The PDF version of the conference manual can be downloaded here.
Scientific Program
| Monday, November 24, 2025, Lobby of Yifu Building, XMU | |
| 14:30-19:00 | Registration |
| Tuesday, November 25, 2025, Room 202 Lujiaxi Building (2nd floor), XMU | |
| 08:45-09:00 | Opening Remark & Photo |
| Session I | Chair: Wei Wu |
| 09:00-09:50 | Neil Qiang Su (China) |
| Hierarchically Correlated Orbital Functional theory: Theory, Algorithms, and Functionals | |
| 09:50-10:40 | Min-Cheol Kim (Korea) |
| Density Functional Theory for Catalysis and Electrocatalysis | |
| 10:40-11:00 | Tea Break |
| Session II | Chair: Hiromi Nakai |
| 11:00-11:50 | Chen Li (China) |
| Localized Orbital Scaling Correction to Linear-response Time-dependent Density Functional Approximations | |
| 11:50-12:40 | Airi Kawasaki (Japan) |
| Geminal-Based Wavefunctions for Strongly Correlated Electron Systems | |
| 12:40-13:30 | Lunch BOX |
| Session III | Chair: Jin Yong Lee |
| 13:30-14:20 | Hyungjun Kim (Korea) |
| Quantum Interference in Singlet Exciton Fission | |
| 14:20-15:10 | Jaehoon Jung (Korea) |
| Enolate as A Key Ingredient in the Formation of Highly Ordered OH-functionalized Graphene | |
| 15:10-16:00 | Tea Break & Poster Session |
| Session IV | Chair: Shuhua Li |
| 16:00-16:50 | Masato Kobayashi (Japan) |
| Tackling Strong Electron Correlation via Divide-and-conquer Approaches | |
| 16:50-17:40 | Wei Li (China) |
| Accurate Treatment of Large and Strongly Correlated Systems: From Fragmentation Approaches to Block-Correlated Coupled-Cluster Theory | |
| 17:40-18:30 | Chinami Takashima (Japan) |
| Divide-and-Conquer Method Using Two-particle Reduced Density Matrix to Incorporate Static Corrlation | |
| 18:30-20:00 | Dinner |
| Wednesday, November 26, 2025, Room 202 Lujiaxi Building (2nd floor), XMU | |
| Session V | Chair: Yi Zhao |
| 08:45-09:35 | Jiajun Ren (China) |
| Quantum Dynamcs Algorithms for Electron-Vibration Coupled Systems: Tensor Network and Quantum Computing | |
| 09:35-10:25 | Yasuhiro Ikabata (Japan) |
| Theoretical Investigation for Understanding Electronic Structure of Minimum Energy Conical Intersection | |
| 10:25-10:45 | Tea Break |
| Session VI | Chair: Wanzhen Liang |
| 10:45-11:35 | Seunghoon Lee (Korea) |
| Simulating X-ray Spectra of Transition-Metal Sulfide Systems | |
| 11:35-12:25 | Dong Yeon Kim (Korea) |
| Interdisciplinary Applications of Computational Chemistry in Materials Science | |
| 12:25-13:30 | Lunch BOX |
| Thursday, November 27, 2025, Room 202 Lujiaxi Building (2nd floor), XMU | |
| Session VII | Chair: Wenjian Liu |
| 08:45-09:35 | Enhua Xu (Japan) |
| Tensor-product Bitstring Selected Configuration Interaction | |
| 09:35-10:25 | Chen Zhou (China) |
| Valence Bond Theory for Strongly correlated Systems | |
| 10:25-10:45 | Closing Remark |
Poster Program
| Monday, November 25, 2025, 15:10-16:00, 1st floor of Lujiaxi Building, XMU | ||
| P-01 | Shengyang Cai | Unraveling the Catalytic Mecanism and Substrate Slectivity of HDAC10: A Dual-Filter Approach of Polyamine Deacetylation |
| P-02 | Jinji Cao | New Insights into Li+/Mg2+ Separation by A CNT Model Membrane via Coupling High-throughput Simulations and Machine Learning |
| P-03 | Yuxinxin Chen | UAIQM – the Ultimate Solution to the Universal AI Models for Atomistic Simulations beyond DFT |
| P-04 | Siyuan Gao | Phonon-Mediated Ultrafast Energy- and Momentum- Resolved Hole Dynamics in Monolayer Black Phosphorus |
| P-05 | Guoyan Ge | Theoretical Simulations of Steady-State and Time-Resolved X-Ray Absorption Spectroscopy for Complex Systems |
| P-06 | Qiuyue Ge | Exciton Dynamics in Edge-on ZnPc–F8ZnPc System: Insights from Quantum Simulations |
| P-07 | Fanhong Han | Multireference Block-Correlated Coupled Cluster Theory with up to Five-pair Correlation |
| P-08 | Takuya Hashimoto | Development of Gaussian Charge Distributed Harmonic Solvation Model |
| P-09 | Jinming Hu | Aitomia: AI Agents for Autonomous AI-Driven Atomistic Simulations |
| P-10 | Jingxin Hu | Construction of fused BN-heterocycles via boron atom insertion: DFT insights into the Lewis acid–base (BBr3/NEt3) cooperative mechanism and selectivity |
| P-11 | Xunkun Huang | Time-Dependent Kohn−Sham Electron Dynamics Coupled with Nonequilibrium Plasmonic Response via Atomistic Electromagnetic Model |
| P-12 | Ryuto Kambara | Theoretical Study on Dynamically Hidden Reaction Path: Dissociation of C+ from Doubly Ionized OCS |
| P-13 | Baotao Kang | Revealing Common Nature of O And S Doping in Enhancing the Oxygen Electrocatalytic Performance of FeN4 |
| P-14 | Zhihao Lan | Variational Quantum Simulation of Time-Local Quantum Master Equations via Quantum Jump |
| P-15 | Nannan Li | MXenes Enhance Electrocatalytic Water Electrolysis of NiFe Layered Double Hydroxides through Bifunctional Heterostructuring |
| P-16 | Xiayuan Liux | Multi-Scale Mechanisms Reveal the Synergistic Strategy of Remote Mutations in MPH Enzyme for Enhancing Stability and Activity |
| P-17 | Tairen Long | Rational Design of Transition Metal-Phosphorus Dual-Atom Catalysts in Defective h-BN for CO2 Hydrogenation and Cycloaddition |
| P-18 | Xingyuan Lu | PyMEDA: A Unified Python Framework for Multiscale Energy Decomposition Analysis |
| P-19 | Ruitong Ma | A Theoretical Study on the Mechanism of Strain-Regulated Oxygen Evolution Reaction Performance of RuO2 |
| P-20 | Gen Ogawa | Divide-and-Conquer MP2 for Periodic Systems |
| P-21 | Rei Oshima | Unitary Matrix Optimization in Quantum Chemistry with Givens Rotation and Error Backpropagation |
| P-22 | Cheng Peng | Theoretical Insights into Exchange Coupling Interactions in Two Biomimetic Mixed-Valence Manganese Complexes: A DMRG Study |
| P-23 | Xinyu Sun | Efficient Evaluation of Spin-Orbit Couplings in Single-Molecule Magnets Using DMRG within the DMET Framework |
| P-24 | Yingqi Tang | Insights into Proton Transfer Dynamics in Histidine Tautomers of Amyloid-β (1-40) |
| P-25 | Xinyu Tong | Theoretical Study of Linearly Fused Imide-functionalized Thienoacenes and Universal Machine Learning Potentials for Excited States |
| P-26 | Xuerong Wang | A Template-Based Automatic Fragmentation Algorithm for Generalized Energy-Based Fragmentation Approach |
| P-27 | Xun Wu | Development of High-Accuracy Diabatization Methods Based on Valence Bond Theory |
| P-28 | Dongxu Xie | Theoretical Study on Graphdiyne-Supported Cyclo[16/18] Carbon for Application in Lithium-Ion Batteries |
| P-29 | Yuchuan Xu | Electronic Absorption and Circular Dichroism Spectra of One-Dimensional Bay-Substituted Chiral PDIs: Effects of Intermolecular Interactions, Vibronic Coupling, and Aggregate Size |
| P-30 | Jun Yu | Rationally Computational Engineering Diisopropyl Fluorophosphatase for Novichok A234 Detoxification |
| P-31 | Suxin Yu | A Deep Learning-Based Framework for Valence Bond Structure Selection and Weight Prediction |
| P-32 | Yabing Zeng | Triplet-Triplet Conversion Mediated by Spin-Orbit Coupling: A Diabatic Perspective of Ru(bpy)32+ |
| P-33 | Huizhu Zhang | Adiabatic-to-Diabatic Analysis Method for Multi-State Systems |
| P-34 | Miaorun Zhang | AuI Complexes with Planar Tetracoordinate Carbon and Their Catalytic Activity for the Rearrangement of Allylic Acetates: A Computational Study |
| P-35 | Yueyang Zhang | Intermolecular Dispersion Interactions: Low-Rank Algorithms and Energy Decomposition |
| P-36 | Hangjing Zheng | Effective Two-State Model Based on Adiabatic-to-Diabatic Transformation and Its Applications |
| P-37 | Jingxiang Zou | MOKIT: An Open-Source Framework for Interoperability Among Quantum Chemistry Packages |