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POSTER
01. Designing FePt-Fe3Pt hard-soft magnetic composite materials from ab initio calculations
(Bheema Lingam Chittari)
02. Unraveling the Atomistic Sodiation Mechanism of Black Phosphorus for Sodium Ion Batteries by First-Principles Calculations
(Hembram)
03. Study on the atomic bonding property and electronic characteristic of amorphous GeO2
(Kai Liu)
04. First-Principles Study of Anisotropic Thermal Transport Through Graphene/h-BN Nanoribbon Interface
(Muhammad Ejaz Khan)
05. First Principle Calculation for VO2 Superlattice and Evidence of Pseudogap at Insulator-to-Metal Interface
(Samad Razzaq)
06. Selective and Regenerative CO2 Capture through Dipole Interaction of Polarizable Carbon Nitride Edges
(Viet-Duc Le)
07. Influence of Wavefunction Updates in GW Calculations on Titanites
(Gijae Kang)
08. Anomalous Water Behaviors on Hexagonal Boron Nitride
(Seung-Hun Kang)
09. Vacuum level alignment between organic semiconductors from quasiparticle calculation
(Youngho Kang)
10. Exploring the thermal stabilities of ultrathin alumina coated LiNiO2 cathode: a first principles computation
(Joonhee Kang)
11. Unusual Behavior of Total Lateral Stiffness for Epitaxial Graphene on Silicon Carbide Substrate
(Jae-Hyeong Ko)
12. Origin of hydrogen evolution on transition metal dicalcogenide materials
(Kyeyeop Kim)
13. Parallel and Vertical Adsorption of Pyrimidine and Pyridine on Si(5512)
(Gyu Heong Kim)
14. The effect of Al impurities on the effective work function at metal/HfO2 interface
(Geun-Myeong Kim)
15. Nucleation Process of Calcium Phosphate Nanoclusters: A First-Principles Study
(Na-Young Kim)
16. Equivalence of electronic and mechanical stresses in structural phase stabilization: A case study of indium wires on Si(111)
(Sun-Woo Kim)
17. A new scheme for designing functional materials based on conformational space annealing algorithm
(Sunghyun Kim)
18. Temperature Evolution of Crystalline Electric Field States in Heavy Fermion Compound Ce2IrIn8
(Jae Nyeong Kim)
19. First-Principles Study on Structural Phase Transition of Phase Change Material Ge2Sb2Te5
(Cheol-Woon Kim)
20. Reaction Pathway of Steam Methane Reforming on Ni3M(111) (M = Rh, Ru) Surface: A DFT study
(Hanmi Kim)
21. Formation of Ag-related defects in Ag-doped PbTe thermoelectrics
(Byungki Ryu)
22. Electronic doping effect of adclusters on single-lyaer MoS2
(Junga Ryou)
23. Theory of thermal emission from graphene in the visible range
(Ji Hoon Ryoo)
24. Thermal conductivity and thermoelectric property of MoS2
(Minkyu Park)
25. Bi2AO5 (A = Si, Ge) 물질에서의 강유전상에 관한 제일원리계산
(박창희)
26. Estimation of the effective on-site Coulomb interaction parameter U by mapping atomic self-interaction correction onto GGA+U for molecules
(Jae-Hyeon Parq)
27. Effects of the polytypism on the electronic, phononic band structures of ultrathin MoS2
(Jaehong Park)
28. Phase Transition Characteristics of GeTe, a Phase Change Material
(Hanjin Park)
29. Toward Development of Novel Liquid-Phase Hydrogen Storage Materials using Reactive Molecular Dynamics Simulation
(SungJin Pai)
30. Large Spin-orbit coupling and Magnetocrstalline Anisotropy in the IKangseop Yunsulating Antiferromagnetic eg1 System
(Young-Joon Song)
31. Ab initio study on the structural and electronic properties of graphitic carbon nitride sheet and nanotubes
(Hosin Song)
32. A theoretical investigation on the amorphous interface between InGaZnO4 and SiO2
(Hochul Song)
33. Carbon Dioxide Conversion into Methane on Copper-based Catalysts from First Principles
(Dong Yun Shin)
34. The stable magnetic phase and band structure of the Gd doped topological insulator, Bi2-xGdxTe3
(Eun-Ha Shin)
35. Dynamical mean field study on doping effects in (LaxSr1-x)2RhO4
(Kyo-Hoon Ahn)
36. Surface structure and surface energies of InAs
(In Won Yeu)
37. New silicon allotropes with direct band gaps
(Young Jun Oh)
38. First-principles Study on Atomic Surface Passivation of Polar (111) Facets in InP Colloidal Quantum Dots
(Dongsuk Yoo)
39. A comparative study of van der Waals density functional with various exchange functionals on organic semiconductor crystals
(Dongsun Yoo)
40. A Multi-scale Simulation on Solid-Electrolyte Interface Formation on Silicon Anodes for Li-ion Batteries
(Kangseop Yun)
41. Defect State Inversion in High-angle Grain Boundaries of GaN
(Sangmoon Yoon)
42. Theoretical study for ion current modulation by the gate embedded nanopore
(Yong Youn)
43. Development of a method to find the most stable spin configuration
(Kyuhyun Lee)
44. Alkali-metal-decorate graphyne as oxygen-tolerant hydrogen storage media: A first-principles study
(Sang-Hoon Lee)
45. Graphene as a Flexible Template Controlling Magnetic Interaction between Metal Atoms
(Sungwoo Lee)
46. Computational Study on Thermoelectric Properties of Phosphorene and Phosphoene Oxide
(Seungjun Lee)
47. First-principle Study on structural and Electronic Properties of Acetylsalicylic Acid adsorbed on Carbon and Carbon Nitride(C3N4) Nanotubes
(Yongju Lee)
48. First-Principles study on Intrinsic Seebeck Coefficient for Semiconducting Carbon Nanotubes
(Jounghee Lee)
49. High-throughput calculations of doping properties in ZnO
(Joohee Lee)
50. New novel high-k candidates from ab initio high-throughput screening
(Kanghoon Yim)
51. Mechanisms of Enhanced Sulfur Tolerance on Samarium (Sm)-doped Cerium Oxide (CeO2) from First Principles
(Dong-Hee Lim)
52. Roles of C-C dumbbell in the superconducting rare-earth sesquicarbide
(Myung-Chul Jung)
53. Visible Light Photon Absorption of Titanate Nanosheets by First Principles Calculation
(Bongwook Chung)
54. Multi-scale calculation of the Hofstadter Butterfly arising in the density of states of graphene on hexagonal boron nitride
(Jeil Jung)
55. Lithiation Behaviors of Oxidized Silicon Nanowires: A Reactive Molecular Dynamics Simulation Study
(Hyun Jung)
56. Surface termination and thickness effect on magnetic properties of FeRh(001) thin films
(Soyoung Jekal)
57. The First-Principles approach to the interplay of Ligand Effect and Strain Effect in Enhanced Dehydrogenation of HCOOH on the Bimetallic Pd-M Catalyst
(Jinwon Cho)
58. Bandgap opening in monolayer MoTe2 with distorted octahedral phase
(Duk-Hyun Choe)
59. Abnormal Thermal Expansion Behaviors in T-Carbon Material
(Ho-Sik Choi)
60. Tunable N-site and its impact on photocatalytic activity of W-N codoped anatase TiO2
(Heechae Choi)
61. Theoretical Study on Control of Valley Degeneracy in MoS2 by Layer Thickness and Electric Field and Its Effect on Thermoelectric Properties
(Jisook Hong)
62. Effects of defect association on the electronic structures in N-doped SnO2
(Hee-Soo Hwang)
63. Achieving robust n-type nitrogen-doped graphene via a binary-doping
(Hyo Seok Kim)
64. Conductance recovery and spin-polarized currents in B-N-complex edge doped graphene nanoribbons
(Han Seul Kim)