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Sebastian J R Lee
Sebastian J R Lee
caltech.edu üzerinde doğrulanmış e-posta adresine sahip
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
Projection-based wavefunction-in-DFT embedding
SJR Lee, M Welborn, FR Manby, TF Miller III
Accounts of chemical research 52 (5), 1359-1368, 2019
702019
entos: A quantum molecular simulation package
F Manby, T Miller, P Bygrave, F Ding, T Dresselhaus, F Batista-Romero, ...
242019
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
202021
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
172019
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational …
DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ...
The Journal of Chemical Physics 155 (20), 204801, 2021
72021
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
62021
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
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
Combining high-and low-level electronic structure theories for the efficient exploration of potential energy surfaces
SJR Lee
California Institute of Technology, 2021
2021
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