1 citations · 1 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2026
Efficient, precise DFT calculations of NMR shieldings: Revisiting the finite field approach
Xiao Liu, Kaushik D. Nanda, Jiashu Liang +1
Absolute nuclear magnetic shielding constants and relative chemical shifts are second-derivative response properties that underpin the interpretation of Nuclear Magnetic Resonance…
physics.chem-ph2023★ 1 cited
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning
Jie Li, Jiashu Liang, Zhe Wang +5
Theoretical predictions of NMR chemical shifts from first-principles can greatly facilitate experimental interpretation and structure identification. However, accurate prediction o…
physics.chem-ph2022
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets
Jiashu Liang, Zhe Wang, Jie Li +5
This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small an…