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Manuel J. Schuler
Manuel J. Schuler
University of Innsbruck
Chemistry
Anharmonicity
Computational chemistry
Molecular vibration
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4
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32
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The coupling of localised, vibrational modes – Probing OH-bands of organic molecules via a two dimensional Numerov approach
2020
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Manuel J. Schuler
Raphael Henn
Christian G. Kirchler
Inge Schlapp-Hackl
Christian W. Huck
Thomas S. Hofer
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Solvation effects on wavenumbers and absorption intensities of the OH-stretch vibration in phenolic compounds - electrical- and mechanical anharmonicity via a combined DFT/Numerov approach.
2020
Physical Chemistry Chemical Physics
Manuel J. Schuler
Thomas S. Hofer
Yusuke Morisawa
Yoshisuke Futami
Christian W. Huck
Yukihiro Ozaki
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Cu2+ in liquid ammonia-The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics.
2020
Journal of Computational Chemistry
Wahyu Dita Saputri
Harno Dwi Pranowo
Manuel J. Schuler
Thomas S. Hofer
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Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups - ad hoc construction of localised modes and the influence of structural solute-solvent motifs.
2017
Physical Chemistry Chemical Physics
Manuel J. Schuler
Thomas S. Hofer
Christian W. Huck
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Citations (22)
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