Lee HM - Search Results

1

The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF(HBN) development.

Han SS, Kang JK, Lee HM, van Duin AC, Goddard WA 3rd. Han SS, et al. Among authors: lee hm. J Chem Phys. 2005 Sep 15;123(11):114703. doi: 10.1063/1.1999628. J Chem Phys. 2005. PMID: 16392579

2

Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption.

Han SS, Kang JK, Lee HM, van Duin AC, Goddard WA 3rd. Han SS, et al. Among authors: lee hm. J Chem Phys. 2005 Sep 15;123(11):114704. doi: 10.1063/1.1999629. J Chem Phys. 2005. PMID: 16392580

3

Optimization and application of lithium parameters for the reactive force field, ReaxFF.

Han SS, van Duin AC, Goddard WA 3rd, Lee HM. Han SS, et al. Among authors: lee hm. J Phys Chem A. 2005 May 26;109(20):4575-82. doi: 10.1021/jp051450m. J Phys Chem A. 2005. PMID: 16833794

4

New algorithm in the basin hopping Monte Carlo to find the global minimum structure of unary and binary metallic nanoclusters.

Kim HG, Choi SK, Lee HM. Kim HG, et al. Among authors: lee hm. J Chem Phys. 2008 Apr 14;128(14):144702. doi: 10.1063/1.2900644. J Chem Phys. 2008. PMID: 18412466

5

Molecular dynamics simulations of the diffusion and rotation of Pt nanoclusters supported on graphite.

Ryu JH, Seo DH, Kim DH, Lee HM. Ryu JH, et al. Among authors: lee hm. Phys Chem Chem Phys. 2009 Jan 21;11(3):503-7. doi: 10.1039/b813689k. Epub 2008 Nov 6. Phys Chem Chem Phys. 2009. PMID: 19283267

6

Ligand-induced structural evolution of Pt55 nanoparticles: amine versus thiol.

Ryu JH, Han SS, Kim DH, Henkelman G, Lee HM. Ryu JH, et al. Among authors: lee hm. ACS Nano. 2011 Nov 22;5(11):8515-22. doi: 10.1021/nn202757r. Epub 2011 Oct 5. ACS Nano. 2011. PMID: 21962127

7

Adsorption, dissociation, penetration, and diffusion of N2 on and in bcc Fe: first-principles calculations.

Yeo SC, Han SS, Lee HM. Yeo SC, et al. Among authors: lee hm. Phys Chem Chem Phys. 2013 Apr 14;15(14):5186-92. doi: 10.1039/c3cp44367a. Phys Chem Chem Phys. 2013. PMID: 23455435

8

Theoretical study of the ammonia nitridation rate on an Fe (100) surface: a combined density functional theory and kinetic Monte Carlo study.

Yeo SC, Lo YC, Li J, Lee HM. Yeo SC, et al. Among authors: lee hm. J Chem Phys. 2014 Oct 7;141(13):134108. doi: 10.1063/1.4896610. J Chem Phys. 2014. PMID: 25296785

9

Polarizable Charge Equilibration Model for Transition-Metal Elements.

Kwon S, Naserifar S, Lee HM, Goddard WA 3rd. Kwon S, et al. Among authors: lee hm. J Phys Chem A. 2018 Dec 6;122(48):9350-9358. doi: 10.1021/acs.jpca.8b07290. Epub 2018 Nov 19. J Phys Chem A. 2018. PMID: 30412403

10

Accelerated mapping of electronic density of states patterns of metallic nanoparticles via machine-learning.

Bang K, Yeo BC, Kim D, Han SS, Lee HM. Bang K, et al. Among authors: lee hm. Sci Rep. 2021 Jun 2;11(1):11604. doi: 10.1038/s41598-021-91068-8. Sci Rep. 2021. PMID: 34078997 Free PMC article.

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