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) 2026 Open access

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Authors: Raja Ahmed, Akshdeep Singh, Marvin Kasterke, Mansi Aliveli, Joern Viell, Thorsten Brands, Hans-Jürgen Koß, Kai O. Leonhard
DOI: 10.5281/zenodo.18788296
Cited by: 0

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.

Fields of Study & Subjects

Spectroscopy and Quantum Chemical Studies Spectroscopy and Chemometric Analyses Advanced Chemical Physics Studies

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
26 February 2026
Language
EN