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sebastian erfurt
(17 results)?
Efficient and automated quantum chemical calculation of rovibrational nonresonant Raman spectra.
J Chem Phys. 2022 Mar 28;156(12):124102. doi: 10.1063/5.0087359.
J Chem Phys. 2022.
PMID: 35364896
High-Level Rovibrational Calculations on Ketenimine.
Tschöpe M, Schröder B, Erfort S, Rauhut G.
Tschöpe M, et al. Among authors: erfort s.
Front Chem. 2021 Jan 6;8:623641. doi: 10.3389/fchem.2020.623641. eCollection 2020.
Front Chem. 2021.
PMID: 33585403
Free PMC article.
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Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules.
Erfort S, Tschöpe M, Rauhut G.
Erfort S, et al.
J Chem Phys. 2020 Jun 28;152(24):244104. doi: 10.1063/5.0011832.
J Chem Phys. 2020.
PMID: 32610970
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Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis-trans isomerization of HOPO.
Erfort S, Tschöpe M, Rauhut G, Zeng X, Tew DP.
Erfort S, et al.
J Chem Phys. 2020 May 7;152(17):174306. doi: 10.1063/5.0005497.
J Chem Phys. 2020.
PMID: 32384829
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