Shee J - Search Results

1

Quantum Algorithms for the Variational Optimization of Correlated Electronic States with Stochastic Reconfiguration and the Linear Method.

Motta M, Sung KJ, Shee J. Motta M, et al. Among authors: shee j. J Phys Chem A. 2024 Oct 10;128(40):8762-8776. doi: 10.1021/acs.jpca.4c02847. Epub 2024 Sep 30. J Phys Chem A. 2024. PMID: 39348598

2

Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure.

Motta M, Sung KJ, Whaley KB, Head-Gordon M, Shee J. Motta M, et al. Among authors: shee j. Chem Sci. 2023 Sep 21;14(40):11213-11227. doi: 10.1039/d3sc02516k. eCollection 2023 Oct 18. Chem Sci. 2023. PMID: 37860666 Free PMC article.

3

Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition.

Motta M, Shee J, Zhang S, Chan GK. Motta M, et al. Among authors: shee j. J Chem Theory Comput. 2019 Jun 11;15(6):3510-3521. doi: 10.1021/acs.jctc.8b00996. Epub 2019 May 30. J Chem Theory Comput. 2019. PMID: 31091103

4

Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods.

Hao H, Shee J, Upadhyay S, Ataca C, Jordan KD, Rubenstein BM. Hao H, et al. Among authors: shee j. J Phys Chem Lett. 2018 Nov 1;9(21):6185-6190. doi: 10.1021/acs.jpclett.8b02733. Epub 2018 Oct 15. J Phys Chem Lett. 2018. PMID: 30299101

5

Regularized Second-Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational Cost.

Shee J, Loipersberger M, Rettig A, Lee J, Head-Gordon M. Shee J, et al. J Phys Chem Lett. 2021 Dec 23;12(50):12084-12097. doi: 10.1021/acs.jpclett.1c03468. Epub 2021 Dec 15. J Phys Chem Lett. 2021. PMID: 34910484 Free PMC article.

6

Concerted Electron-Nuclear Motion in Proton-Coupled Electron Transfer-Driven Grotthuss-Type Proton Translocation.

Arsenault EA, Guerra WD, Shee J, Reyes Cruz EA, Yoneda Y, Wadsworth BL, Odella E, Urrutia MN, Kodis G, Moore GF, Head-Gordon M, Moore AL, Moore TA, Fleming GR. Arsenault EA, et al. Among authors: shee j. J Phys Chem Lett. 2022 May 26;13(20):4479-4485. doi: 10.1021/acs.jpclett.2c00585. Epub 2022 May 14. J Phys Chem Lett. 2022. PMID: 35575065 Free PMC article.

7

Solvent Mediated Excited State Proton Transfer in Indigo Carmine.

Roy PP, Shee J, Arsenault EA, Yoneda Y, Feuling K, Head-Gordon M, Fleming GR. Roy PP, et al. Among authors: shee j. J Phys Chem Lett. 2020 May 21;11(10):4156-4162. doi: 10.1021/acs.jpclett.0c00946. Epub 2020 May 8. J Phys Chem Lett. 2020. PMID: 32370505

8

Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC.

Neugebauer H, Vuong HT, Weber JL, Friesner RA, Shee J, Hansen A. Neugebauer H, et al. Among authors: shee j. J Chem Theory Comput. 2023 Sep 26;19(18):6208-6225. doi: 10.1021/acs.jctc.3c00617. Epub 2023 Sep 1. J Chem Theory Comput. 2023. PMID: 37655473

9

On the notion of strong correlation in electronic structure theory.

Ganoe B, Shee J. Ganoe B, et al. Among authors: shee j. Faraday Discuss. 2024 Nov 6;254(0):53-75. doi: 10.1039/d4fd00066h. Faraday Discuss. 2024. PMID: 39072670

10

Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo.

Shee J, Zhang S, Reichman DR, Friesner RA. Shee J, et al. J Chem Theory Comput. 2017 Jun 13;13(6):2667-2680. doi: 10.1021/acs.jctc.7b00224. Epub 2017 May 16. J Chem Theory Comput. 2017. PMID: 28481546

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