Supporting Information for "Improved Ab Initio Molecular Dynamics–Based Vibrational Spectroscopy for Indirect Hard Modeling for Bulk-Phase Vibrational Spectroscopy using Vibrational Scaling and Sampling Diagnostics"

Zenodo (CERN European Organization for Nuclear Research)

Abstract

This supporting information accompanies the manuscript ”Improved Ab Initio Molecular Dynamics–Based Vibrational Spectroscopy for Indirect HardModeling for Bulk-Phase Vibrational Spectroscopy using Vibrational Scaling and Sampling Diagnostics.” It provides all the input files used as well as output files and trajectories generated for this work.

Authors 7

1. Akshdeep Singh Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

2. Marvin Kasterke Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

3. Mansi Aliveli
4. Joern Viell Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

5. Thorsten Brands
6. Hans-Jürgen Koß Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

7. K. Leonhard Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University