- How to Cite TRAVIS -
If your work contains results obtained from TRAVIS, please cite the following article:
If you used one of the following features of TRAVIS, please also cite:
Calculating IR / Raman / power spectra from molecular dynamics:
Calculating VCD spectra from molecular dynamics:
- M. Thomas, M. Brehm, R. Fligg, P. Voehringer, B. Kirchner: "Computing vibrational spectra from ab initio molecular dynamics", Phys. Chem. Chem. Phys. 2013, 15, pp 6608-6622.
- M. Thomas, M. Brehm, B. Kirchner: "Voronoi dipole moments for the simulation of bulk phase vibrational spectra", Phys. Chem. Chem. Phys. 2015, 17, pp 3207-3213.
Normal mode analysis of power spectra from molecular dynamics:
- M. Thomas, M. Brehm, O. Holloczki, Z. Kelemen, L. Nyulaszi, T. Pasinszki, B. Kirchner: "Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures", J. Chem. Phys., 2014, 141, 024510.
Voronoi-based domain analysis:
Structure factor calculation from molecular dynamics:
- O. Holloczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner: "Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-fluorinated Aprotic Ionic-Liquid Mixtures", ChemPhysChem 2015, 16, pp 3325-3333.