Dr. Qin Yang, Dr.
+420 220 183 529
Nejnovější publikace
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: Early View
Scaling-up VPT2: A feasible route to include anharmonic correction on large molecules
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 311: 123969 (2024)
Combination of resonance and non-resonance chiral Raman scattering in a cobalt(III) complex
Angewandte Chemie International Edition 62 (45): e202312521 (2023)
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy
Journal of Physical Chemistry A 126 (49): 9276–9302 (2022)