Marcus Elstner

Publication Activity (10 Years)

Years Active: 2003-2021
Publications (10 Years): 3

Top Topics

Mathematical Formalism

Molecular Dynamics

Articulated Body

Top Venues

J. Comput. Chem.

Publications

Nils Schieschke, Beatrix M. Bold, Philipp M. Dohmen, Daniel Wehl, Marvin Hoffmann, Andreas Dreuw, Marcus Elstner, Sebastian Höfener
Geometry dependence of excitonic couplings and the consequences for configuration-space sampling. J. Comput. Chem. 42 (20) (2021)
Milena Vujovic, Mioy Huynh, Sebastian Steiner, Pablo García-Fernández, Marcus Elstner, Qiang Cui, Maja Gruden
Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model. J. Comput. Chem. 40 (2) (2019)
Maja Gruden, Ljubica Andjeklovic, Akkarapattiakal Kuriappan Jissy, Stepan Stepanovic, Matija Zlatar, Qiang Cui, Marcus Elstner
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. J. Comput. Chem. 38 (25) (2017)
Hiroshi C. Watanabe, Marcus Elstner, Thomas Steinbrecher
Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics. J. Comput. Chem. 34 (3) (2013)
Marius Wanko, Michael Hoffmann, Thomas Frauenheim, Marcus Elstner
Computational photochemistry of retinal proteins. J. Comput. Aided Mol. Des. 20 (7-8) (2006)
Marcus Elstner, Qiang Cui, Petra Munih, Efthimios Kaxiras, Thomas Frauenheim, Martin Karplus
Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis. J. Comput. Chem. 24 (5) (2003)