drobek D., Vivod D., Friedrich B., Tietze R., Alexiou C., Zahn D., Apeleo Zubiri B., Spiecker E., Halik M.:
  The remediation of nano-/microplastics from water
  In: Materials Today (2021)
  ISSN: 1369-7021
  DOI: 10.1016/j.mattod.2021.02.020
  URL: https://www.sciencedirect.com/science/article/pii/S1369702121000821
• Schuschke C., Fromm L., Träg J., Stumm C., Hohner C., Eschenbacher R., Grau S., Zahn D., Görling A., Bauer T., Libuda J.:
  A Molecular View of the Ionic Liquid Catalyst Interface of SCILLs: Coverage-Dependent Adsorption Motifs of [C4C1Pyr][NTf2] on Pd Single Crystals and Nanoparticles
  In: Journal of Physical Chemistry C (2021)
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.1c02131
• Wolf K., Kühn H., Boehm F., Gebhardt L., Glaudo M., Agelopoulos K., Ständer S., Ectors P., Zahn D., Riedel YK., Thimm D., Müller CE., Kretschmann S., Kremer A., Chien D., Limjunyawong N., Peng Q., Dong X., Kolkhir P., Scheffel J., Søgaard ML., Weigmann B., Neurath M., Hawro T., Metz M., Fischer MJ., Kremer A.:
  A group of cationic amphiphilic drugs activates MRGPRX2 and induces scratching behavior in mice
  In: Journal of Allergy and Clinical Immunology (2021)
  ISSN: 0091-6749
  DOI: 10.1016/j.jaci.2020.12.655
• Wonglakhon T., Maisel S., Görling A., Zahn D.:
  An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys
  In: Journal of Chemical Physics 154 (2021), Article No.: 014109
  ISSN: 0021-9606
  DOI: 10.1063/5.0031185
• Wonglakhon T., Zahn D.:
  Molecular Simulations as Guides to Ammonothermal Syntheses of Nitrides—State of the Art and Perspectives
  In: Elke Meissner, Rainer Niewa (ed.): Ammonothermal Synthesis and Crystal Growth of Nitrides, Cham: Springer Science and Business Media Deutschland GmbH, 2021, p. 275-286 (Springer Series in Materials Science, Vol.304)
  ISBN: 978-3-030-56305-9
  DOI: 10.1007/978-3-030-56305-9_15
• Zhang F., Gavira JA., Lee GW., Zahn D.:
  Nonclassical nucleation-role of metastable intermediate phase in crystal nucleation: An editorial prefix
  In: Crystals 11 (2021), p. 1-8
  ISSN: 2073-4352
  DOI: 10.3390/cryst11020174

2020

• Becker P., Wonglakhon T., Zahn D., Gudat D., Niewa R.:
  Approaching Dissolved Species in Ammonoacidic GaN Crystal Growth: A Combined Solution NMR and Computational Study
  In: Chemistry - A European Journal (2020)
  ISSN: 0947-6539
  DOI: 10.1002/chem.201904657
• Buraschi M., Sansotta S., Zahn D.:
  Polarization Effects in Dynamic Interfaces of Platinum Electrodes and Ionic Liquid Phases: A Molecular Dynamics Study
  In: Journal of Physical Chemistry C 124 (2020), p. 2002-2007
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.9b10354
• Dutta S., Rühle J., Schikora M., Deussner-Helfmann NS., Heilemann M., Zatsepin T., Duchstein P., Zahn D., Knoer G., Mokhir A.:
  Red light-triggered photoreduction on a nucleic acid template
  In: Chemical Communications 56 (2020), p. 10026-10029
  ISSN: 1359-7345
  DOI: 10.1039/d0cc03086d
• Gu E., Tang X., Langner S., Duchstein P., Zhao Y., Levchuk I., Kalancha V., Stubhan T., Hauch J., Egelhaaf HJ., Zahn D., Osvet A., Brabec C.:
  Robot-Based High-Throughput Screening of Antisolvents for Lead Halide Perovskites
  In: Joule 4 (2020), p. 1806-1822
  ISSN: 2542-4351
  DOI: 10.1016/j.joule.2020.06.013
• Henkel C., Wittmann J., Träg J., Will J., Stiegler L., Strohriegl P., Hirsch A., Unruh T., Zahn D., Halik M., Guldi DM.:
  Mixed Organic Ligand Shells: Controlling the Nanoparticle Surface Morphology toward Tuning the Optoelectronic Properties
  In: Small 16 (2020), p. 1903729
  ISSN: 1613-6829
  DOI: 10.1002/smll.201903729
• Knaus J., Sommer M., Duchstein P., Gumeniuk R., Akselrud L., Sturm S., Auffermann G., Hennig C., Zahn D., Hulliger J., Sturm EV.:
  Polar Structure Formation in Solid Solution of Strontium-Substituted Fluorapatite-Gelatin Composites: From Structural and Morphogenetic Aspects to Pyroelectric Properties
  In: Chemistry of Materials 32 (2020), p. 8619-8632
  ISSN: 0897-4756
  DOI: 10.1021/acs.chemmater.0c02993
• Macht M., Becit B., Zahn D.:
  On the Role of Silica Carrier Curvature for the Unloading of Small Drug Molecules: A Molecular Dynamics Simulation Study
  In: Journal of Pharmaceutical Sciences (2020)
  ISSN: 0022-3549
  DOI: 10.1016/j.xphs.2020.03.006
• Meißner RH., Konrad J., Boll B., Fiedler B., Zahn D.:
  Molecular Simulation of Thermosetting Polymer Hardening: Reactive Events Enabled by Controlled Topology Transfer
  In: Macromolecules (2020)
  ISSN: 0024-9297
  DOI: 10.1021/acs.macromol.0c02222
• Prihoda A., Will J., Duchstein P., Becit B., Lossin F., Schindler T., Berlinghof M., Steinrück HG., Bertram F., Zahn D., Unruh T.:
  Interface between Water-Solvent Mixtures and a Hydrophobic Surface
  In: Langmuir 36 (2020), p. 12077-12086
  ISSN: 0743-7463
  DOI: 10.1021/acs.langmuir.0c02745
• Wonglakhon T., Zahn D.:
  Interaction potentials for modelling GaN precipitation and solid state polymorphism
  In: Journal of Physics: Condensed Matter 32 (2020), Article No.: 205401
  ISSN: 0953-8984
  DOI: 10.1088/1361-648X/ab6cbe

2019

• Becit B., Duchstein P., Zahn D.:
  Molecular mechanisms of mesoporous silica formation from colloid solution: Ripening-reactions arrest hollow network structures
  In: PLoS ONE 14 (2019)
  ISSN: 1932-6203
  DOI: 10.1371/journal.pone.0212731
• Debus C., Wu B., Kollmann T., Duchstein P., Siglreitmeier M., Herrera S., Benke D., Kisailus D., Schwahn D., Pipich V., Faivre D., Zahn D., Coelfen H.:
  Bioinspired multifunctional layered magnetic hybrid materials
  In: Bioinspired, Biomimetic and Nanobiomaterials 8 (2019), p. 28-46
  ISSN: 2045-9858
  DOI: 10.1680/jbibn.18.00030
• Duchstein P., Ectors P., Zahn D.:
  Molecular simulations of crystal growth: From understanding to tailoring
  In: Advances in Inorganic Chemistry 73 (2019), p. 507-529
  ISSN: 0898-8838
  DOI: 10.1016/bs.adioch.2018.11.004
• Ectors P., Zahn D.:
  Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives
  In: Journal of Molecular Modeling 25 (2019)
  ISSN: 1610-2940
  DOI: 10.1007/s00894-019-3980-0
• Huinink HP., Sansotta S., Zahn D.:
  Defect-driven water migration in MgCl2 tetra- and hexahydrates
  In: Journal of Solid State Chemistry 277 (2019), p. 221-228
  ISSN: 0022-4596
  DOI: 10.1016/j.jssc.2019.06.010
• Kühn H., Wolf K., Boehm F., Glaudo M., Gebhardt L., Ectors P., Agelopoulos K., Zahn D., Staender S., Kremer A.:
  Identification of novel MRGX2-agonists triggering mast cell degranulation and potentially mediating drug-induced pruritus
  In: JOURNAL DER DEUTSCHEN DERMATOLOGISCHEN GESELLSCHAFT, HOBOKEN: 2019
• Park H., May A., Portilla L., Dietrich H., Münch F., Rejek T., Sarcletti M., Banspach L., Zahn D., Halik M.:
  Magnetite nanoparticles as efficient materials for removal of glyphosate from water
  In: Nature Sustainability (2019)
  ISSN: 2398-9629
  DOI: 10.1038/s41893-019-0452-6
• Sarcletti M., Vivod D., Luchs T., Rejek T., Portilla Berlanga L., Müller L., Dietrich H., Hirsch A., Zahn D., Halik M.:
  Superoleophilic Magnetic Iron Oxide Nanoparticles for Effective Hydrocarbon Removal from Water
  In: Advanced Functional Materials (2019)
  ISSN: 1616-301X
  DOI: 10.1002/adfm.201805742
  URL: https://onlinelibrary.wiley.com/doi/10.1002/adfm.201805742
• Sarcletti M., Vivod D., Luchs T., Rejek T., Portilla L., Hirsch A., Zahn D., Halik M.:
  Use of oleophilic magnetite nanoparticles as efficient sorbent for water contaminants
  National Meeting of the American-Chemical-Society (ACS) (Orlando, FL, 31. March 2019 - 4. April 2019)
  In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, WASHINGTON: 2019
• Träg J., Duchstein P., Hennemann M., Clark T., Guldi DM., Zahn D.:
  Size-Dependent Local Ordering in Melanin Aggregates and Its Implication on Optical Properties
  In: Journal of Physical Chemistry A (2019)
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.9b08722
• Träg J., Zahn D.:
  Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons
  In: Journal of Molecular Modeling 25 (2019), Article No.: 39
  ISSN: 1610-2940
  DOI: 10.1007/s00894-018-3911-5
• Wittmann J., Stiegler L., Henkel C., Träg J., Götz K., Unruh T., Zahn D., Hirsch A., Guldi DM., Halik M.:
  Multifunctional and Tunable Surfaces Based on Pyrene Functionalized Nanoparticles
  In: Advanced Materials Interfaces 6 (2019), p. 1801930
  ISSN: 2196-7350
  DOI: 10.1002/admi.201801930
  URL: https://onlinelibrary.wiley.com/doi/10.1002/admi.201801930

2018

• Schimmel S., Duchstein P., Steigerwald T., Kimmel AC., Schlücker E., Zahn D., Niewa R., Wellmann P.:
  In situ X-ray monitoring of transport and chemistry of Ga-containing intermediates under ammonothermal growth conditions of GaN
  In: Journal of Crystal Growth 498 (2018), p. 214-223
  ISSN: 0022-0248
  DOI: 10.1016/j.jcrysgro.2018.06.024
• Walther M., Zahn D.:
  From bismuth oxide/hydroxide precursor clusters towards stable oxides: Proton transfer reactions and structural reorganization govern the stability of [Bi18 O13 (OH)10]-nitrate clusters
  In: Chemical Physics Letters 691 (2018), p. 87-90
  ISSN: 0009-2614
  DOI: 10.1016/j.cplett.2017.10.064

2017

• Anwar J., Zahn D.:
  Polymorphic phase transitions: Macroscopic theory and molecular simulation
  In: Advanced Drug Delivery Reviews 117 (2017), p. 47-70
  ISSN: 0169-409X
  DOI: 10.1016/j.addr.2017.09.017
• Dietrich H., Schmaltz T., Halik M., Zahn D.:
  Molecular Dynamics Simulation of Phosphonic Acid–Aluminum Oxide self-organization and their evolution into ordered monolayers
  In: Physical Chemistry Chemical Physics 19 (2017), p. 5137-5144
  ISSN: 1463-9076
  DOI: 10.1039/C6CP08681K
  URL: http://pubs.rsc.org/en/content/articlelanding/2017/cp/c6cp08681k#!divAbstract
• Dietrich H., Zahn D.:
  Molecular Mechanisms of Solvent-Controlled Assembly of Phosphonate Monolayers on Oxide Surfaces
  In: Journal of Physical Chemistry C 121 (2017), p. 18012-18020
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.7b05750
• Huinink HP., Zahn D.:
  Elucidating water dynamics in MgCl2 hydrates from molecular dynamics simulation
  In: Solid State Sciences 69 (2017), p. 64-70
  ISSN: 1293-2558
  DOI: 10.1016/j.solidstatesciences.2017.05.011
• Martin T., Niemietz P., Greim D., Ectors P., Senker J., Zahn D., Breu J.:
  Fundamental theoretical and practical investigations of the polymorph formation of small amphiphilic molecules, their co-crystals and salts
  In: Zeitschrift für Kristallographie 232 (2017), Article No.: 527
  ISSN: 0044-2968
  DOI: 10.1515/zkri-2016-1977
• Sansotta S., Zahn D.:
  Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study
  In: Journal of Chemical Physics 147 (2017), Article No.: 114506
  ISSN: 0021-9606
  DOI: 10.1063/1.5003654
• Schiener A., Schmidt E., Bergmann C., Seifert S., Zahn D., Krach A., Weihrich R., Magerl A.:
  The formation of CdS quantum dots and Au nanoparticles
  In: Zeitschrift fur Kristallographie - Crystalline Materials 232 (2017), p. 39-46
  ISSN: 2196-7105
  DOI: 10.1515/zkri-2016-1978
• Weber M., Schlesinger M., Walther M., Zahn D., Schalley CA., Mehring M.:
  Investigations on the growth of bismuth oxido clusters and the nucleation to give metastable bismuth oxide modifications
  In: Zeitschrift für Kristallographie 232 (2017), Article No.: 1
  ISSN: 0044-2968
  DOI: 10.1515/zkri-2016-1970
• Zahn D.:
  Multi-scale simulations of apatite--collagen composites: from molecules to materials
  In: Frontiers of Materials Science 11 (2017), p. 1-12
  ISSN: 2095-025X
  DOI: 10.1007/s11706-017-0370-3

2016

• Milek T., Zahn D.:
  A Surfactants Walk to Work: Modes of Action of Citrate Controlling (10-10) and (000-1) Zinc Oxide Surface Growth from Solution
  In: Zeitschrift für Anorganische und Allgemeine Chemie 642 (2016), p. 902-905
  ISSN: 0044-2313
  DOI: 10.1002/zaac.201600147
• Zahn D., Duchstein P.:
  Multi-Scale Modelling of Deformation and Fracture in a Biomimetic Apatite-Protein Composite: Molecular-Scale Processes Lead to Resilience at the μm-Scale
  In: PLoS ONE 11 (2016), Article No.: e0157241
  ISSN: 1932-6203
  DOI: 10.1371/journal.pone.0157241
• Zobel M., Windmueller A., Schmidt E., Götz K., Milek T., Zahn D., Kimber SAJ., Hudspeth JM., Neder R.:
  The evolution of crystalline ordering for ligand-ornamented zinc oxide nanoparticles
  In: Crystengcomm 18 (2016), p. 2163-2172
  ISSN: 1466-8033
  DOI: 10.1039/c5ce02099a

2015

• Dietrich H., Scheiner S., Portilla Berlanga L., Zahn D., Halik M.:
  Improving the Performance of Organic Thin-Film Transistors by Ion Doping of Ethylene-Glycol-Based Self-Assembled Monolayer Hybrid Dielectrics
  In: Advanced Materials 27 (2015), p. 8023-8027
  ISSN: 0935-9648
  DOI: 10.1002/adma.201503911
  URL: http://onlinelibrary.wiley.com/doi/10.1002/adma.201503911/abstract
• Duchstein P., Clark T., Zahn D.:
  Atomistic modeling of a KRT35/KRT85 keratin dimer: folding in aqueous solution and unfolding under tensile load
  In: Physical Chemistry Chemical Physics 17 (2015), p. 21880-21884
  ISSN: 1463-9076
  DOI: 10.1039/c5cp02676h
• Duchstein P., Milek T., Zahn D.:
  Molecular Mechanisms of ZnO Nanoparticle Dispersion in Solution: Modeling of Surfactant Association, Electrostatic Shielding and Counter Ion Dynamics
  In: PLoS ONE 10 (2015), Article No.: 0125872
  ISSN: 1932-6203
  DOI: 10.1371/journal.pone.0125872
• Ectors P., Anwar J., Zahn D.:
  Two-Step Nucleation Rather than Self-Poisoning: An Unexpected Mechanism of Asymmetrical Molecular Crystal Growth
  In: Crystal Growth & Design 15 (2015), p. 5118-5123
  ISSN: 1528-7483
  DOI: 10.1021/acs.cgd.5b01082
• Ectors P., Duchstein P., Zahn D.:
  From oligomers towards a racemic crystal: molecular simulation of DL-norleucine crystal nucleation from solution
  In: Crystengcomm 17 (2015), p. 6884-6889
  ISSN: 1466-8033
  DOI: 10.1039/C4CE02078B
• Ectors P., Sae-Tang W., Chatchawalsaisin J., Zahn D., Anwar J.:
  The Molecular Mechanism of α-Resorcinol's Asymmetric Crystal Growth from the Melt
  In: Crystal Growth & Design 15 (2015), p. 4026-4031
  ISSN: 1528-7483
  DOI: 10.1021/acs.cgd.5b00654
• Krausse CA., Milek T., Zahn D.:
  Molecular modeling of amorphous, non-woven polymer networks
  In: Journal of Molecular Modeling 21 (2015), Article No.: 263
  ISSN: 0948-5023
  DOI: 10.1007/s00894-015-2819-6
• Meltzer C., Dietrich H., Zahn D., Peukert W., Braunschweig B.:
  Self-Assembled Monolayers Get Their Final Finish via a Quasi-Langmuir-Blodgett Transfer
  In: Langmuir (2015), p. n/a
  ISSN: 0743-7463
  DOI: 10.1021/acs.langmuir.5b00440
• Milek T., Zahn D.:
  Molecular modeling of (1010) and (0001) zinc oxide surface growth from solution: islands, ridges and growth-controlling additives
  In: Crystengcomm 17 (2015), p. 6890-6894
  ISSN: 1466-8033
  DOI: 10.1039/C5CE00358J
• Segets D., Milek T., Kirschbaum R., von Gernler M., Lübbert C., Drewello T., Peukert W., Zahn D.:
  On the mechanism of Zn4O-acetate precursors ripening to ZnO: How dimerization is promoted by hydroxide incorporation
  In: Journal of Chemical Physics 143 (2015), Article No.: 064501
  ISSN: 0021-9606
  DOI: 10.1063/1.4928190
• Siglreitmeier M., Wu B., Kollmann T., Neubauer M., Nagy G., Schwahn D., Pipich V., Faivre D., Zahn D., Fery A., Coelfen H.:
  Multifunctional layered magnetic composites
  In: Beilstein Journal of Nanotechnology 6 (2015), p. 134-148
  ISSN: 2190-4286
  DOI: 10.3762/bjnano.6.13
• Walther M., Zahn D.:
  Molecular Mechanisms of [Bi6O4(OH)4](NO3)6 Precursor Activation, Agglomeration, and Ripening towards Bismuth Oxide Nuclei
  In: European Journal of Inorganic Chemistry (2015), p. 1178-1181
  ISSN: 1434-1948
  DOI: 10.1002/ejic.201402751
• Zahn D.:
  Thermodynamics and Kinetics of Prenucleation Clusters, Classical and Non-Classical Nucleation
  In: ChemPhysChem 16 (2015), p. 2069-2075
  ISSN: 1439-4235
  DOI: 10.1002/cphc.201500231

2014

• Damkier HH., Josephsen K., Takano Y., Zahn D., Fejerskov O., Frische S.:
  Fluctuations in surface pH of maturing rat incisor enamel are a result of cycles of H(+)-secretion by ameloblasts and variations in enamel buffer characteristics
  In: Bone 60 (2014), p. 227-234
  ISSN: 8756-3282
  DOI: 10.1016/j.bone.2013.12.018
• Ectors P., Duchstein P., Zahn D.:
  Nucleation Mechanisms of a Polymorphic Molecular Crystal: Solvent-Dependent Structural Evolution of Benzamide Aggregates
  In: Crystal Growth & Design 14 (2014), p. 2972-2976
  ISSN: 1528-7483
  DOI: 10.1021/cg500247c
• Helminger M., Wu B., Kollmann T., Benke D., Schwahn D., Pipich V., Faivre D., Zahn D., Coelfen H.:
  Synthesis and Characterization of Gelatin-Based Magnetic Hydrogels
  In: Advanced Functional Materials 24 (2014), p. 3187-3196
  ISSN: 1616-301X
  DOI: 10.1002/adfm.201303547
• Meltzer C., Paul J., Dietrich H., Jäger C., Clark T., Zahn D., Braunschweig B., Peukert W.:
  Indentation and Self-Healing Mechanisms of a Self-Assembled Monolayer-A Combined Experimental and Modeling Study
  In: Journal of the American Chemical Society 136 (2014), p. 10718--10727
  ISSN: 1520-5126
  DOI: 10.1021/ja5048076
• Milek T., Döpper T., Neiß C., Görling A., Zahn D.:
  Charge distribution analysis in Agn m+ clusters: Molecular modeling and DFT calculations
  In: Journal of Molecular Modeling 20 (2014)
  ISSN: 1610-2940
  DOI: 10.1007/s00894-014-2111-1
• Milek T., Zahn D.:
  Molecular Simulation of Ag Nanoparticle Nucleation from Solution: Redox-Reactions Direct the Evolution of Shape and Structure
  In: Nano Letters 14 (2014), p. 4913-4917
  ISSN: 1530-6984
  DOI: 10.1021/nl502503t
• Shubina T., Sharapa D., Schubert C., Zahn D., Halik M., Keller PA., Pyne SG., Jennepalli S., Guldi DM., Clark T.:
  Fullerene Van der Waals Oligomers as Electron Traps
  In: Journal of the American Chemical Society 136 (2014), p. 10890–10893
  ISSN: 0002-7863
  DOI: 10.1021/ja505949m
  URL: http://pubs.acs.org/doi/full/10.1021/ja505949m
• Somer M., Schnering HGV., Hochrein O., Zahn D.:
  A profound analysis of Rb2[PH] and Cs2[PH] and the role of [PH]2$-$ ions during temperature-induced solid--solid phase transitions
  In: Solid State Communications 188 (2014), p. 32-35
  ISSN: 0038-1098
  DOI: 10.1016/j.ssc.2014.02.017
• Zahn D., Bitzek E.:
  Shearing in a biomimetic apatite-protein composite: Molecular dynamics of slip zone formation, plastic flow and backcreep mechanisms
  In: PLoS ONE 9 (2014), Article No.: e93309
  ISSN: 1932-6203
  DOI: 10.1371/journal.pone.0093309

2013

• Duchstein P., Kniep R., Zahn D.:
  On the Function of Saccharides during the Nucleation of Calcium Carbonate--Protein Biocomposites
  In: Crystal Growth & Design 13 (2013), p. 4885-4889
  ISSN: 1528-7483
  DOI: 10.1021/cg401070h
• Ectors P., Ectors D., Zahn D.:
  Structure and interactions in benzamide molecular crystals
  In: Molecular Simulation 39 (2013), p. 1079-1083
  ISSN: 0892-7022
  DOI: 10.1080/08927022.2013.794274
• Ectors P., Zahn D.:
  Analysis of the molecular interactions governing the polymorphism of benzamide -- a guide to syntheses?
  In: Physical Chemistry Chemical Physics 15 (2013), p. 9219-9222
  ISSN: 1463-9076
  DOI: 10.1039/c3cp44279a
• Jäger C., Schmaltz T., Novak M., Khassanov A., Vorobiev A., Hennemann M., Krause A., Dietrich H., Zahn D., Hirsch A., Halik M., Clark T.:
  Improving the Charge Transport in Self-Assembled Monolayer Field-Effect Transistors: From Theory to Devices
  In: Journal of the American Chemical Society 135 (2013), p. 4893-4900
  ISSN: 0002-7863
  DOI: 10.1021/ja401320n
• Milek T., Meyer B., Zahn D.:
  A first-principles based force-field for Li+ and OH- in ethanolic solution
  In: Journal of Chemical Physics 139 (2013), Article No.: 144506
  ISSN: 0021-9606
  DOI: 10.1063/1.4824300
• Zahn D.:
  Molecular Simulation of Fundamental Processes in Nanoparticle - Polymer - Nanoparticle Systems Under Tensile Load
  In: International Journal of Materials, Mechanics and Manufacturing 1 (2013), p. 306-308
  ISSN: 1793-8198
  DOI: 10.7763/IJMMM.2013.V1.66
• Zahn D.:
  Nucleation mechanism and kinetics of the perovskite to post-perovskite transition of MgSiO3 under extreme conditions
  In: Chemical Physics Letters 573 (2013), p. 5-7
  ISSN: 0009-2614
  DOI: 10.1016/j.cplett.2013.04.058
• Zahn D., Anwar J.:
  Collective displacements in a molecular crystal polymorphic transformation
  In: RSC Advances 3 (2013), p. 12810-12815
  ISSN: 2046-2069
  DOI: 10.1039/c3ra40653a

2012

• Butterhof C., Martin T., Ectors P., Zahn D., Niemietz P., Senker J., Nather C., Breu J.:
  Thermoanalytical Evidence of Metastable Molecular Defects in Form I of Benzamide
  In: Crystal Growth & Design 12 (2012), p. 5365-5372
  ISSN: 1528-7483
  DOI: 10.1021/cg3009706
• Duchstein P., Neiß C., Görling A., Zahn D.:
  Molecular mechanics modeling of azobenzene-based photoswitches
  In: Journal of Molecular Modeling 18 (2012), p. 2479-2482
  ISSN: 1610-2940
  DOI: 10.1007/s00894-011-1270-6
• Milek T., Duchstein P., Zahn D.:
  Mit Simulationen Nanokristallen und -kompositen auf der Spur
  In: Nachrichten aus der Chemie 60 (2012), p. 868-871
  ISSN: 1439-9598
  DOI: 10.1002/nadc.201290305
• Ozpinar GA., Beierlein F., Peukert W., Zahn D., Clark T.:
  A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals
  In: Journal of Molecular Modeling 18 (2012), p. 3455--3466
  ISSN: 0948-5023
  DOI: 10.1007/s00894-011-1336-5
• Thomas A., Rosseeva E., Hochrein O., Carrillo-Cabrera W., Simon P., Duchstein P., Zahn D., Kniep R.:
  Mimicking the Growth of a Pathologic Biomineral: Shape Development and Structures of Calcium Oxalate Dihydrate in the Presence of Polyacrylic Acid
  In: Chemistry - A European Journal 18 (2012), p. 4000-4009
  ISSN: 0947-6539
  DOI: 10.1002/chem.201102228
• Zahn D.:
  Tackling time-reversibility in transition path sampling molecular dynamics simulations
  In: Molecular Simulation 38 (2012), p. 211-217
  ISSN: 0892-7022
  DOI: 10.1080/08927022.2011.614241

2011

• Anwar J., Zahn D.:
  Atomistisches Verständnis der Keimbildung und des Kristallwachstums durch molekulare Simulationen
  In: Angewandte Chemie 123 (2011), p. 2042-2061
  ISSN: 0044-8249
  DOI: 10.1002/ange.201000463
• Anwar J., Zahn D.:
  Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation
  In: Angewandte Chemie International Edition 50 (2011), p. 1996-2013
  ISSN: 1433-7851
  DOI: 10.1002/anie.201000463
• Duchstein P., Zahn D.:
  Atomistic modeling of apatite-collagen composites from molecular dynamics simulations extended to hyperspace
  In: Journal of Molecular Modeling 17 (2011), p. 73-79
  ISSN: 1610-2940
  DOI: 10.1007/s00894-010-0707-7
• Hochrein O., Zahn D.:
  On the molecular mechanisms of the acid-induced dissociation of hydroxy-apatite in water
  In: Journal of Molecular Modeling 17 (2011), p. 1525-1528
  ISSN: 1610-2940
  DOI: 10.1007/s00894-010-0855-9
• Miersch L., Schlesinger M., Troff RW., Schalley CA., Rueffer T., Lang H., Zahn D., Mehring M.:
  Hydrolysis of a Basic Bismuth Nitrate-Formation and Stability of Novel Bismuth Oxido Clusters
  In: Chemistry - A European Journal 17 (2011), p. 6985-6990
  ISSN: 0947-6539
  DOI: 10.1002/chem.201100673
• Zahn D.:
  Modeling martensic transformations in crystalline solids: validity and redesign of geometric approaches
  In: Zeitschrift für Kristallographie 226 (2011), p. 568-575
  ISSN: 0044-2968
  DOI: 10.1524/zkri.2011.1368
• Zahn D., Anwar J.:
  Size-Dependent Phase Stability of a Molecular Nanocrystal: a Proxy for Investigating the Early Stages of Crystallization
  In: Chemistry - A European Journal 17 (2011), p. 11186-11192
  ISSN: 0947-6539
  DOI: 10.1002/chem.201100710

2010

• Milek T., Duchstein P., Seifert G., Zahn D.:
  Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska-Zahn Approach to Model Crystal Formation
  In: ChemPhysChem 11 (2010), p. 847-852
  ISSN: 1439-4235
  DOI: 10.1002/cphc.200900907
• Zahn D.:
  A Molecular Rationale of Shock Absorption and Self-Healing in a Biomimetic Apatite-Collagen Composite under Mechanical Load
  In: Angewandte Chemie International Edition 49 (2010), p. 9405-9407
  ISSN: 1433-7851
  DOI: 10.1002/anie.201002663
• Zahn D., Tlatlik H.:
  Atomistic In Situ Investigation of the Morphogenesis of Grains during Pressure-Induced Phase Transitions: Molecular Dynamics Simulations of the B1-B2 Transformation of RbCl
  In: Chemistry - A European Journal 16 (2010), p. 13385-13389
  ISSN: 0947-6539
  DOI: 10.1002/chem.201001481