ASIAN-26

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Showing 198 of 198 posters
No. Session Title Presenter Affiliation
1 Day 1 Tunable In-Plane Anomalous Hall and Magneto-Optical Kerr Effect via Stacking Engineering in 2D Magnets Li Huang Southern University of Science and Technology
2 Day 2 First-Principles Investigation of Defects in VSe2 Hsuan Yu Kuan National Taiwan University
3 Day 1 Coupled Bogoliubov Equations of Electrons and Phonons Chung-Yu Wang Academia Sinica
4 Day 2 Analysis of cRPA Methods for Calculating Hubbard U Parameters: A Comparative Study Indukuru Ramesh Reddy Kyungpook National University
5 Day 1 Development of an Ab Initio Method for Non-coplanar Spin Texture and Topological Hall effect Hsiao-Yi Chen Tohoku University
6 Day 2 Computational Discovery of Altermagnet CrO with Chiral Structural Features Jieun Kim Chungnam National University
7 Day 1 Study on distinct charge density wave phases of LiVX2 (X = S, Se) within density functional theory Jae Min Han Chungnam National University
8 Day 2 Analysis of Oxygen Vacancy Migration in 3d Transition-Metal Oxides via Modified Bond Valence Theory Inseo Kim Inha university
9 Day 1 Identification of the shift current photovoltaic materials based on materials database: first-principles study Jae Seong Lee Soongsil University
10 Day 2 Estimation of bcc-hcp Structural Phase Transition Temperatures from First Principles Kota Hashimoto Institute of Science Tokyo
11 Day 1 First-Principles Study of Magnon in Altermagnet: Hexagonal FeS Koki Kobayashi Mie University
12 Day 2 First-principles calculations of XMCD/XMLD: A case study for Fe/MgO, D022-Mn3Ga and altermagnet RuO2 Rikuto Takai Mie University
13 Day 1 Atomic Force Microscopy Imaging Simulation by Regional Chemical Potential Analysis with Distance Dependency Masahiro Fukuda The University of Tokyo
14 Day 2 Flat Midgap States at Domain-wall Interfaces of 3D Stiefel–Whitney Insulators Hongsik Shin Sungkyunkwan University
15 Day 1 Finite-temperature Density-functional Theory incorporating Three Types of Fluctuations Go Tsuihiji Metro, inc.
16 Day 2 Direct determination of layer anomalous Hall conductivity using hybrid Wannier functions Naoya Yamaguchi Kanazawa University
17 Day 1 First-Principles Calculation of Magnetization-Field Curves in L10-FePt Alloy Ryoya Hiramatsu National Institute of Advanced Industrial Science and Technology (AIST)
18 Day 2 Intrinsic Breakdown Strength: Theoretical Derivation and First-Principles Calculations Shixu Liu Fudan University
19 Day 1 First-Principles Methods for Calculating Generalized Stacking Fault Energies in BCC Metals Kazuhiko Ema Kumamoto University
20 Day 2 Diffusion Monte Carlo study on the photodetachment in Al13- anions and photoionization in Al13 neutrals Meliton Chiong III The University of Osaka
21 Day 1 First-Principle Study of Topological Index in Finite System Jingwen Yang Kanazawa University
22 Day 2 First-principles Calculation for Phonon dispersions of Polar Materials based on Self-screened Perturbations Yoshihide Yoshimoto The University of Tokyo
23 Day 1 Reproducing Magnetization Easy-Axes in RE2Fe14B by First-Principles Calculations Haruki Okumura National Institute of Advanced Industrial Science and Technology (AIST)
24 Day 2 X-ray absorption spectroscopy calculation with the DFT-ΔSCF method Seokkyu An The University of Tokyo
25 Day 1 Current-Induced Transverse Spin and Orbital Magnetic Polarizations at Co/5d Heavy-Metal Interfaces Tomoki Ishihara Mie University
26 Day 2 Structural Analysis of SiO2 glass model using dimensionality reduction method Atsushi Tanaka Nippon Electric Glass Co., Ltd
27 Day 1 First-principles Calculation of Orbital Magnetization Using the Gauge-covariant Derivatives Shota Sasajima Kanazawa University
28 Day 2 Analytic Berry Connection (ABC) formula Taisuke Ozaki The Univ. of Tokyo
29 Day 1 First-principles analysis of nonlinear optical response in silicon semiconducting nanostructures Mitsuharu Uemoto Kobe University
30 Day 2 Surface structure search for variable two-dimensional superlattice and composition Fumiaki Kuroda National Institute of Advanced Industrial Science and Technology (AIST)
31 Day 1 Exploration of Anti-Perovskite-Type Solid Electrolytes by Combined High-Throughput DFT Calculations and Multi-Objective Bayesian Optimization Scheme Randy Jalem National Institute for Materials Science (NIMS)
32 Day 2 First-Principles Inverse Magnetic Materials Design by Automatic Differentiation Kohei Ishii The University of Tokyo
33 Day 1 Exploration of High-Pressure Phases of Yttrium via a Data Assimilation Approach Yuuki Kubo The University of Tokyo
34 Day 2 First ionization potentials from a first-principles self-interaction-corrected GWΓmethod Tamao Isago Shizuoka University
35 Day 1 Effects of Plasmon-Pole Models in Dyson’s and Bethe-Salpeter Equations Yukitosameera Karunarathna Shizuoka University
36 Day 2 Time-Dependent GW Molecular Dynamics: A New Possible Paradigm for Accurately Traversing The Excited-State Dynamical Landscape Aaditya Manjanath National Institute for Materials Science (NIMS)
37 Day 1 Multiplet Excitations of Transition Metal Luminescent Centers via the Quasiparticle Self-Consistent GW Method Harutaka Saito The University of Osaka
38 Day 2 Benchmarking Superconducting Transition Temperature through Fully Ab Initio Eliashberg Method Alwan Abdillah Darussalam Tohoku University
39 Day 1 A Computationally Efficient Nonlocal Descriptor for Machine-Learning Exchange-Correlation Functionals Ryo Nagai Preferred Networks, Inc.
40 Day 2 Machine Learning Empirical Pseudopotentials for Total Energy and Electronic Energy Bands Sungmo Kang Korea Institute for Advanced Study
41 Day 1 The High-Value Thermoelectric Properties of Ruby-Silver Ores Ag3XS3 (X = As, Sb): A Combined Density Functional Theory and Machine Learning Approach Alfredo Ranes Coro III National Sun Yat-sen University
42 Day 2 Dynamically Training Machine Learning Based Force Fields for Strongly Anharmonic Materials Martin Callsen Academia Sinica
43 Day 1 Accurate Screening of Functional Materials with Machine-Learning Potential and Transfer-Learned Regressions: Heusler Alloy Benchmark Enda Xiao National Institute for Materials Science (NIMS)
44 Day 2 Application of Machine Learning Potential to Design of Intermetallic Catalysts: Zn-doped PtCo Jae Hyun Ryu Seoul National University
45 Day 1 From atomic energy decomposition as a gauge to a theory of ionic thermoelectricity Byeoksong Lee Daegu Gyeongbuk Institute of Science and Technology (DGIST)
46 Day 2 Development of Global Atomic Structure Descriptor Hyunwook Ha Daegu Gyeongbuk Institute of Science and Technology (DGIST)
47 Day 1 Employing Machine Learning Molecular Dynamics to Probe Diamond Tool Degradation in Iron Cutting Bao-Anh Nguyen-Trinh The University of Osaka
48 Day 2 Understanding Cu/amorphous-TaxN Interfaces with Machine Learning Interatomic Potentials: Stoichiometry and Interface Construction Effects Jaehoon Kim Seoul National University
49 Day 1 r2SCAN level universal neural network potential for diverse systems Chikashi Shinagawa Preferred Networks, Inc.
50 Day 2 Efficient Machine Learning Force Fields Building for Structural Relaxation of Magic-Angle Twisted Bilayer Graphene Shigetomo Yanase Kanazawa University
51 Day 1 An efficient forgetting-aware fine-tuning framework for pretrained universal machine learning interatomic potentials Jiho Lee Seoul National University
52 Day 2 Modeling water-triggered degradation pathways in Organotin materials using Deep Potential Molecular Dynamics Seungtae Kim Seoul National University
53 Day 1 Neural Network-Driven Molecular Insights into Alkaline Wet Etching of GaN: Toward Atomistic Precision in Nanostructure Fabrication Purun-hanul Kim Seoul National University
54 Day 2 Anomalous Water Penetration of Al3+ Dissolution Jihoon You Seoul National University
55 Day 1 Non-Equilibrium Molecular Dynamics of Li-Ion Conduction in Li10GeP2S12 with Equivariant Neural Network Models of Interatomic Potentials and Born Effective Charge Tensors Saori Minami Toyota Central R&D Labs., Inc.
56 Day 2 Long-range-corrected Deep Potential Molecular Dynamics for Acid Dissociation in Water Rizka Nur Fadilla The University of Osaka
57 Day 1 Machine Learning Potential for Predicting Thermal Transport in Defective AlN Ying Dou Institute of Science Tokyo
58 Day 2 Simulating Electrochemical Interfaces under Bias Voltage Using an Ionic Charge Imbalance Method with a Universal Interatomic Machine Learning Potential Taisuke Hasegawa Matlantis corporation
59 Day 1 Modelling Nuclear Quantum Effects in Sub- and Supercritical Water Bo Thomsen Japan Atomic Energy Agency
60 Day 2 Stability of Intermetallic Phases from Universal Machine Learning Potential Wenhao Zhang National Institute for Materials Science (NIMS)
61 Day 1 Crystal Structure Prediction with a Universal Machine Learning Interatomic Potential PFP and Efficient Search Algorithm for the Entire Convex Hull Yuta Aoki Matlantis Corporation
62 Day 2 Robust and Transferable Thermal Expansion Calculation with Refined Approximations and Universal Machine Learning Interatomic Potentials Yujin Will Kang Seoul National University
63 Day 1 Reducing Numerical Precision Requirements in Electronic Structure Calculations William Dawson RIKEN
64 Day 2 Advanced Automation of Crystal Structure Prediction using AiiDA Reo Morii Nagaoka University of Technology
65 Day 1 Spin-Cluster Expansion and its Application to Evaluating the Dzyaloshinskii-Moriya Interaction Tomonori Tanaka Institute of Science Tokyo
66 Day 2 Non-equilibrium Stochastic modeling and Molecular Dynamics Toward Ion Jamology Yasunobu Ando Institute of Science Tokyo
67 Day 1 Probing Photoluminescence of WSe2/AuNP Plasmonic Hybrid Nanostructures using FDTD simulation Hido Woo Seoul National University
68 Day 2 Prediction of accurate enough k-point samplings using machine learning Donggeon Lee Sungkyunkwan University
69 Day 1 Effect of Pressure on Silica Studied with Locally Averaged Atomic Fingerprints and Unsupervised Learning Anh Khoa Augustin Lu The University of Tokyo
70 Day 2 Machine Learning Model of Dipole Moments in Liquids Considering Long-Range Interaction Yutaro Okamoto The University of Tokyo
71 Day 1 Filling-Enforced Obstructed Atomic Insulators in Three-Dimensional Stacked Su–Schrieffer–Heeger Chains SungKyun Ahn Sungkyunkwan University
72 Day 2 Emerging Isotropic Chiral Interactions from Triangular Lattices Hiroshi Katsumoto The University of Osaka
73 Day 1 Qubit encoding of maximal-fidelity Lorentzian orbitals for quantum chemistry in real space Taichi Kosugi Quemix Inc.
74 Day 2 Imaginary Time Evolution for XAFS Spectral Calculations on a Quantum Computer Yu-ichiro Matsushita The University of Tokyo
75 Day 1 Real-space decomposition of longitudinal electrical conductivity in slab Bi2Se3 using the Closest Wannier function Jin Inoue Kanazawa University
76 Day 2 Surface-State-Driven Tunneling in hcp-Co/h-BN/hcp-Co Magnetic Tunnel Junctions Ivan Kurniawan National Institute for Materials Science (NIMS)
77 Day 1 Metamorphic Quantum Dot Arrays in Twisted Trilayer Hexagonal Boron Nitride Kunihiro Yananose Korea Institute for Advanced Study
78 Day 2 A refined method for magnetic anisotropy energy calculation: Application to polarization control at a PtCoO/ZnO interface Takumi Katsuta Kanazawa University
79 Day 1 Transition-Selective Photocurrents in Floquet-Driven Monolayer MoSe2 Hongguk Min Sungkyunkwan University
80 Day 2 Phonon- and Charge-Transfer-Assisted Stabilization of Monolayer High-Entropy 1H-XS2 Compounds Chi-Cheng Lee Tamkang University
81 Day 1 Dual Electronic Nature in Bulk and Monolayer 1T-CrTe2: A Hund Metal with Self-Doped Double-Exchange Ferromagnetism Dong Hyun David Lee Korea Advanced Institute of Science and Technology (KAIST)
82 Day 2 DFT calculation of High-Entropy MXene Rikuto Shogan Yokohama National University
83 Day 1 Effect of Strain and Interfacial States on Tunneling Magnetoresistance in van der Waals Cr2C/TMDs/Cr2C Magnetic Tunnel Junctions Sakshi Goel Indian Institute of Technology Mandi
84 Day 2 Computational Chemistry Insights into Substrate-Dependent Moisture Stability of Monolayer TMDCs Yeone Kim Kumoh National Institute of Technology
85 Day 1 Light-Wave Control of Selective Single Q-Valley Polarization in Transition Metal Dichalcogenides Youngjae Kim Korea Institute for Advanced Study
86 Day 2 Structural Stability and Electronic Properties of T-C2N1: A Novel T-Graphene Based Two-Dimensional Monolayer Sangho Yoo Konkuk University
87 Day 1 Bright Dipolar Excitons in Monolayer Ti2SiCO2 Haozhe Li Fudan University
88 Day 2 Reveling 2P Interlayer Excitons through Hybridization in Bilayer MoS2 Raj Kumar Paudel National Cheng-Kung University
89 Day 1 Atomic Reconstructions with Machine Learning Interatomic Potential and Electronic Structure of Twisted Bilayer WSe2 Syifa Fauzia Hariyanti Putri Kanazawa University
90 Day 2 First-Principles Study of Electronic Properties and Anomalous Hall Effect in Noble-Metal-Capped Fe(001) Surfaces Nur Anggita Sari Kanazawa University
91 Day 1 Strain Tuned Magnetic and Optoelectronic Properties of Monolayer CrS2 for CO2 Reduction A First Principles Approach PRASENJIT MONDAL National Taipei University of Technology
92 Day 2 First-Principles Calculation on Electronic Structures of NiFe/graphene heterointerface Naohiro Matsumoto Kobe University
93 Day 1 Revealing Orbital Chern Insulators in Two-dimensional Pnictogens by Orbital Topology Yueh-Ting Yao National Cheng Kung University
94 Day 2 Higher-fold topological excitations in phononic and electronic phases of chiral-type BaXY (X=Pt, Pd; Y= P, As, Sb, Bi) materials: a first-principles investigation Bibhash Paul National Sun Yat-sen University
95 Day 1 Topological Insulating Phase in Nonsymmorphic Bulk AX2 (A = Ca, Sr, or Ba; and X = As, Sb, or Bi) Compounds Winda Purwitasari National Sun Yat-sen University
96 Day 2 Topological Dirac semimetallic phase in Heusler-type Li2YZ (Y = Zn or Cd; and Z = Ge, Sn, or Pb) compounds: a first-principles investigation Fareeha Waheed National Sun Yat-Sen University
97 Day 1 Prediction Of Dirac Line Semi-Metallic Phase In HfSnTe: A First-Principles Study Fehmeeda no Shaheen National Sun Yat-sen University
98 Day 2 Ab initio Study on Linear Optics of Topological Kagome Materials: Optical Anisotropy, Magneto-Optical Effect, and Quantum Geometry Ming-Chun Jiang RIKEN
99 Day 1 Ab Initio Study of Nonlinear Optical Responses of an Ideal Weyl Semimetal: Cu2SnSe3 Aatif Ahmad National Taiwan University
100 Day 2 Type-II Weyl Fermions in Chiral NbSi2 Hsuan-I Wu National Cheng Kung University
101 Day 1 Single Dirac band induced quantum metric non-linear Hall effect in EuSn2As2 thin films Tay-Rong Chang National Cheng Kung University
102 Day 2 First-principles calculations of weak-type Stiefel-Whitney insulators in two dimensions Sunam Jeon Sungkyunkwan University
103 Day 1 Tunable Magnetism and Anomalous Hall Response in Flat-Nodal-Line Fe3GaTe2 Yoon-Gu Kang Korea Advanced Institute of Science and Technology (KAIST)
104 Day 2 Normal Dirac Semimetal Phase and Zeeman-Induced Topological Fermi Arc in PtSr5 Inkyou Lee Sungkyunkwan University
105 Day 1 Microscopic Mechanism of Obstruction-Driven Strong Optical Absorption in Hexagonal Transition Metal Dichalcogenides Seungil Baek Korea Advanced Institute of Science and Technology (KAIST)
106 Day 2 Tunable high spin Chern-number insulator phases in strained Sb monolayer Po-Yuan Yang National Cheng Kung University
107 Day 1 Topological Insulating Phases and Anisotropic Rashba Spin Textures in Monolayer Ternary Zintl Bismuthide ALiBi (A = Ca, Sr, Ba, Eu, or Yb) Aniceto III Balmes Maghirang National Sun Yat-sen University
108 Day 2 Persistent Thermoelectric Signal of Topological Edge States in Bilayer Graphene Jaeuk Seo Korea Advanced Institute of Science and Technology (KAIST)
109 Day 1 Theoretical Studies of Topological Properties in Self-intercalated Magnetic Systems Yusheng Hou Sun Yat-Sen University
110 Day 2 First-Principles Study of the Physical Properties of the Ferromagnetic Semiconductor (In,Fe)Sb Ryo Matsuzawa The University of Tokyo
111 Day 1 Tailoring Magnon Dirac Gap in 2D van der Waals CrI3/As Bilayers: First-Principles Study Andi Gumarilang Cakti Ahmadi Mie University
112 Day 2 Proposal for new d-wave altermagnetic metallic candidates based on density functional theory calculations Jeong-Hyeon Park Chungnam National University
113 Day 1 Two-dimensional Magnetic Properties of EuOX (X=F,Cl,Br,I) Sheng Hsiung Hung National Tsing Hua University
114 Day 2 Ab Initio Study and Magnetic Symmetry Analysis of Altermagnetic Candidate Materials Kunihiko Yamauchi The University of Osaka
115 Day 1 Understanding Magnetism in NiPS3 : A First-Principles Study Pritam Sardar National Taiwan University
116 Day 2 Competing Layer-by-Layer Magnetic Anisotropy in Bulk and Ultra-thin Cr2Te3 Wan-Sheng Tang National Central University
117 Day 1 Spin-Orbit-Driven Phenomena in Magnetic Materials Chu-Pu Lee National Central University
118 Day 2 Ab Initio Study on Magneto-optical Kerr Effect of Co-intercalated Transitional Metal Dichalcogenides Co1/3NbS2 and Co1/3TaS2 Tsun-Sung Kuo National Taiwan University
119 Day 1 Voltage-controlled and perpendicular magnetic anisotropy in Fe/MgO system with Nitride and Fluoride interface modifications Masato Tsuchida Mie university
120 Day 2 First-Principles Investigation of Pressure-Driven Structural, Magnetic, and Electronic Changes in CrSBr Seulbi Kim Kyung Hee University
121 Day 1 Fractional Quantum Multiferroics from Coupling of Fractional Quantum Ferroelectricity and Altermagnetism MAOQIANG Dong Fudan University
122 Day 2 Dzyaloshinskii-Moriya Interaction in Helimagnet CrIX (X = Cl, Br) Monolayer: First-Principles Study Hanif Yuandi Widyandaru Institute of Science Tokyo
123 Day 1 First-Principles Study of the Stability of 120° and Inverse-120° Magnetic Structures in Mn3X Noncollinear Antiferromagnets Kohei Kuwano Tohoku University
124 Day 2 Sustainable Doping via Molecular Adsorption on Thin-film Semiconductor Bi2O2Se Tai-Ting Lee National Taiwan University
125 Day 1 Atomistic Insights into Hydrogen Migration in IGZO from Machine-Learning Interatomic Potential Hyunsung Cho Seoul National University
126 Day 2 Atomic Layer Deposition Simulation of Silicon Nitride Using Stochastic Parallel Particle Kinetic Simulator Woojin Kang Seoul National University
127 Day 1 Multistability of Interstitial Magnesium and Its Carrier Recombined Migration in Gallium Nitride Yuansheng Zhao Quemix Inc.
128 Day 2 Polaron Dynamics in TiO2 from Hybrid Density Functional Theory and Machine Learning Christian S Ahart Westlake University
129 Day 1 Ab initio study on magnetism suppression, anharmonicity, rattling mode, and superconductivity in Sc2MTe2 (M = Fe, Co, Ni) Guang-Yu Guo National Taiwan University
130 Day 2 Ab initio many-body theory of superconductivity in electron-doped cuprate La1.9Ce0.1CuO4 Yun-Chen Liao National Taiwan University
131 Day 1 Evolutionary Search for Superconducting Phases in the La-N-B-H System under High Pressure Takahiro Ishikawa The University of Tokyo
132 Day 2 Finite-Temperature ab Initio Structural Optimization of the Bilayer Nickelate Superconductor La3Ni2O7 Ryoma Asai The University of Tokyo
133 Day 1 Spin Fluctuations in Hydride Superconductors from First Principles Shaocong Lu The University of Tokyo
134 Day 2 First-principles Electron-Phonon Coupling Calculation of Tin Halide Perovskite Kazuki Morita Helmholtz Zentrum Berlin
135 Day 1 First-principles analysis for optical properties and one-particle spectra in transparent metal-oxide LiTi2O4 Haruya Niwa Kanazawa University
136 Day 2 Structure Prediction of ABO3-x Using Universal Machine Learning Potential and Ab Initio Calculations Yu Takatsuka Nagaoka University of Technology
137 Day 1 Electronic and Optical Properties of In2O3 Polymorphs from First Principles Calculations within GGA + U Frameworks Muhammad Arifin Gadjah Mada University
138 Day 2 Theoretical Elucidation of Local Atomic Structures and Colossal Permittivity Properties of Nb-doped TiO2 Dung Ngoc Dinh The University of Osaka
139 Day 1 Anisotropic Multi-centered Polarons in BiVO4 Seyeon Park Kyungpook National University
140 Day 2 First-principles study of strain effects and thickness dependence of electronic and magnetic properties in SrRuO3 thin films Md Joynadul Hosain Kanazawa University
141 Day 1 Electronic structure and magnetic properties of doped LaMnO3 under extreme strain Ju Hyeon Lee Kyungpook National University
142 Day 2 Theoretical Study on Dopant Effects in the Stability and Electronic Properties of Ti/Zr and TiO2/ZrO2 Masato Fukushima Hiroshima University
143 Day 1 First-Principles Study of Anomalous Hall Conductivity in La1-xSrxMnO3 and LaMnO3/SrMnO3 Perovskites MUHAMMAD AHMED Kanazawa University
144 Day 2 Hydrogen Storage in TM-Intercalated Bilayer Graphene with Mechanical Force-Driven Control of Binding Energy Jongdeok Kim Konkuk University
145 Day 1 Ion Diffusions Driven by Dynamic Lattice Deformations in Perovskite Solid Electrolyte Bo Gao Jilin University
146 Day 2 A density functional theory analysis of defect characteristics and transport properties in NiO Na-Young Lee Sungkyunkwan University
147 Day 1 Visualization of concerted ion migration in Superionic conductors Ryuhei Sato The University of Tokyo
148 Day 2 Electronic Band Gap of Kesterite Materials Predicted by Machine Learning Ji-Sang Park Sungkyunkwan University
149 Day 1 Active Learning-Guided Accelerated Discovery of Ultra-Efficient High-Entropy Thermoelectrics Wooseok Lee Seoul National University
150 Day 2 Enhanced Interfacial Kinetics and SEI formation of Single-Atom Cu-Modified Hard Carbon for Fast-Charging Li-ion Battery Anodes Minhee Park Seoul National University
151 Day 1 Exploring Lithium Superionic Behavior and Defect Tolerance in LiNbOCl4 via Density Functional Theory Molecular Dynamics Halimah Harfah National Institute for Materials Science (NIMS)
152 Day 2 Adiabatic Potential Barriers for Interlayer Cs and K Diffusion in Weatherd Biotite Rina Yabuta Wakayama University
153 Day 1 Li-ion Diffusion Mechanisms in Li2-2xMg1+xCl4 Studied by Molecular Dynamics Simulations Kaito Kosugi Nagaoka University of Technology
154 Day 2 Microscopic insights into interfaces formed by Li1+xAlxTi2-x(PO4)3 (LATP) electrolyte and its intermediate phases by ReaxFF molecular dynamics simulations Sudeshna Madhual National Institute for Materials Science (NIMS)
155 Day 1 Operando-Style MD Structural Analysis of Li-ion Diffusion in the Solid Electrolytes LiNbCl6 and LiNbOCl4 Wonzee Jung Korea Institute of Energy Research
156 Day 2 Molecular Dynamics with Machine-Learned Potentials: Metal Deposition on Carbon-Based Hosts in Anode-Free Batteries Moonwon Lee Korea Institute of Energy Research
157 Day 1 The Total Capacitance Profile of Dielectric Nanoscale Capacitor: First-Principles Study Ahmad Sohib Kanazawa University
158 Day 2 Structure and Ion Dynamics of Superionic Glass AgI-As2Se3 Investigated by Machine Learning Interatomic Potential Taisei Arakawa Yamagata University
159 Day 1 Mechanism of Na Cluster Formation and Na-ion Diffusion in Hard Carbon Nano-pores: a DFT-MD Study Che-an Lin Institute of Science Tokyo
160 Day 2 Framework Distortions and Coupled Ion–Polaron Transport in Prussian Blue Dan Ito Waseda University
161 Day 1 Anomalous blueshift in nitrile electrolyte: combined analysis of universal interatomic potential and quantum chemistry Ryoma Sasaki Institute of Science Tokyo
162 Day 2 Electric polarization-controlled of bulk photovoltaic effect in van der Waals Janus WSSe Yedija Yusua Sibuea Teweng Kanazawa University
163 Day 1 DFT Study of Interface between Hard Carbon Anode and Solid Electrolyte Interphase in Na-ion Battery An Niza El Aisnada Institute of Science Tokyo
164 Day 2 Various Magnetic Properties of Transition Metal Atoms doped CoSb3 Thin Films Kazuaki Kobayashi National Institute for Materials Science (NIMS)
165 Day 1 Structure Exploration and Electronic States Analysis of Argyrodite/Li-GICs Interfaces for All-Solid-State Battery Rikiya Mizobuchi Institute of Science Tokyo
166 Day 2 First-Principles Study on the Interlayer Coupling Effects in Thermoelectric Properties of Layered CaGe2 and CaSi2 Ahmad Al Ghiffari Kanazawa University
167 Day 1 Molecular Dynamics Study on The Stokes-Einstein Picture of Highly Concentrated Electrolytes Riku Kitano Institute of Science Tokyo
168 Day 2 Thermoelectric Properties of Perovskite Chalcogenides BaTMS3 (TM = Zr, Hf) with Low Thermal Conductivity Xinyi He Kanagawa Institute of Industrial Science and Technology (KISTEC)
169 Day 1 First-Principles Study of Thickness-Dependent Thermoelectric Properties of SnSe using Green’s Function Method Zohan Syah Fatomi Kanazawa University
170 Day 2 Dopant-derived Synergistic Effect for Enhancement of Electrocatalytic Nitrogen Reduction Reaction Ukjung Kang Jeonbuk National University
171 Day 1 First-Principles Study of Strain-Controlled Band Alignment in Chemiresistive Materials for Gas Sensing Enhancement Meng Yin Tohoku University
172 Day 2 The role of Ni in stabilizing the surface terminations of BaZrO3 in Ni/BaZrO3 cermet: DFT analysis Maxim Shishkin Institute of Science Tokyo
173 Day 1 Theoretical Insight into Alkane Hydrogenolysis Based on Free Energy Landscape Kenshin Takei The University of Tokyo
174 Day 2 Composition Optimization of High-Entropy Alloy Nanoparticle Catalysts using Machine Learning Koki Otsuka The University of Tokyo
175 Day 1 CO Coadsorption Effects on Water-Gas Shift Reaction on Cu Clusters Supported on Cu(111) Muhammad Fadhlan Anshor The University of Osaka
176 Day 2 Theoretical study by large-scale DFT and machine learning on electronic structures of nanoscale materials Shengzhou Li National Institute for Materials Science (NIMS)
177 Day 1 Active Sites Evolution in Cu Catalysts: Insights from Machine Learning Molecular Dynamics Harry H. Halim The University of Osaka
178 Day 2 Surface Reconstruction in Non-metallic Spinel Oxides: Structure Prediction, Chemical Trends, and Surface Reactivity Tianwei Wang Institute of Science Tokyo
179 Day 1 First-Principles Study of CO2 Reduction on Strained CrSe2 Monolayer Syeda Aqsa Hassan National Taiwan University
180 Day 2 Theoretical Analysis of the Stability of Water Clusters on Transition Metal Surfaces Ren Yamaoka Hiroshima University
181 Day 1 Dopant-Driven Surface Stabilization Against Moisture in Garnet LLZO: A First-Principles Study Feye-Feng Lu Institute of Science Tokyo
182 Day 2 Assessing p-Type Dopability in Oxygen 2p-Dominated Electronic States Huyen Thi Ngoc Vu Tohoku University
183 Day 1 Hetero junction for Diamond NV center modulation doping Sangwoo Kim Konkuk University
184 Day 2 The effect of stress on nitrogen-vacancy center in diamond Hyungwoo Lee Inha University
185 Day 1 First-principles calculation of native point defects in CaO Yunhwa Jo Inha University
186 Day 2 Unsupervised analysis of defects in gallium nitride Amran Mahfudh Yatmeidhy National Institute for Materials Science (NIMS)
187 Day 1 Electron Trapping in Sn(IV)-Based Oxides and Sulfides: A First-Principles Study Teruya Nagafuji Institute of Science Tokyo
188 Day 2 Elucidation of the Intermixing mechanism in AlN/GaN interfaces Daiki Fujita Wakayama University
189 Day 1 Triboelectrification driven by thermoelectricity Ji-Ho Mun Korea Advanced Institute of Science and Technology (KAIST)
190 Day 2 Probing Stability and Crystallinity in Fe/MgO/Fe Interfaces Using a Machine Learning Potential Trained on Density Functional Theory Andi Muhammad Nur Fitrah Syamsul Mie University
191 Day 1 Crystal Structure Prediction and Stacking Fault Energies of Non-Basal Slip Systems in Mg-Y Alloys Using Machine Learning Potentials Eiki Kosakamoto Kumamoto University
192 Day 2 Molecular Dynamics Study of a-(SiO2)x(Al2O3)1-x/GaN Interface Using Machine Learning Koki Sato Nagoya University
193 Day 1 First Principle Study of Ordered Defect Structure of MAX Phases Yunfeng Zhu Yokohama National University
194 Day 2 High-throughput Virtual Screening of multi-resonance TADF emitter Yongkyu Lee Seoul National University
195 Day 1 Enhancing the Screening of Metal-Organic Frameworks for CO2 Direct Air Capture using Machine Learning Force Field Yunsung Lim Seoul National University
196 Day 2 Orientation-Dependent Hot Carrier Relaxation in TiN Thin Films Facilitated by Electron–Phonon Scattering Hemant Verma Academia Sinica
197 Day 1 Temperature-dependent band structure of bulk 1T-TiSe2 in charge-density-wave phase from first principles Pin-Hsuan Tseng National Taiwan University
198 Day 2 First-Principles and Cluster Expansion Study on the Stability of Laves Phases in Mg-Al-Ca Alloys Kousuke Okamatsu Kumamoto University

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27-29 October 2025
Tsukuba International Congress Center, Tsukuba, Japan