Publications

Self-Assembled Monolayers Get Their Final Finish via a Quasi-Langmuir-Blodgett Transfer

Langmuir, 31, 4678–4685

(2015)

 

Molecular modeling of (1010) and (0001) zinc oxide surface growth from solution: islands, ridges and growth-controlling additives

CrystEngComm, 6890–6894

(2015)

 

Molecular Mechanisms of [Bi6O4(OH)4](NO3)6 Precursor Activation, Agglomeration, and Ripening towards Bismuth Oxide Nuclei

European Journal of Inorganic Chemistry, 1178–1181

(2015)

 

Molecular Mechanisms of ZnO Nanoparticle Dispersion in Solution: Modeling of Surfactant Association, Electrostatic Shielding and Counter Ion Dynamics

PloS one, 10, 0125872

(2015)

 
  • A. Schiener
  • Andreas Magerl
  • A. Krach
  • S. Seifert
  • Hans-Georg Steinrück
  • J. Zagorac
  • Dirk Zahn
  • R. Weihrich

In situ investigation of two-step nucleation and growth of CdS nanoparticles from solution

Nanoscale, 7, 11328–11333

(2015)

 
  • Philipp Ecktors
  • Patrick Duchstein
  • Dirk Zahn

From oligomers towards a racemic crystal: molecular simulation of DL-norleucine crystal nucleation from solution

CrystEngComm, 17, 6884–6889

(2015)

 

On the mechanism of Zn4O-acetate precursors ripening to ZnO: How dimerization is promoted by hydroxide incorporation

The Journal of Chemical Physics, 143, 064501

(2015)

 
  • Maria Helminger
  • Baohu Wu
  • Tina Kollmann
  • Dominik Benke
  • Dietmar Schwahn
  • Vitaliy Pipich
  • Damien Faivre
  • Dirk Zahn
  • Helmut Cölfen

Synthesis and Characterization of Gelatin-Based Magnetic Hydrogels

Advanced Functional Materials, 24, 3187–3196

(2014)

 

Shearing in a Biomimetic Apatite-Protein Composite: Molecular Dynamics of Slip Zone Formation, Plastic Flow and Backcreep Mechanisms

PloS one, 9, e93309

(2014)

 

Nucleation Mechanisms of a Polymorphic Molecular Crystal: Solvent-Dependent Structural Evolution of Benzamide Aggregates

Crystal Growth & Design, 14, 2972–2976

(2014)

 

Molecular Simulation of Ag Nanoparticle Nucleation from Solution: Redox-Reactions Direct the Evolution of Shape and Structure

Nano Letters, 14, 4913–4917

(2014)

 
  • Helle H. Damkier
  • Kaj Josephsen
  • Yoshiro Takano
  • Dirk Zahn
  • Ole Fejerskov
  • Sebastian Frische

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

Bone, 60, 227–234

(2014)

 
  • Theodor Milek
  • Tibor Döpper
  • Christian Neiss
  • Andreas Görling
  • Dirk Zahn

Charge distribution analysis in Ag(n)(m⁺) clusters: molecular modeling and DFT calculations

Journal of Molecular Modeling, 20, 2111

(2014)

 
  • M. Somer
  • H.G.v. Schnering
  • Oliver Hochrein
  • Dirk 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, 32–35

(2014)

 
  • Tatyana E. Shubina
  • Dmitry I. Sharapa
  • Christina Schubert
  • Dirk Zahn
  • Marcus Halik
  • Paul A. Keller
  • Stephen G. Pyne
  • Sreenu Jennepalli
  • Dirk Guldi
  • Tim Clark

Fullerene Van der Waals Oligomers as Electron Traps

Journal of the American Chemical Society, 136, 10890–10893

(2014)

 

Indentation and Self-Healing Mechanisms of a Self-Assembled Monolayer-A Combined Experimental and Modeling Study

Journal of the American Chemical Society, 136, 10718–10727

(2014)

 

Structure and interactions in benzamide molecular crystals

Molecular Simulation, 39, 1079–1083

(2013)

 

On the Function of Saccharides during the Nucleation of Calcium Carbonate–Protein Biocomposites

Crystal Growth & Design, 13, 4885–4889

(2013)

 

Nucleation mechanism and kinetics of the perovskite to post-perovskite transition of MgSiO3 under extreme conditions

Chemical Physics Letters, 573, 5–7

(2013)

 

Molecular Simulation of Fundamental Processes in Nanoparticle - Polymer - Nanoparticle Systems Under Tensile Load

International Journal of Materials, Mechanics and Manufacturing, 306–308

(2013)

 

Collective displacements in a molecular crystal polymorphic transformation

RSC Advances, 3, 12810–12815

(2013)

 

Analysis of the molecular interactions governing the polymorphism of benzamide – a guide to syntheses?

Physical Chemistry Chemical Physics, 15, 9219–9222

(2013)

 

A first-principles based force-field for Li+ and OH- in ethanolic solution

he Journal of Chemical Physics, 139, 144506

(2013)

 
  • Christof M. Jäger
  • Thomas Schmaltz
  • Michael Novak
  • Artoem Khassanov
  • Alexei Vorobiev
  • Matthias Hennemann
  • Andreas Krause
  • Hanno Dietrich
  • Dirk Zahn
  • Andreas Hirsch
  • Marcus Halik
  • Tim Clark

Improving the Charge Transport in Self-Assembled Monolayer Field-Effect Transistors: From Theory to Devices

Journal of the American Chemical Society, 135, 4893–4900

(2013)

 
  • Christian Butterhof
  • Thomas Martin
  • Philipp Ectors
  • Dirk Zahn
  • Paul Niemietz
  • Jürgen Senker
  • Christian Näther
  • Josef Breu

Thermoanalytical Evidence of Metastable Molecular Defects in Form I of Benzamide

Crystal Growth & Design, 12, 5365–5372

(2012)

 

Tackling time-reversibility in transition path sampling molecular dynamics simulations

Molecular Simulation, 38, 211–217

(2012)

 
  • Patrick Duchstein
  • Christian Neiss
  • Andreas Görling
  • Dirk Zahn

Molecular mechanics modeling of azobenzene-based photoswitches

Journal of Molecular Modeling, 18, 2479–2482

(2012)

 

Mit Simulationen Nanokristallen und -kompositen auf der Spur

Nachrichten aus der Chemie, 60, 868–871

(2012)

 
  • Annu Thomas
  • Elena Rosseeva
  • Oliver Hochrein
  • Wilder Carrillo-Cabrera
  • Paul Simon
  • Patrick Duchstein
  • Dirk Zahn
  • Rüdiger Kniep

Mimicking the Growth of a Pathologic Biomineral: Shape Development and Structures of Calcium Oxalate Dihydrate in the Presence of Polyacrylic Acid

Chemistry - A European Journal, 18, 4000–4009

(2012)

 

A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

Journal of Molecular Modeling, 18, 3455–3466

(2012)

 

Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation

Angewandte Chemie International Edition, 50, 1996–2013

(2011)

 

Size-Dependent Phase Stability of a Molecular Nanocrystal: a Proxy for Investigating the Early Stages of Crystallization

Chemistry - A European Journal, 17, 11186–11192

(2011)

 

On the molecular mechanisms of the acid-induced dissociation of hydroxy-apatite in water

Journal of Molecular Modeling, 17, 1525–1528

(2011)

 

Modeling martensic transformations in crystalline solids: validity and redesign of geometric approaches

Zeitschrift für Kristallographie, 226, 568–575

(2011)

 
  • Linda Miersch
  • Maik Schlesinger
  • Ralf W. Troff
  • Christoph A. Schalley
  • Tobias Rüffer
  • Heinrich Lang
  • Dirk Zahn
  • Michael Mehring

Hydrolysis of a Basic Bismuth Nitrate-Formation and Stability of Novel Bismuth Oxido Clusters

Chemistry - A European Journal, 17, 6985–6990

(2011)

 

Atomistisches Verständnis der Keimbildung und des Kristallwachstums durch molekulare Simulationen

Angewandte Chemie, 123, 2042–2061

(2011)

 

Atomistic modeling of apatite-collagen composites from molecular dynamics simulations extended to hyperspace

Journal of Molecular Modeling, 17, 73–79

(2011)

 
  • Theodor Milek
  • Patrick Duchstein
  • Gotthart Seifert
  • Dirk Zahn

Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska-Zahn Approach to Model Crystal Formation

ChemPhysChem, 11, 847–852

(2010)

 

Atomistic In Situ Investigation of the Morphogenesis of Grains during Pressure-Induced Phase Transitions: Molecular Dynamics Simulations of the B1-B2 Transformation of RbCl

Chemistry - A European Journal, 16, 13385–13389

(2010)

 

A Molecular Rationale of Shock Absorption and Self-Healing in a Biomimetic Apatite-Collagen Composite under Mechanical Load

Angewandte Chemie International Edition, 49, 9405–9407

(2010)