236 citations · 538 across the 18 of their papers we have counts for
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Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +3
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource…
Stacking Polymorphism of PtSe: Its Implication to Layer-dependent Metal-insulator Transitions
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +4
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe, a representa…
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Daniel Wines, Jeonghwan Ahn, Anouar Benali +10
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…
Diffusion Monte Carlo Study of the O Adsorption on a Single Layer Graphene
Hyeondeok Shin, Ye Luo, Anouar Benali +1
Diffusion Monte Carlo (DMC) calculations were performed for an accurate description of the nature of the O adsorption on a single layer graphene. We investigated the stable ori…
The Nature of Interlayer Binding and Stacking of - Hybridized Carbon Layers: A Quantum Monte Carlo Study
Hyeondeok Shin, Jeongnim Kim, Hoonkyung Lee +3
-graphyne is a two-dimensional sheet of - hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridize…
High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide
Hyeonhu Bae, Minwoo Park, Byungryul Jang +9
Nano-materials, such as metal-organic frameworks, have been considered to capture CO. However, their application has been limited largely because they exhibit poor selectivity…
Interlayer correlation between two He monolayers adsorbed on both sides of -graphyne
Jeonghwan Ahn, Sungjin Park, Hoonkyung Lee +1
Path-integral Monte Carlo calculations have been performed to study the He adsorption on both sides of a single -graphyne sheet. For investigation of the interlayer correlat…
Commensurate-incommensurate solid transition in the He monolayer on -graphyne
Jeonghwan Ahn, Hoonkyung Lee, Yongkyung Kwon
Path-integral Monte Carlo calculations have been performed to study the He adsorption on -graphyne, a planar network of benzene rings connected by acetylene bonds. Assuming…
Density-Functional Theory and Tight-Binding Studies of the Geometry of Hydrogen Adsorbed on Graphynes
Hunpyo Lee, Jahyun Koo, Massimo Capone +2
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne str…
Cohesion Energetics of Carbon Allotropes : Quantum Monte Carlo Study
Hyeondeok Shin, Sinabro Kang, Jahyun Koo +3
We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including -bonded diamond, -bonded graphene, - hybri…
Mott-insulator to commensurate-solid transition in a 4He layer on α-graphyne: Pseudo-spin symmetry breaking under a particle-induced pseudo-magnetic field
Yongkyung Kwon, Hyeondeok Shin, Hoonkyung Lee
Path-integral Monte Carlo calculations were performed to study the adsorption of He atoms on -graphyne. We find that one He atom can be embedded onto the in-plane center…