Yongkyung Kwon
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View article: Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom
Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom Open
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study ben…
View article: Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods Open
The field of 2D materials has grown dramatically in the past two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computing applications. These 2D structures, whic…
View article: Stacking polymorphism of PtSe2: its implication to layer-dependent metal-insulator transitions
Stacking polymorphism of PtSe2: its implication to layer-dependent metal-insulator transitions Open
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examine the structural stability and interlayer binding properties of PtSe 2 . Our DMC study reveals that AA and AB-r bilayer stacking modes are nearly …
View article: Epoxy-Based Vitrimers for Sustainable Infrastructure: Emphasizing Recycling and Self-Healing Properties
Epoxy-Based Vitrimers for Sustainable Infrastructure: Emphasizing Recycling and Self-Healing Properties Open
Epoxy-based vitrimers represent a paradigm shift in material science, offering an unprecedented combination of mechanical robustness, environmental sustainability, and reconfigurability. These dynamic polymer systems utilize associative dy…
View article: Stacking Polymorphism of PtSe$_{2}$: Its Implication to Layer-dependent Metal-insulator Transitions
Stacking Polymorphism of PtSe$_{2}$: Its Implication to Layer-dependent Metal-insulator Transitions Open
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong inte…
View article: Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods Open
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These…
View article: Structural Stability of Graphene-Supported Pt Layers: Diffusion Monte Carlo and Density Functional Theory Calculations
Structural Stability of Graphene-Supported Pt Layers: Diffusion Monte Carlo and Density Functional Theory Calculations Open
In this study, we used a combination of diffusion Monte Carlo and density functional theory calculations to investigate the stability and interlayer binding of various layered structures of Pt atoms adsorbed on graphene. Our findings show …
View article: Hydrogen separation with a graphenylene monolayer: Diffusion Monte Carlo study
Hydrogen separation with a graphenylene monolayer: Diffusion Monte Carlo study Open
We performed fixed-node diffusion Monte Carlo (DMC) calculations to investigate structural and energetic properties of graphenylene (GPNL), a two-dimensional network of sp2-bonded carbon atoms with large near-circular pores, and its H2 sep…
View article: Metastable Metallic Phase of a Bilayer Blue Phosphorene Induced by Interlayer Bonding and Intralayer Charge Redistributions
Metastable Metallic Phase of a Bilayer Blue Phosphorene Induced by Interlayer Bonding and Intralayer Charge Redistributions Open
We have carried out diffusion Monte Carlo calculations for an A1B-1-stacked bilayer blue phosphorene to find that it undergoes a semiconductor-metal transition as the interlayer distance decreases. While the most stab…
View article: Adsorption of a single Pt atom on graphene: spin crossing between physisorbed triplet and chemisorbed singlet states
Adsorption of a single Pt atom on graphene: spin crossing between physisorbed triplet and chemisorbed singlet states Open
Diffusion Monte Carlo calculations show that a triplet-to-singlet spin crossing takes place in a Pt atom adsorbed on graphene.
View article: Competition between Hückel’s Rule and Jahn–Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study
Competition between Hückel’s Rule and Jahn–Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study Open
Structural properties and energetics of carbon rings are studied with the diffusion Monte Carlo (DMC) method. Our DMC-based geometry optimization reveals that both polyynic C4n and cumulenic C4n + 2 ring…
View article: Diffusion Monte Carlo study of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> adsorption on single layer graphene
Diffusion Monte Carlo study of adsorption on single layer graphene Open
Diffusion Monte Carlo (DMC) calculations were performed for an accurate description of the nature of the O2 adsorption on single layer graphene. We investigated the stable orientation of O2 at a specific adsorption site as well as its equi…
View article: Control of CO<sub>2</sub> Capture Process on Transition-Metal-Porphyrin-like Graphene with Mechanical Strain
Control of CO<sub>2</sub> Capture Process on Transition-Metal-Porphyrin-like Graphene with Mechanical Strain Open
Nanomaterials, such as zeolites and metal-organic frameworks, have been studied for CO2 capture and sequestration. However, this application of nanomaterials has been limited largely due to their poor selectivity for flue gases …
View article: Phase stability and interlayer interaction of blue phosphorene
Phase stability and interlayer interaction of blue phosphorene Open
In this work, we study the interlayer interactions between sheets of blue phosphorus with quantum Monte Carlo (QMC) methods. Here, we find that as previously observed in black phosphorus, interlayer binding of blue phosphorus cannot be des…
View article: Spatial distribution of superfluidity and superfluid distillation of Bose liquids
Spatial distribution of superfluidity and superfluid distillation of Bose liquids Open
Under the assumption of two fluid kinematics of a nonrelativistic Bose liquid\nin the presence of a local velocity field $v(x)$, local Galilei transformations\nare used to derive formulas for the spatial distribution of superfluidity. The\…
View article: Nature of Interlayer Binding and Stacking of sp–sp<sup>2</sup> Hybridized Carbon Layers: A Quantum Monte Carlo Study
Nature of Interlayer Binding and Stacking of sp–sp<sup>2</sup> Hybridized Carbon Layers: A Quantum Monte Carlo Study Open
α-graphyne is a two-dimensional sheet of sp-sp2 hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that is different…
View article: Correction: Corrigendum: High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide
Correction: Corrigendum: High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide Open
View article: The Nature of Interlayer Binding and Stacking of $sp$-$sp^{2}$ Hybridized Carbon Layers: A Quantum Monte Carlo Study
The Nature of Interlayer Binding and Stacking of $sp$-$sp^{2}$ Hybridized Carbon Layers: A Quantum Monte Carlo Study Open
$α$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that is di…
View article: Path integral Monte Carlo simulation of global and local superfluidity in liquid<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mmultiscripts><mml:mi mathvariant="normal">He</mml:mi><mml:mprescripts/><mml:none/><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:mmultiscripts></mml:mrow></mml:math>reservoirs separated by nanoscale apertures
Path integral Monte Carlo simulation of global and local superfluidity in liquidreservoirs separated by nanoscale apertures Open
We present a path integral Monte Carlo study of the global superfluid\nfraction and local superfluid density in cylindrically-symmetric reservoirs of\nliquid $^{4}$He separated by nanoaperture arrays. The superfluid response to\nboth trans…
View article: High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide
High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide Open
View article: High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide
High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide Open
Nano-materials, such as metal-organic frameworks, have been considered to capture CO$_2$. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures…
View article: Interlayer correlation between two $^4$He monolayers adsorbed on both sides of $\alpha$-graphyne
Interlayer correlation between two $^4$He monolayers adsorbed on both sides of $\alpha$-graphyne Open
Path-integral Monte Carlo calculations have been performed to study the $^4$He adsorption on both sides of a single $\alpha$-graphyne sheet. For investigation of the interlayer correlation between the upper and the lower monolayer of $^4$H…
View article: Interlayer correlation between two $^4$He monolayers adsorbed on both sides of $α$-graphyne
Interlayer correlation between two $^4$He monolayers adsorbed on both sides of $α$-graphyne Open
Path-integral Monte Carlo calculations have been performed to study the $^4$He adsorption on both sides of a single $α$-graphyne sheet. For investigation of the interlayer correlation between the upper and the lower monolayer of $^4$He ada…