Shin H - Search Results

1

Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction.

Shin H, Gasperich K, Rojas T, Ngo AT, Krogel JT, Benali A. Shin H, et al. J Chem Theory Comput. 2024 Aug 30. doi: 10.1021/acs.jctc.4c00335. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39213586

2

Nature of Interlayer Binding and Stacking of sp-sp² Hybridized Carbon Layers: A Quantum Monte Carlo Study.

Shin H, Kim J, Lee H, Heinonen O, Benali A, Kwon Y. Shin H, et al. J Chem Theory Comput. 2017 Nov 14;13(11):5639-5646. doi: 10.1021/acs.jctc.7b00747. Epub 2017 Oct 9. J Chem Theory Comput. 2017. PMID: 28945968

3

Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set.

Benali A, Shin H, Heinonen O. Benali A, et al. Among authors: shin h. J Chem Phys. 2020 Nov 21;153(19):194113. doi: 10.1063/5.0026275. J Chem Phys. 2020. PMID: 33218249

4

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations.

Dumi A, Upadhyay S, Bernasconi L, Shin H, Benali A, Jordan KD. Dumi A, et al. Among authors: shin h. J Chem Phys. 2022 Apr 14;156(14):144702. doi: 10.1063/5.0085982. J Chem Phys. 2022. PMID: 35428395

5

Hydrogen separation with a graphenylene monolayer: Diffusion Monte Carlo study.

Lee G, Hong I, Ahn J, Shin H, Benali A, Kwon Y. Lee G, et al. Among authors: shin h. J Chem Phys. 2022 Oct 14;157(14):144703. doi: 10.1063/5.0116092. J Chem Phys. 2022. PMID: 36243533

6

DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO₂ and AgNi_1-xCo_xO₂ delafossite.

Shin H, Ganesh P, Kent PRC, Benali A, Bhattacharya A, Lee HN, Heinonen O, Krogel JT. Shin H, et al. Phys Chem Chem Phys. 2024 Feb 22;26(8):6967-6976. doi: 10.1039/d3cp03477a. Phys Chem Chem Phys. 2024. PMID: 38334756

7

Competition between Hückel's Rule and Jahn-Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study.

Hong I, Ahn J, Shin H, Bae H, Lee H, Benali A, Kwon Y. Hong I, et al. Among authors: shin h. J Phys Chem A. 2020 May 7;124(18):3636-3640. doi: 10.1021/acs.jpca.0c02577. Epub 2020 Apr 26. J Phys Chem A. 2020. PMID: 32298116

8

Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo.

Prayogo GI, Shin H, Benali A, Maezono R, Hongo K. Prayogo GI, et al. Among authors: shin h. ACS Omega. 2021 Sep 16;6(38):24630-24636. doi: 10.1021/acsomega.1c03318. eCollection 2021 Sep 28. ACS Omega. 2021. PMID: 34604645 Free PMC article.

9

Adsorption of a single Pt atom on graphene: spin crossing between physisorbed triplet and chemisorbed singlet states.

Ahn J, Hong I, Lee G, Shin H, Benali A, Kwon Y. Ahn J, et al. Among authors: shin h. Phys Chem Chem Phys. 2021 Oct 6;23(38):22147-22154. doi: 10.1039/d1cp02473f. Phys Chem Chem Phys. 2021. PMID: 34580679

10

Metastable Metallic Phase of a Bilayer Blue Phosphorene Induced by Interlayer Bonding and Intralayer Charge Redistributions.

Ahn J, Hong I, Lee G, Shin H, Benali A, Kwon Y. Ahn J, et al. Among authors: shin h. J Phys Chem Lett. 2021 Nov 18;12(45):10981-10986. doi: 10.1021/acs.jpclett.1c03045. Epub 2021 Nov 5. J Phys Chem Lett. 2021. PMID: 34738824

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