List of Poster Presentation 1 (Sep. 5, 17:00–19:00)*: Student Poster Prize Nominee

5Po-01* Woojin Park (Kyungpook National University, Korea)
Mixed-Reference Spin-Flip (MRSF) Time-Dependent Density Functional Theory for Accurate X-ray Absorption
Spectroscopy
5Po-02* Maryam Farmani (Kyungpook National University, Korea)
Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combinedwith Mixed-Reference Spin-Flip TDDFT
5Po-03* Mitradip Das (Tata Institute of Fundamental Research, India)
Emergence of Reaction Coordinates in Protein Simulations
5Po-04* Nidhi Gupta (IIT Kanpur, India)
Growth of Silicene on Ag(111) Surface: A Kinetic Monte Carlo and DFT-Based Study
5Po-05* Ramsha Javed (Indian Institute of Technology Kanpur, India)
Bucket Sampling: A New Sampling Approach to Sample High Dimensional Free Energy Landscapes
5Po-06 (cancelled)
5Po-07* Supratim Ghosh (IIT Bombay, India)
Role of Noncovalent Interactions in an Asymmetric Reductive Deoxygenation of Alcohol Involving a Planar
Carbocationic Intermediate
5Po-08* Abdullah Bin Faheem (Kunsan National University, Korea)
Development of a Reliable Neural-Network Potential for Molten LiCl/KCl Salts
5Po-09 Airi Kawasaki (Gunma University, Japan)
Low-rank geminal theory for strongly correlated systems
5Po-10* Kenta Yoneyama (Shizuoka University, Japan)
All-electron first-principles GW simulations for core-electron binding energies
5Po-11 Taro Udagawa (Gifu University, Japan)
DFT study on the nuclear quantum effect in the reaction between phenol and hydroxyl radical
5Po-12 Masahiro Tsuda (Osaka University, Japan)
Theoretical study on magnetic properties of mononuclear transition metal complexes on graphene
5Po-13* Chinami Takashima (Waseda University, Japan)
Long-range corrected density functional theory calculation with the infinite-order two-component
Hamiltonian
5Po-14 Yoshio Nishimoto (Kyoto University, Japan)
Analytic First-Order Derivatives of CASPT2 in OpenMolcas

5Po-15* Ryusei Nishimura (Waseda University, Japan)
Main Configuration Analysis for Divide-and-Conquer Excited-State Calculations using Frequency-Dependent
Polarizability
5Po-16 Yutaka Nagahata (Hokkaido University, Japan)
Challenges for finding bottleneck of energy landscape
5Po-17* Ryuto Kambara (Hokkaido University, Japan)
Theoretical study on nonadiabatic dissociation dynamics of OCS2+ induced by direct photo-ionization
5Po-18* Akihiro Mutsuji (Hokkaido University, Japan)
A theoretical analysis of electron self-exchange reactions of transition metal complexes by an energy
extrapolation approach
5Po-19 Rejwan Ali (City University of New York & BHSEC, USA)Electronic Energy Singularities of Weakly H-bonded Ammonium Dimer
5Po-20* Subhadip Mondal (Indian Institute of Technology (IIT) Kanpur, India)
Polariton chemistry: Insights into Cavity-Mediated Vibrational Energy Flow Pathways
5Po-21 Davor Margetic (Rudjer Boskovic Institute, Croatia)
Computational Study of Reaction Mechanism of Formation of Boc-2-amino-quinazolin-4(3H)-ones from Aryl(Boc)2Guanidines
5Po-22* Shakir Ali Siddiqui (Shiv Nadar Institution of Eminence, India)
Local Electric Field Controlled Engineering of Porphyrin-Based Cage for Efficient Catalysis
5Po-23 Taiji Nakamura (Kyushu University, Japan)
Theoretical study of proton-coupled electron transfer in nitrogen fixation using metallocene: Analysis ofreaction mechanism and electronic structures
5Po-24 (cancelled)
5Po-25* Takuma Ito (Hokkaido University, Japan)
Reaction path search and kinetic simulation for a Diels-Alder reaction including dynamical bifurcations
5Po-26* Sangmin Jeong (POSTECH, Korea)
Tunability of Photoisomerization Behavior via B-N Functionalization of Benzene
5Po-27 Yoshifumi Nishimura (Waseda University, Japan)
Extension and acceleration of nanoreactor molecular dynamics based on species-selective algorithm andlinear-scaling tight-binding quantum chemical computations
5Po-28* Eunji Park (The Catholic University of Korea, Korea)
Theoretical investigation of photo and thermal reaction mechanisms of p-hydroxyphenacyl diethyl phosphate(HPDP)

5Po-29 Aditya Wibawa Sakti (Waseda University, Japan)
Density-Functional Tight-Binding Molecular Dynamics on Deciphering Lithium Dendrite Formation in Li-S
Battery
5Po-30* Takumi Koshiba (Tohoku University, Japan)
Classical and quantum dynamics of vibrational relaxation in H3O+Ar
5Po-31 Chao Xu (South China Normal University, China)
Ultrafast Internal Conversion Dynamics Through the on-the-fly Simulation of Transient Absorption PumpProbe Spectra with Different Electronic Structure Methods
5Po-32 Ryohei Kishi (Osaka University, Japan)
Theoretical study on structure-excitation property relationships in non-alternant isomers of [n]acenes
5Po-33 Takeshi Yoshikawa (Toho University, Japan)
Theoretical Study on Fluorescence Properties of Pyridine with Dithiophene
5Po-34* Kaichi Shimada (Osaka University, Japan)
Theoretical study on structures and electronic states of covalently-linked bis-periazulenes
5Po-35* Naoki Negishi (The University of Tokyo, Japan)
Solvatochromic effect to broadening of absorption spectra in solution
5Po-36 Hajime Miyamoto (Osaka University, Japan)
Theoretical study on singlet fission dynamics in one-dimensional molecular aggregates: Effects of local
changes of intermolecular interactions
5Po-37 Fengyi Liu (Shaanxi Normal University, China)
Photodynamics of Criegee intermediates: The expected and unexpected findings
5Po-38 Yosuke Sumiya (Kyushu University, Japan)
Comprehensive analysis for tensile, shear, and peel adhesion strength of epoxy resin based on quantum
chemical calculations
5Po-39* Koki Masuda (Osaka University, Japan)
Theoretical study on relationship between structure and magnetic anisotropy in Tb complexes
5Po-40* Takahiro Uwabe (Kyushu University, Japan)
Elucidating effects of chemisorbed waters on adhesive interactions of epoxy resin to γ-alumina surface
5Po-41* Tamotsu Uchiyama (Gunma University, Japan)
Theoretical study of the Si/C mixed analogues of polyhedral compounds
5Po-42* Naoka Amamizu (Osaka University, Japan)
Theoretical study on electronic structure and electron conductivity of annulene as molecular parallel circuitmodels

5Po-43* Yuta Hayashi (Osaka University, Japan)
Theoretical study of frontier orbitals of binuclear IrIII-MII (MII = Mn, Fe, Co, Ni, Cu, Zn) complexes that provides
hydride in the reaction
5Po-44* Chihiro Nakasuji (Osaka University, Japan)
Theoretical study on electronic structure of open-shell germylenes stabilized by a phenalenyl-based ligand
5Po-45* Yuki Shirasawa (Nagoya University, Japan)
Ionic conductivity in the solid electrolyte interphase film of the Li-ion battery during charging and discharging
processes: 3D-RISM and Q-learning analysis
5Po-46 Rabindranath Lo (Czech Academy of Sciences, Czech Republic)
The impact of changing solvent polarity on the stability of covalent dative bonds
5Po-47 Debashree Manna (Czech Academy of Sciences, Czech Republic)
Dative Covalent Complexes: Role of the Solvent Dielectric Constant
5Po-48 Shi Jun Ang (Agency for Science, Technology and Research, Singapore)
Generating tandem mass spectra of natural products with ab initio molecular dynamics5Po-49 Shintaroh Kubo (The University of Tokyo, Japan)
Molecular dynamics simulation of proton-transfer coupled rotations in ATP synthase Fo motor
5Po-50* Shreya Rastogi (Indian Institute of Technology Kanpur, India)
Intramolecular Proton Transfer in Pyridoxal 5’-phosphate Schiff Bases and Free Energy Landscape forTransimination Reaction at the Active site of Ornithine Decarboxylase
5Po-51* Rounak Nath (Indian Association for the Cultivation of Science, India)
Decoding Regioselective Reaction Mechanism of the Gentisic Acid Catalyzed by Gentisate 1,2-Dioxygenase
Enzyme5Po-52 Yusuke Kanematsu (Hiroshima University, Japan)
Characterization of P450nor by using statistical analysis and quantum chemical calculation
5Po-53 Vladislav Vasilyev (The Australian National University, Australia)
In silico Tuning of Binding Selectivity of Existing Drugs and Drug Candidates
5Po-54 Thanyada Rungrotmongkol (Chulalongkorn University, Thailand)
Exploring Novel Wild-type and Mutant EGFR Tyrosine Kinase Inhibitors from Furopyridine-Based Compounds:
In Silico and In Vitro Study
5Po-55* Daisuke Terada (FUJI FILM Corporation & Keio University, Japan)
Theoretical study of enzymatic C-glycosylation of Phloretin catalyzed by glycosyltransferase GgCGT
5Po-56 Michal Michalski (University of Warsaw, Poland)
Exploring the structure and dynamics of influenza hemagglutinin transmembrane domain

5Po-57 Kaori Ueno-Noto (Kitasato University, Japan)
Theoretical Study of the Protein-Glycan Interaction in FimH Adhesin
5Po-58 Victor Bernstein (Technion - Israel Institute of Technology, Israel)
Comparative molecular dynamics study of C60 impact interactions with low mass targets
5Po-59 Yusaku Abe (Yokohama City University, Japan)
Theoretical study of isotope effect on phase transition in lead hydrogen phosphate
5Po-60* Sara Suzuki (Kyoto University, Japan)
Influence of microscopic solute-solvent interaction on the radical cyclization reaction
5Po-61 Manussada Ratanasak (Hokkaido University, Japan)
Mechanistic DFT Study of BPh3-Catalyzed N-Methylation of Amines with CO2 and PhSiH3
5Po-62 W. M. C. Sameera (Hokkaido University, Japan)
On the mechanism of the N2 reduction by a [Mo3S4Fe] cluster
5Po-63 Sarinya Hadsadee (Hokkaido University, Japan)
DFT Exploration of the Catalytic Active Site of CoN4Cx on KB for Electroreduction of CO2 to CO
5Po-64* Krish Jhurani (Homestead High School, USA)
Investigating the Role of Quantum Coherence in Transition Metal Catalyzed Reactions
5Po-65 Patcharaporn Khajondetchairit (Chulalongkorn University, Thailand)
A DFT study on how transition metal affects hydrogen storage kinetics in magnesium nickel hydride
5Po-66 Tinnakorn Saelee (Chulalongkorn University, Thailand)On the enhanced performance of Pt-based high-entropy alloys catalyst during water-gas shift reaction: A
density functional theory study
5Po-67* Chanthip Wangphon (Chulalongkorn University, Thailand)
How can the PtPd-based high-entropy alloy triumphs conventional TWC catalyst during the NO reduction? ADensity Functional Theory Study
5Po-68* Arini Amalia Choir (Bandung Institute of Technology, Indonesia)
A Comparative Site-Specific Interactions of Ga12Y12 (Y= N, P, As, Sb) Nanocages on The Adsorption of CO2and H2 Molecules
5Po-69 Gehoon Chung ( Seoul National University, Korea)
Oleophilicity induced by ultraviolet irradiation of titanium surface
5Po-70* Sapajan Zakirovich Ibragimov (Gdansk University of Technology, Poland)
Geometry and electronic structure of iron(III) oxides and its reduced forms.
5Po-71* Kazuki Honjo (Osaka University, Japan)
Theoretical study on proton transfer to the M-cluster of nitrogenase5Po-72* Hitoshi Nabata (Hokkaido University, Japan)
Systematic reaction path search for thermal formic acid decomposition on the anatase TiO2 (101) surface
5Po-73* Daiki Asada (The University of Tokyo, Japan)
Deoxydehydration reaction by monomeric and dimeric molybdenum oxide catalysts supported on TiO2: Adensity functional theory study
5Po-74 David Samuel Rivera Rocabado (Hiroshima University, Japan)
Unlocking the secrets of CO interaction and activation on Ru nanoparticles supported on Al2O3: harnessing
the predictive power of the electronic structure decomposition approach
5Po-75* Jewel Hossen (Tokyo Metropolitan University, Japan)
Theoretical study of structure control mechanism of [Pd6Si2] cluster
5Po-76* Milan Kumar Jena (IIT Indore, India)
Development of an Artificially Intelligent Nanopore for High-Throughput DNA Sequencing with a MachineLearning-Aided Quantum-Tunneling Approach
5Po-77* Sneha Mittal (IIT Indore, India)
Decoding Both DNA and Methylated DNA Using a MXene-Based Nanochannel Device: Supervised MachineLearning-Assisted Exploration
5Po-78 Pavel Sidorov (Hokkaido University, Japan)
Predicting Highly Enantioselective Catalysts Using Machine Learning
5Po-79 Yuya Nakajima (ENEOS Corporation, Japan)
Atomic clustering based on molecular properties considering surrounding environments and its applicationto accuracy verification
5Po-80* Ryo Fujisawa (Waseda University, Japan)
Development of machine-learned electron correlation model including the fourth-row elements
5Po-81 Yu Takano (Hiroshima City University, Japan)
Prediction of Heme Protein Function with Random Forest Classifier Based on Porphyrin Distortions and Axial
Ligands of Heme
5Po-82 Soichi Shirai (Toyota Central R&D Labs., Inc., Japan)
Computational analysis of chemical reactions using a variational quantum eigensolver method without
specifying spin multiplicity
5Po-83 Chihiro Osaku (The University of Tokyo, Japan)
Quantum simulation of entangled electron-nuclear dynamics of molecular hydrogen ions using a quantum
computer
5Po-84 Kajjana Boonpalit (VISTEC, Thailand)
Graph Neural Networks Accelerated High-throughput Screening of Dual-atom Catalyst for Hydrogen
Evolution Reaction

List of Poster Presentation 2 (Sep. 7, 17:00–19:00)
7Po-01* Satoka Yamada (Shizuoka University, Japan)
Development of Full GW Electron-Hole Interaction Kernel*: Student Poster Prize Nominee

7Po-02* Soichiro Nishio (Kyoto University, Japan)
Development of multireference theory for excited states of π-conjugated molecular aggregates and itsapplication
7Po-03 Ryo Fujiki (University of Tsukuba, Japan)
3D-RISM Theory for Biological System: QM and MM
7Po-04* Hiroaki Okada (Hokkaido University, Japan)
On accelerating substrate optimization using computational Gibbs energy barriers: A numerical investigation
utilizing an extensive reaction barrier dataset of Claisen rearrangement
7Po-05* Lihao Qu (Hokkaido University, Japan)
Reaction pathway and AIMD trajectory analysis and visualization of organic reactions using data sciencealgorithms
7Po-06* Ryota Sato (Hokkaido University, Japan)
Tacticity dependence on polystyrene structure: A theoretical analysis based on systematic structure search
7Po-07* Kosuke Imamura (Kyoto University, Japan)
Open-boundary cluster model with a parameter-free complex absorbing potential
7Po-08* Yutaro Otani (Tokyo Metropolitan University, Japan)
Development of DMRG-DOCI-PT2 method
7Po-09 Satoi Wada (Hokkaido University, Japan)
Intersystem crossing dynamics based on spin-pure and spin-mixed potential energy surfaces
7Po-10 Manabu Kanno (Tohoku University, Japan)
A structure-based Gaussian expansion for quantum reaction dynamics: Application to hydrogen tunneling inmalonaldehyde
7Po-11 Jun Yang (The University of Hong Kong, Hong Kong)
Downfolded Configuration Interaction for Correlated Electronic States
7Po-12* Rei Oshima (Waseda University, Japan)
Solving unstable behavior of divide-and-conquer self-consistent field calculations using level shift techniquebased on pair-excited perturbative selection
7Po-13* Jeheon Woo (KAIST, Korea)
Neural network-based pseudopotential: development of a transferable local pseudopotential7Po-14* Shoya Kondo (Hokkaido University, Japan)
Exploring structural transitions in molecular crystals using AFIR combined with molecular mechanics forcefields
7Po-15* Yuki Kanamaru (University of Tsukuba, Japan)
Analysis of solvent electrostatic potential described by solvation models in charged systems
7Po-16* Burai Murayama (Hokkaido University, Japan)
Characterizing Reaction Route Map of Realistic Molecular Reactions Based on Weight Rank Clique Filtrationof Persistent Homology
7Po-17* Hiroki Sakagami (Yokohama City University, Japan)
Development of combined plane wave and localized basis sets method toward theoretical analysis of H/Disotope effect of molecule adsorption on metal surface
7Po-18 Masanori Yamanaka (Nihon University, Japan)
Calculation of index of quantum evolution of biological macromolecules by density functional theory
7Po-19 (cancelled)
7Po-20* Keita Mataki (Hokkaido University, Japan)
Reaction Space Projector Analysis for Ambimodal Pericyclic Reactions: Visualization of Potential Energy
Landscape and Dynamics in Reduced Dimension
7Po-21* Wataru Kanna (Hokkaido University, Japan)
Reaction Development of Catalytic Olefin Aminocarboxylation with CO2 Based on Potential Energy Surface
Crossing Points for Single Electron Transfer Steps
7Po-22 Bastian Bjerkem Skjelstad (Hokkaido University, Japan)
A Computational Study on the Early-Stage Self-Assembly of the SIFSIX-3-Zn Metal-Organic Framework
7Po-23* Tomislav Rozic (University of Copenhagen, Denmark)Insights into non-statistical chemical reactivity from a vibrational relaxation model
7Po-24* Maximilian C. Poverlein (Stockholm University, Sweden)
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics
7Po-25* Friederike Allgower (Stockholm University, Sweden)
Mechanism of Water Oxidation of Proton Release in Photosystem II
7Po-26* Ryoichi Tanaka (Hokkaido University, Japan)
An analysis of Chemical Reaction Dynamics in DImensionally Reduced Phase Space
7Po-27* Hyunho Kim (Stockholm University, Sweden)
Proton-coupled Electron Transfer Dynamics in the Alternative Oxidase of Trypanosoma brucei
7Po-28 Daniel Riepl (Stockholm University, Sweden)
Long-Range Charge Transfer Mechanism of the III2IV2 Mycobacterial Supercomplex

7Po-29* Shuhei Kanesato (Nagoya University, Japan)
All-atom simulation of chain-transfer alkene polymerization reaction of (pyridylamido)Hf catalyst:
Microscopic steric effects on polymerization properties
7Po-30 Hiroshi Teramoto (Kansai University, Japan)
Reproducing Reaction Route Map on the Shape Space from its Quotient by Complete Nuclear PermutationInversion Group
7Po-31* Moe Murata (Yokohama City University, Japan)
Molecular Dynamics Simulations for Analysis of Substituent Effects in Self-Assembled Gear-Shaped
Amphiphile Molecules with/without Methyl Groups
7Po-32 Kenji Okada (Osaka University, Japan)
Low-lying excited states of fused-ring diphenoquinones and their potential applications to singlet fission
molecules
7Po-33 Osamu Takahashi (Hiroshima University, Japan)
Structure of aqueous ethanol solution: Soft X-ray emission spectroscopy measurements and theoretical
calculations
7Po-34* Marina Mizuno (Hokkaido University, Japan)
Development of Circularly Polarized Luminescent Materials with Axially Chiral Binaphthyl Framework Basedon Theoretical Calculations of Their Excited States
7Po-35* Wataru Yoshida (Osaka University, Japan)
Theoretical study on charge density distributions of cationic multimers of π-conjugated molecules
7Po-36 Hiroki Uratani (Kyoto University, Japan)
Kinetics of thermally activated delayed fluorescence in amorphous aggregates: effects of structural disorder
7Po-37 Yuichi Tanaka (Nagoya University, Japan)
Electrode potential effect on the formation process and stability of SEI film in lithium-ion batteries
7Po-38* Hikaru Tanaka (Gifu University, Japan)
Nuclear quantum effect on aromaticity: A path integral molecular dynamics study
7Po-39* Mitsuhiro Nishida (Osaka University, Japan)
Theoretical study of heteroatom substitution effect on current-voltage characteristics of polyacenes
7Po-40* Seiya Tsuchida (Osaka University, Japan)
Theoretical studies on electronic structures of open-shell π-extended pentalenes
7Po-41* Ryota Sugimori (Osaka University, Japan)
Calculations of magnetic response properties of π-stacked dimers of antiaromatic molecules.
7Po-42* Tomohito Shinozuka (Kyoto University, Japan)
Computational study on the enhancement of the negative second hyperpolarizability in mixed-valencemolecules

7Po-43 Takashi Kawakami (RIKEN, Japan)
Theoretical studies on magnetic interactions in trinuclear manganese complexes by UNO CAS-based methods
7Po-44* Yuika Baba (Japan Womens University , Japan)
Electronic State of Sumanene Derivative Bowl-Shaped Molecules
7Po-45 Yuriko Ono (Hokkaido University, Japan)
Anharmonic vibrational state computations to reveal disappearance mechanism of the fundamental peak of
noble gas complex
7Po-46* Keisuke Sasaki (Osaka University, Japan)
Theoretical Study on Redox Control of Paddlewheel-type Diruthenium Complexes by Introducing π-electronGroups7Po-47* Mitsuhiro Bandai (Ibaraki University, Japan)
Evaluation of the effects of mutations in Cp*Rh(III) complex-linked artificial metalloenzyme NitrobindinHLHCp*Rh(III) by MD simulation
7Po-48 Tomoki Nakayoshi (Hiroshima City University, Japan)
Computational estimation of the activation energy for the peptide-bond flip induced by active-center
reduction of plant-type ferredoxin
7Po-49* Mio Takakuwa (Yokohama City University, Japan)
Theoretical study on hydrogen-bonded structures of the green fluorescent protein with multi-component
density functional theory
7Po-50* Ayaka Sato (University of Tsukuba, Japan)
Theoretical analysis of the electronic and geometrical structures of the active center of a high-potential ironsulfur protein and its influence from surrounding amino acids
7Po-51 Koichi Miyagawa (University of Tsukuba, Japan)
Relative stability and electronic structure in the S1 state of the CaMn4O5 cluster of the PSII by DFT and CC
calculations
7Po-52 Kizashi Yamaguchi (Osaka University, Japan)
Theory of Chemical Bonds in Metalloenzyme XXV ―OEC of PSII―
7Po-53 Kowit Hengphasatporn (University of Tsukuba, Japan)
FMO-Guided Design of Darunavir Analogs as HIV-1 Protease Inhibitors
7Po-54* Haruka Yotsuya (Nagoya University, Japan)
Structural regulation of hemoglobin by the histidine protonation state depending on pH: a theoretical analysis
7Po-55* Koki Adachi (Waseda University, Japan)
Molecular dynamics study on the roles of K-loop of KIF1A in the binding to microtubule
7Po-56 Koichi Yamashita (Yokohama City University, Japan)
Optical Properties and Defect Structures of Double Perovskite Cs2SnGeI6

7Po-57* Tomoya Iwashita (Kyushu University, Japan)
The Decomposition of Friction Coefficients for Analysis of Solvation Effects on Diffusion Coefficients
7Po-58 Kazuaki Kuwahata (Yokohama City University, Japan)
Nuclear quantum effect in the phase transition from Ice VII to Ice X
7Po-59 Deepak Ojha (Tohoku University, Japan)
Vibrational Dynamics of Liquid Water in an External Field
7Po-60* Nan He (Tokyo Metropolitan University, Japan)
DFT and CASPT2 studies of Fe-catalyzed coupling reaction: Effect of electron correlation
7Po-61* Kai Oshiro (Hokkaido University, Japan)
Mechanistic study of the alkali tolerance mechanism of H2SO4/Fe_CeO2 catalyst for NH3-SCR
7Po-62* Tomohisa Yonemori (Osaka University, Japan)
Theoretical investigation on the role of moisture in the process of CO oxidation reaction byAu/Polyoxometalate catalyst
7Po-63 Wei-Chih Chen (Providence University, Taiwan)
Effect of Alkali Metal Ions on the Reduction Mechanism of Phosphinous Acid-Ligated Pd(II) Precatalysts inSuzuki-Miyaura Cross-Coupling Reactions
7Po-64* Noriyuki Takai (Hokkaido University, Japan)
Electronic theory analysis of Pd-catalyzed cross-coupling reaction based on reactive orbital energy theory
7Po-65 Tatsushi Ikeda (The University of Tokyo, Japan)
Long-Range Proton and Hydroxide Ion Transfer Dynamics at Water/CeO2 Interface in Nanosecond Regime:
Molecular Dynamics Simulations with Neural Network Potential
7Po-66* Kota Oishi (The University of Tokyo, Japan)
Computational analysis of Al site-directing ability of organic structure-directing agents in FER and CHA
zeolites
7Po-67* Takaaki Endo (The University of Tokyo, Japan)
Free energy analysis of nitrile hydration reaction using cerium oxide catalysts
7Po-68* Tomoya Kanno (The University of Tokyo, Japan)
Grand Canonical Monte Carlo Simulations for Hydrogen Adsorption on Metal Surfaces with Neural Network
Potentials
7Po-69* Yuta Kataoka (The University of Tokyo, Japan)
Calculation of hydrogen diffusion coefficients on metal surfaces using density functional based potential
7Po-70* Narumi Fujiwara (Japan Womens University , Japan)
Theoretical study on reaction mechanism of water splitting process on Cobalt-Oxo Cubane Clusters

7Po-71 Azusa Muraoka (Japan Womens University , Japan)
Charge Separation Process in PTB7/BTAx Nonfullerene Organic Solar Cells
7Po-72* Yuzuka Minami (Japan Womens University , Japan)
Comparison of Charge Transfer Distance in PDCBT/BTA Non-Fullerene Organic Solar Cells
7Po-73* Luxuan Guo (KU Leuven, Belgium)
Computational Modelling of Microscopic Reactivity of Phenylferrate Ions
7Po-74 Motoji Sakai (Nagoya University, Japan)
Learning Organo-Transition Metal Catalyzed Reactions by Graph Neural Networks
7Po-75* Lian Duan (Unversity of Tsukuba, Japan)
Convolutional Neural Network Model for Predictive Screening of Cyclic Peptides in Drug Design andDevelopment
7Po-76* Ryosuke Sasaki (Waseda University, Japan)
Utilization of image recognition for chemical experiments toward development of automated electroniclaboratory notebook
7Po-77 Philippe Gantzer (Hokkaido University, Japan)
Representation of Reaction Networks by Generative Topographic Mapping
7Po-78* Takuya Isoda (Waseda University, Japan)
A Feasibility Study of Symbolic Regression Algorithms for Chemical Laws
7Po-79* Seonghwan Kim (KAIST, Korea)
Reliable generative AI for Chemical reaction exploration
7Po-80 Dmitry Zankov (Hokkaido University, Japan)
Multi-Instance learning approach to the modeling of enantioselectivity of conformationally flexible organic
catalysts
7Po-81* Jun Hyeong Kim (Korea Advanced Institute of Science and Technology, Korea)
Discovery of Thermally Activated Delayed Fluorescence Materials Using the Deep Generative Model
7Po-82* Ryoya Kondo (Hokkaido University, Japan)
Development of Information Theoretical Analysis Based on Spatial Heterogeneity for Raman HISTOLOGY
7Po-83 Changduk Yang (UNIST, Korea)
Universal Volatile Additives to Realize Polymer Batch Insensitive Organic Solar Cells
7Po-84 Supanida Piyayotai (King Mongkuts University of Technology Thonburi , Thailand)
Predicting small molecule bioactivity with machine intelligence
7Po-85* Akanksha Mishra (Babasaheb Bhimrao Ambedkar University, India)
Illuminating the Path of Inhibited Acetylcholinesterase by Unravelling the Dynamics of Biochemical Pathwaysof CNS