Fraunhofer Institute for Algorithms and Scientific Computing SCAIPeer-reviewed articles
R. Oerder, C. Hölzer, and J. Hamaekers. ConfRank+: Extending Conformer Ranking to Charged Molecules. Journal of Chemical Information and Modeling, 65 (16), 8664-8678, 2025.
Sindu B S and J. Hamaekers. Feature-based prediction of properties of cross-linked epoxy polymers by molecular dynamics and machine learning techniques. Modelling and Simulation in Materials Science and Engineering, 33, 065010, 2025.
C. Hölzer, R. Oerder, S. Grimme, and J. Hamaekers. ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training. Journal of Chemical Information and Modeling, 64 (23), 8909-8925, 2024.
J. Schneider, J. Hamaekers, S. T. Chill, S. Smidstrup, J. Bulin, R. Thesen, A. Blom and K. Stokbro. ATK-ForceField: a new generation molecular dynamics software package. Modelling and Simulation in Materials Science and Engineering, 25, 085007, 2017.
J. Barker, J. Bulin, J. Hamaekers, and S. Mathias. LC-GAP: Localized Coulomb Descriptors for the Gaussian Approximation Potential. In: M. Griebel, A. Schüller, M. Schweitzer (eds). Scientific Computing and Algorithms in Industrial Simulations. Springer, 2017.
J. S. Dolado, M. Griebel, J. Hamaekers, and F. Heber. The nano-branched structure of cementitious calcium-silicate-hydrate gel. Journal of Materials Chemistry, 21:4445-4449, 2010.
A. M. Bittner, F. Heber, and J. Hamaekers. Biomolecules as soft matter surfaces. Surface Science, 603:1922-1925, 2009.
M. Griebel, J. Hamaekers, and F. Heber. A molecular dynamics study on the impact of defects and functionalization on the Young modulus of boron-nitride nanotubes. Computational Materials Science, 45(4):1097-1103, 2009.
H. Manzano, J. Dolado, M. Griebel, and J. Hamaekers. A molecular dynamics study of the aluminosilicate chains structure in Al-rich calcium silicate hydrated (C-S-H) gels. physica status solidi (a) - applications and materials science, 205(6):1324-1329, 2008. Also as INS Preprint No. 0707.
J. S. Dolado, M. Griebel, and J. Hamaekers. A Molecular Dynamic Study of Cementitious Calcium Silicate Hydrate (C–S–H) Gels. Journal of the American Ceramic Society, 90(12):3938-3942, 2007. Also as INS Preprint No. 0701.
M. Griebel and J. Hamaekers. Molecular dynamics simulations of boron-nitride nanotubes embedded in amorphous Si-B-N. Computational Materials Science, 39(3):502-517, 2007. Also as INS Preprint No. 0501.
M. Griebel and J. Hamaekers. Molecular dynamics simulations of the mechanical properties of polyethylene-carbon nanotube composites. In M. Rieth and W. Schommers, editors, Handbook of Theoretical and Computational Nanotechnology, volume 9, chapter 8, pages 409-454. American Scientific Publishers, 2006. Also as INS Preprint No. 0502.
M. Griebel, J. Hamaekers, and R. Wildenhues. Molecular dynamics simulations of the influence of chemical cross-links on the elastic moduli of polymer-carbon nanotube composites. In J. Sanchez, editor, Proceedings 1st Nanoc-Workshop, LABEIN, Bilbao, Spain, 2005. Also as INS Preprint No. 0503.
M. Griebel and J. Hamaekers. Molecular dynamics of mechanical properties of boron-nitride nanotubes embedded in Si-B-N ceramics. In N. M. Ghoniem, editor, Conference Proceedings, Second International Conference on Multiscale Materials Modeling, pages 51-55, Mechanical and Aerospace Engineering Department, University of California Los Angeles, October 11-15 2004.
M. Griebel and J. Hamaekers. Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites. Computer Methods in Applied Mechanics and Engineering, 193(17-20):1773-1788, 2004.
M. Griebel, L. Jager, and A. Voigt. Predicting material parameters for intrinsic point defect diffusion in silicon crystal growth. Solid State Phenomena, 95-96:35-40, 2004.
M. Griebel and J. Hamaekers. Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites. In D. Hui, editor, ICCE-10, pages 213-214, College of Engineering, University of New Orleans, July 20-26 2003. International Community for Composites Engineering.
S. J. V. Frankland, A. Caglar, D. W. Brenner, and M. Griebel. Molecular simulation of the influence of chemical cross-links on the shear strength of carbon nanotube - polymer interfaces. Journal of Physical Chemistry B, 106(12):3046-3048, 2002.
A. Caglar and M. Griebel. On the numerical simulation of Fullerene nanotubes: C100.000.000 and beyond! In R. Esser, P. Grassberger, J. Grotendorst, and M. Lewerenz, editors, Molecular Dynamics on Parallel Computers, NIC, Jülich 8-10 February 1999. World Scientific, 2000.
S. J. V. Frankland, A. Caglar, D. W. Brenner, and M. Griebel. Reinforcement mechanisms in polymer nanotube composites: Simulated non-bonded and cross-linked systems. In Proceedings of the MRS Fall Meeting, 2000.
Books
M. Griebel, S. Knapek, and G. Zumbusch. Numerical Simulation in Molecular Dynamics. Springer, Berlin, Heidelberg, 2007.
M. Griebel, S. Knapek, G. Zumbusch, and A. Caglar. Numerische Simulation in der Moleküldynamik. Numerik, Algorithmen, Parallelisierung, Anwendungen. Springer, Berlin, Heidelberg, 2003.