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20222026
most citedAnalytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

15 citations · 22 across the 11 of their papers we have counts for

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Showing 2023Show all

2 papers · 1 filter

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…