most citedRevisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to four

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

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2 papers

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★ 2 cited

Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to four

Jiashu Liang, Xintian Feng, Diptarka Hait +1

In this paper, the performance of more than 40 popular or recently developed density functionals is assessed for the calculation of 463 vertical excitation energies against the lar…