most citedHighly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning

1 citations · 2 across the 3 of their papers we have counts for

collaborators

3 papers

physics.chem-ph2023★ 1 cited

Earth Mover's Distance as a metric to evaluate the extent of charge transfer in excitations using discretized real-space densities

Zhe Wang, Jiashu Liang, Martin Head-Gordon

This paper presents a novel theoretical measure, , based on the Earth Mover's Distance, for quantifying the density shift caused by electronic excitations in molecu…

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…