- How to Cite TRAVIS -

If your work contains results obtained from TRAVIS, please cite the following two articles:

M. Brehm, M. Thomas, S. Gehrke, B. Kirchner: “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation”, J. Chem. Phys. 2020, 152 (16), 164105.
M. Brehm and B. Kirchner: “TRAVIS - A free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories”, J. Chem. Inf. Model. 2011, 51 (8), pp 2007-2023.

If you used one of the following features of TRAVIS, please also cite:

Calculating IR / Raman / power spectra from molecular dynamics:

Calculating ROA spectra from molecular dynamics:

M. Brehm, M. Thomas: "Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations", J. Phys. Chem. Lett., 2017, 8 (14), pp 3409-3414.

Calculating VCD spectra and magnetic dipole moments from molecular dynamics:

M. Thomas, B. Kirchner: "Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab Initio Molecular Dynamics", J. Phys. Chem. Lett., 2016, 7, pp 509-513.

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:

M. Brehm, H. Weber, M. Thomas, O. Holloczki, B. Kirchner: "Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids", ChemPhysChem 2015, 16, pp 3271-3277.

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.