Poster session

• 01_1589 • 01_1589-Quantitative analysis of CNT network morphology of R2R-printed CNT-TFTs via machine learning AFM image processing > S. Soyoung NA (Seoul) • 02_1670 • 02_1670-Electronic Structure and magnetic properties of Eu doped GaN nanowires: An Ab-initio study for spin-optoelectronic applications > V. Vijay Kumar GUDELLI (Thuwal) • 03_1704 • 03_1704-Locating the solvated electrons in alkali metal doped zeolites > D. Debalaya SARKER (Indore) • 05_2182 • 05_2182-Prediction of icephobic performance on textured surfaces using experimental techniques combined with data-driven approach > M. Mariam MARZOOK (London) • 06_134 • 06_134-YSrFeCrO6 as a Robust Ferromagnetic Semiconductor with Large Photovoltaic Efficiency > A. Avijeet RAY (Thuwal) • 07_2440 • 07_2440-Hydrogen impurity in the bulk and proper/imporper ferroelectric domain walls > M. Muhammad Muhammad KHALID (Trondheim) • 08_2396 • 08_2396-Modelling crack initiation processes in boron-based ceramics > N. Nikola KOUTNA (Wien) • 09_2452 • 09_2452-Cellular Automata Simulation of Crystal Growth > D. Daya Kishor TIRKEY (Kharagpur) • 10_1295 • 10_1295-Physical Unclonable Functions with Unpredictably Disordered Resistance of HGO and PGO According to Concentration Control of Differently Synthesized Graphene Oxide Flakes > S. Subin LEE (Seongnam-Si) • 11_1448 • 11_1448-A neural network interatomic potential for nanoindentation: The case of pure molybdenum > A. Amirhossein NAGHDI DORABATI (Otwock) • 12_74 • 12_74-Systematic Modification of Functionality Through Free Energy Surface Tailoring > D. Dan MENDELS (Haifa) • 13_306 • 13_306-Calcium Silicate Hydrate Surface - Ca or Si Termination? > Z. Ziga CASAR (Renens) • 14_474 • 14_474-Ab Initio Calculations of the Raman Spectra of Thin Strontium Titanate Films with and without Adsorbates > V. Veera KRASNENKO (Riga) • 15_584 • 15_584-Protamine-Controlled Reversible DNA Packaging: A Molecular Glue > Y. Yves LANSAC (Tours) • 16_585 • 16_585-Molecular Modeling of Flexible Electronics: Enhancement of Conductivity and Stretchability of PEDOT:PSS by Hard-Cation-Soft-Anion Ionic Liquids > Y. Yun Hee JANG (Daegu) • 17_645 • 17_645-Interaction of graphene with 3d Cu(n) & 5d Au(n) atomic clusters (n =1-5): ab initio study to probe the structural, electronic, and spin-based properties­ > R. Ramasamy MURUGESAN (Leuven) • 18_895 • 18_895-Core structure analysis of dislocations in TWIP steel under the Meta-atom framework: An assessment > S. Sri Sadgun Reddy PULAGAM (Kharagpur) • 19_120 • 19_120-Fermi Level Instability as the Way to Tailor Properties of La3Te4 > M. Muhammad Rizwan KHAN (Warszawa) • 21_244 • 21_244-Molecular Dynamics Studies of Organic Photovoltaics > J. Janghee HONG (Seoul) • 22_275 • 22_275-Deciphering the electrochemical window potentials of ionic liquid electrolytes for Dual Ion Batteries: A Machine Learning Based Approach > S. Surya Sekhar MANNA (Indore) • 23_286 • 23_286-Role of Electrolyte Components in Solid Electrolyte Interphase formation in Al Anode Dual-Ion Batteries > S. Sandeep DAS (Indore) • 24_310 • 24_310-Dynamical thermal activated effects of metal atoms doped molecular and atomic gas adsorption in graphene: A multiscale computational study by SCC-DFTB > A. Amil ALIGAYEV (Otwock) • 25_336 • 25_336-Giant anomalous thermal Hall effect in tilted type-I magnetic Weyl semimetal Co3Sn2S2 > A. Abhirup ROY KARMAKAR (Kharagpur) • 26_414 • 26_414-Effects of exchange-correlation functionals on predicted bulk properties of hexagonal hydroxyapatite > X. Xian WANG (Singapore) • 27_422 • 27_422-Machining mechanism and deformation behavior of NiAlTiCuZr alloy under conventional and multi-dimensional vibration cutting > T-H. Te-Hua FANG (Kaohsiung City ,Taiwan) • 28_455 • 28_455-Effect of magnetic ordering on optoelectronic properties of 2D materials > A. Asha YADAV (Warsaw) • 29_462 • 29_462-Noble gas defects promoting formation of acceptor defects in ZnO > L. Lovelesh LOVELESH (Warsaw) • 30_523 • 30_523-Role of band filling correction in accurate calculations of defect formation energy in gapped metals > H. Harshan Reddy GOPIDI (Warsaw) • 31_555 • 31_555-Martensitic Transformation and Electronic Properties in Zr and Cu-doped NiTi Alloys: A First-Principles Investigation > T. Tapasendra ADHIKARY (Kharagpur) • 34_1121 • 34_1121-High Pressure Chemistry of Some Iron Complexes > P. Pranab GAIN (Jadavpur) • 32_602 • 32_602-Nonlocal correlation effects due to virtual spin-flip processes > P. Pawel BUCZEK (Hamburg) • 33_877 • 33_877-Thermodynamic computations for the refractory compounds high temperature electrochemical synthesis possibility substantiation > T. Tatyana STESYUK (Kyiv) • 35_1045 • 35_1045-Data-Driven Design of Transition Metal-Substituted NASICON-Type Electrodes for Sodium Ion Battery Utilizing Graph-Based Neural Network > S. Shim YOONSU (Daejeon) • 36_1106 • 36_1106-High Pressure Chemistry of Some Iron Complexes > P. Pranab GAIN (Jadavpur) • 37_1143 • 37_1143-Investigation of structural and magnetic properties for magnetic materials > A. Alexandru OKOS (Bucharest) • 38_1260 • 38_1260-A multi-scale study of Co-Free Cantor alloy: Thermodynamic stability and mechanical properties > R. Rene ALVAREZ-DONADO (Otwock) • 39_1315 • 39_1315-AI-based spreadability analysis of cosmetics and topical medications for improving sensory evaluation > Y. Yong Suk YANG (Daejeon) • 40_1347 • 40_1347-Giant Flexoelectricity in Janus IV–VI Nanotubes > K. Kai ZHENG (Lyngby) • 41_1505 • 41_1505-Calculation of the Judd-Ofelt parameters for neodymium-activated new oxochloride lead-borate glasses > I. Igor AVETISOV (Moscow) • 42_1608 • 42_1608-A novel kinetic Monte Carlo model for magnesium phosphate conversion coatings film growth on a Mg AZ31 alloy substrate for car body applications > P. Prathamesh KEKARJAWLEKAR (Bhubaneswar) • 43_1529 • 43_1529-Effects of Crystallographic Orientation on Deformation Behavior of Monoclinic Zirconia Subjected to Nanoindentation: Molecular Dynamics Simulations > S. Sara FAZELI (Orléans) • 44_1613 • 44_1613-First-Principles Calculations of Energy Loss Near Edge Structure (ELNES) spectra of High-k Dielectric Thin Films > J. Jucheol PARK (Gumi-Si, Gyeongsangbuk-Do) • 45_1723 • 45_1723-Synthetic Image Generation for Improving Surface Defect Classification in Solid Oxide Fuel Cells using Generative Adversarial Networks > W. Won Jun LEE (Daejeon) • 46_1631 • 46_1631-Computational study of lipid-modified DNA: self-assembly and interaction with a bilayer membrane > E. Eunryul JEON (Busan) • 47_1859 • 47_1859-Kinetic Monte Carlo (KMC) Simulation of Single-layer MoS2 Compared to Actual Growth > Y. Yoonbeen KANG (Seoul) • 48_1886 • 48_1886-Enhancing Materials Science Research through Machine Learning: A Study of Meta-Learning Techniques for Improving Predictions with Limited Data > S. Seon Jong BONG (Daejeon) • 49_1973 • 49_1973-Computational Characterization for Electrical Conductivity of Hybrid Nanocomposite under mechanical deformation > H. Hyeontae AN (Goyang-Si) • 50_1978 • 50_1978-First-principles study on phase stability of Ce1-xNixO2-d solid solution > H-K. Hyun-Kyu KIM (Cheonan) • 51_1991 • 51_1991-Data-driven Fatigue Strength Prediction of Aluminum Alloys > M. Md. Shahbaz QURAISHY (Kharagpur) • 52_2008 • 52_2008-A high-throughput search of 2d materials for Li-ion batteries > H. Hassan ALIPOUR (Warsaw) • 53_2016 • 53_2016-Ab initio study of ScAlO3 under high pressure > A. Alfonso MUÑOZ (La Laguna, Tenerife, Canary Islands) • 54_2141 • 54_2141-Time dependent density functional theory calculations of semiconducting materials for efficient visible light driven photocatalytical water splitting and photovoltaics > S. Sergei PISKUNOV (Riga) • 55_2327 • 55_2327-Topology Optimization of Cantilevered Energy Harvesting Piezoelectric Structures > C. Candy MERCADO (Quezon City) • 56_2330 • 56_2330-A Machine Learning-accelerated Density Functional Theory (ML-DFT) Screening of Bimetallic Transition Metal Surfaces based on Single-Atom Adsorption Energy Predictions > J. Joey OCON (Quezon City) • 57_2581 • 57_2581-A DFT study of oxygen vacancy formation in pure and transition metal doped titanates > L. Lyudmyla BORKOVSKA (Kyiv)