YANG, Qin
YANG, Qin
Classe di Scienze
Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2)
2021 Yang, Qin; Mendolicchio, Marco; Barone, Vincenzo; Bloino, Julien
Accurate Spectral Predictions of Medium-to-large Molecular Systems: Balancing Performance and Reliability
2021 Yang, Qin
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy
2022 Yang, Qin; Bloino, Julien
Anharmonic vibrational Raman optical activity of methyloxirane : theory and experiment pushed to the limits
2022 Yang, Qin; Kapitan, J.; Bour, Petr; Bloino, Julien Roland Michel
Combination of Resonance and Non-Resonance Chiral Raman Scattering in a Cobalt(III) Complex
2023 Yang, Qin; Bloino, Julien; Sestakova, Hana; Sebestik, Jaroslav; Kessler, Jiří; Hudecova, Jana; Kapitan, Josef; Bour, Petr
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers
2024 Xu, Ruiqin; Jiang, Zhongming; Yang, Qin; Bloino, Julien; Biczysko, Malgorzata
Interplay of stereo-electronic, vibronic and environmental effects in tuning the chiroptical properties of an Ir(III) cyclometalated N-heterocyclic carbene
2021 Yang, Q.; Fuse, M.; Bloino, J.; Barone, V.
Matrix-isolation and cryosolution-VCD spectra of α-pinene as benchmark for anharmonic vibrational spectra calculations
2023 Kreienborg, Nora M.; Yang, Qin; Pollok, ; Bloino, Julien Roland Michel; Merten, Christian
Modulation of π character upon complexation captured by molecular rotation spectra
2022 Zheng, Yang; Yang, Qin; Herbers, Sven; Cheng, Wanying; Jiang, Zhongming; Wang, Hao; Xu, Xuefang; Bloino, Julien; Gou, Qian
Scaling-up VPT2: a feasible route to include anharmonic correction on large molecules
2024 Fusé, Marco; Mazzeo, Giuseppe; Longhi, Giovanna; Abbate, Sergio; Yang, Qin; Bloino, Julien Roland Michel
Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye
2020 Yang, Q.; Fuse', M.; Bloino, J.