Sebastian J R Lee
Sebastian J R Lee
Verifierad e-postadress på caltech.edu
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Projection-based wavefunction-in-DFT embedding
SJR Lee, M Welborn, FR Manby, TF Miller III
Accounts of chemical research 52 (5), 1359-1368, 2019
422019
entos: A quantum molecular simulation package
FR Manby, TF Miller III, PJ Bygrave, F Ding, T Dresselhaus, ...
182019
Analytical gradients for projection-based wavefunction-in-DFT embedding
SJR Lee, F Ding, FR Manby, TF Miller III
The Journal of Chemical Physics 151 (6), 064112, 2019
82019
Density-based errors in mixed-basis mean-field electronic structure, with implications for embedding and QM/MM methods
SJR Lee, K Miyamoto, F Ding, FR Manby, TF Miller III
Chemical Physics Letters 683, 375-382, 2017
52017
Analytical gradients for molecular-orbital-based machine learning
SJR Lee, T Husch, F Ding, TF Miller III
The Journal of Chemical Physics 154 (12), 124120, 2021
22021
Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states
T Husch, J Sun, L Cheng, SJR Lee, TF Miller III
The Journal of Chemical Physics 154 (6), 064108, 2021
22021
Intermolecular interactions and proton transfer in the hydrogen halide–superoxide anion complexes
SJR Lee, JW Mullinax, HF Schaefer
Physical Chemistry Chemical Physics 18 (8), 6201-6208, 2016
12016
Analytical nuclear gradients for projection-based wavefunction-in-DFT embedding
SJR Lee, F Ding, TF Miller, FR Manby
2019
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Artiklar 1–8