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0585553 - ÚOCHB 2025 RIV US eng J - Journal Article
Xu, R. - Jiang, Z. - Yang, Qin - Bloino, J. - Biczysko, M.
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers.
Journal of Computational Chemistry. (2024). ISSN 0192-8651. E-ISSN 1096-987X
Institutional support: RVO:61388963
Keywords : benchmark * biomolecules * database * DFT * vibrational spectroscopy * VPT2
Impact factor: 3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1002/jcc.27377
Permanent Link: https://hdl.handle.net/11104/0353261