Detailed Schedule
October 13
Plenary Lectures (Room 1):
- Opening Ceremony, 16:00-16:40 (Chair: Wenjian Liu)
- David Clary, Schrödinger, Born and Kohn: Pioneers in Theoretical Chemical Physics, 16:40-17:25 (Chair: William Miller)
- Hiroshi Nakatsuji, Theoretical Chemistry Based on the Exact Solutions of the Scaled Schrödinger Equation, 17:25-18:10 (Chair: Wenjian Liu)
October 14
Plenary Lectures (Room 1):
- Martin Head-Gordon, MP2 Made Better and Faster? Recent Developments in Regularization and Local Correlation, 08:30-09:15 (Chair: Daniel Crawford)
- Odile Eisenstein, Nucleophilic Addition: Input from computations from the Felkin-Anh rule to the Grignard reaction, 09:15-10:00 (Chair: Zhigang Shuai)
| Time | Speaker | Topic | Chair | |
|---|---|---|---|---|
| R.1/S.1 | 10:30-11:00 | William Miller | Classical Molecular Dynamics Simulations of Electronically Non-Adiabatic Processes | Wolfgang Domcke |
| R.1/S.1 | 11:00-11:30 | Jeremy Richardson | Breaking down the barrier between the quantum and classical worlds | |
| R.1/S.1 | 11:30-12:00 | Jian Liu | Nonadiabatic Field: A Conceptually New Approach for Nonadiabatic Dynamics | |
| R.1/S.1 | 13:30-14:00 | Nancy Makri | Small Matrix Path Integral Methods for Quantum Dynamics | William Miller |
| R.1/S.1 | 14:00-14:30 | Jiushu Shao | Quantum evolution represented by Brownian motion: Theory and applications | |
| R.1/S.1 | 14:30-15:00 | Michael Thoss | Simulation of quantum dynamics and transport using the hierarchical equations of motion method | |
| R.1/S.1 | 15:00-15:30 | Zhonghan Hu | On the Stability of Path Integral Molecular Dynamics Simulations | |
| R.1/S.1 | 16:00-16:30 | Benjamin Levine | Ultrafast Dynamics on Many Electronic States | Jian Liu |
| R.1/S.1 | 16:30-17:00 | Chaoyuan Zhu | Global Switching Trajectory Surface Hopping Molecular Dynamics Simulation with TDDFT Potential Energy Surfaces | |
| R.1/S.1 | 17:00-17:30 | Zhenggang Lan | Nonadiabatic Dynamics, Time-Resolved Pump-Probe Spectra and Machine Learnings | |
| R.1/S.1 | 17:30-18:00 | Amber Jain | Can classical simulations sense conical intersections? | |
| R.2/S.3 | 10:30-11:00 | Lucia Reining | Design principles for functionals based on systematic expansions | Weitao Yang |
| R.2/S.3 | 11:00-11:30 | Jianwei Sun | Unveiling the Origins of DFT Errors in Open-Shell d- and f-Electron Compounds: An Analysis of SCAN's Performance in Addressing Self-Interaction Error and Strong Correlation, with Enhanced SIE Reduction within Semilocal Approximations | |
| R.2/S.3 | 11:30-12:00 | Yang Yang | Constrained Nuclear-Electronic Orbital (CNEO) Framework: Describing Hydrogen-Related Chemistry with Energy Surfaces Incorporating Nuclear Quantum Effects | |
| R.2/S.10 | 13:30-14:00 | Steven Lopez | Machine-learning-accelerated photodynamics simulations in complex environments towards new materials and medicines | Jonathan Hirst |
| R.2/S.10 | 14:00-14:30 | Sungnam Park | Deep learning model for predicting optical properties of organic molecules in solutions | |
| R.2/S.10 | 14:30-15:00 | Alexei Kananenka | Machine-learning for Quantum Dissipative Dynamics | |
| R.2/S.10 | 15:00-15:30 | Weiluo Ren | Recent Progress in Neural Network-based Quantum Monte Carlo | |
| R.2/S.2 | 16:00-16:30 | Shuhua Li | Block-correlated Coupled Cluster Methods for Strongly Correlated Systems | Piotr Piecuch |
| R.2/S.2 | 16:30-17:00 | Debashree Ghosh | Quantum chemistry methods to study strongly correlated systems: from variational to machine learning approaches | |
| R.2/S.2 | 17:00-17:30 | Haibo Ma | New quantum chemical approaches based on renormalized modes/states for large strongly correlated systems | |
| R.3/S.6 | 10:30-11:00 | Trond Saue | Beyond the Dailey-Townes model: chemical information from the electric field gradient | Yi Luo |
| R.3/S.6 | 11:00-11:30 | Hui Li | Developing Local Quantum Vibration Embedding Framework for Multi-dimensional Vibrational Spectra | |
| R.3/S.6 | 11:30-12:00 | Wanzhen Liang | The Behaviors of Molecules in Strong Coupling Regimes | |
| R.3/S.7 | 13:30-14:00 | Sergey Kozlov | Role of Metal-Oxide Interfaces in Catalysis | Jun Li |
| R.3/S.7 | 14:00-14:30 | Ming Lei | Mechanism-based organometallic catalyst design: a hole in the ice | |
| R.3/S.7 | 14:30-15:00 | Núria López | Simulations in electrocatalysis | |
| R.3/S.7 | 15:00-15:30 | Alexander Bagger | Data-driven symbiosis between computations & experiments for electrochemical reactions | |
| R.3/S.7 | 16:00-16:30 | Karoliina Honkala | Modeling electrocatalytic interfaces via advanced DFT calculations | Xiaojing Liu |
| R.3/S.7 | 16:30-17:00 | Evgeny Pidko | Condition-Dependent Energy Landscape of Catalytic Paths for Activity and Stability Control | |
| R.3/S.7 | 17:00-17:30 | Jun Li | Atomically Precise Heterogeneous Catalysis with Graphdiyne-Supported Metal Clusters | |
| R.3/S.7 | 17:30-18:00 | Jia Zhang | Density Functional Theory Studies for CO2 Conversion to Value-added Chemicals | |
| R.4/S.4 | 10:30-11:00 | Masato Kobayashi | Recent advances in divide-and-conquer quantum chemistry: toward large scale and beyond | Edward Valeev |
| R.4/S.4 | 11:00-11:30 | Kaori Fukuzawa | Fragment molecular orbital calculations for biomolecules | |
| R.4 | 12:50-13:20 | Xiaojie Wu | Advanced Scientific Computation on Cloud: Exploring the Future of Chemistry | ByteDance |
| R.4/S.11 | 13:30-14:00 | Troy van Voorhis | Bootstrap Embedding | Tianyu Zhu |
| R.4/S.11 | 14:00-14:30 | Emmanuel Fromager | Density matrix embedding theory: A density (matrix) functional perspective | |
| R.4/S.11 | 14:30-15:00 | Hong Jiang | Orthogonal and non-orthogonal local orbitals based quantum embedding approach to strongly correlated systems | |
| R.4/S.11 | 15:00-15:30 | Marco Govoni | Exploration of the Optical Properties of Point Defects in Semiconductors and Insulators using Time-dependent Density Functional Theory and Quantum Embedding Methods | |
| R.4/S.9 | 16:00-16:30 | Xiaocheng Zeng | Computer-Aided Nanoscience Research: Nanoice, Superhydrophobicity, and Topological Wetting State | De-en Jiang |
| R.4/S.9 | 16:30-17:00 | Jinlan Wang | Machine Learning Material Design and Synthesis for Small Datasets | |
| R.4/S.9 | 17:00-17:30 | Sergey Levchenko | Deriving catalyst design strategies from computational data using artificial intelligence | |
| R.4/S.9 | 17:30-18:00 | Zhongyuan Lu | Approaching Larger Spatial and Temporal Scales in Polymer Simulations | |
| R.5/S.12 | 10:30-11:00 | Giuseppe Barca | Fast Quantum Chemistry on Multi-GPU Architectures: Achievements and Future Directions | Daniel Crawford |
| R.5/S.12 | 11:00-11:30 | Yingjin Ma | "Chemical reactions" between HPC/AI and RGs | |
| R.5/S.12 | 11:30-12:00 | Wei Hu | Discontinuous Galerkin Hartree-Fock calculations for predicting accurate electronic structures of mesoscopic-scale metal-semiconductor junctions with millions of atoms | |
| R.5/S.6 | 13:30-14:00 | Yi Luo | Molecular response under a highly confined electromagnetic field | Leticia Gonzalez |
| R.5/S.6 | 14:00-14:30 | Héléne Bolvin | Modeling paramagnetic NMR | |
| R.5/S.6 | 14:30-15:00 | Mathieu Linares | VeloxChem: Science and education-enabling platform for quantum molecular modeling | |
| R.5/S.6 | 15:00-15:30 | Qiang Shi | Chemical dynamics from the hierarchical equations of motion method: Methodology developments and applications | |
| R.5/S.6 | 16:00-16:30 | Leticia Gonzalez | Disentangling spectroscopic signals with trajectory surface-hopping methods based on vibronic coupling methods | Robert Berger |
| R.5/S.6 | 16:30-17:00 | Bing Gu | Exact Ab-Initio Conical Intersection Dynamics | |
| R.5/S.6 | 17:00-17:30 | Elke Fasshauer | Electronic decay process spectra including nuclear degrees of freedom | |
| R.5/S.6 | 17:30-18:00 | Attila Császár | MARVEL, SNAPS, and hubs | |
| R.6/S.14 | 10:30-11:00 | Shubin Liu | Harnessing Chemical Understanding with Wave Function Theory, Density Functional Theory, Machine Learning, and Quantum Computers | Yuxiang Bu |
| R.6/S.14 | 11:00-11:30 | Dongxia Zhao | Frontier Electron Density to characterize the molecular interaction and reactivity | |
| R.6/S.14 | 11:30-12:00 | Thijs Stuyver | Efficiently learning activation energies with ML models augmented with Valence Bond reactivity theory derived descriptors | |
| R.6/S.8 | 13:30-14:00 | Qiang Cui | Analysis of allostery in a transcription factor using molecular simulations and machine learning | Nadia Elghobashi-Meinhardt |
| R.6/S.8 | 14:00-14:30 | Peter Kekenes-Huskey | Characterization of intrinsic disorder in actin-binding LIM protein 1 | |
| R.6/S.8 | 14:30-15:00 | Sichun Yang | Integrative biophysics of ERalpha allosteric interactions and disruption | |
| R.6/S.5 | 16:00-16:30 | Zhendong Li | Searching for Less Entangled Orbitals | Zhenyu Li |
| R.6/S.5 | 16:30-17:00 | Junxu Li | Toward Perturbation Theory Methods on Quantum Computers |
Poster Session: Refer to the conference guide.
October 15
Plenary Lectures (Room 1):
- Weitao Yang, ∆SCF Excited-State Approach: Theoretical Foundation, Linear Conditions for Fractional Charges, and Physical Meaning of Orbital Energies, 08:30-09:15 (Chair: Xin Xu)
- Anna Krylov, Quantum Chemistry of Core-level States, 09:15-10:00 (Chair: Peter Surjan)
| Time | Speaker | Topic | Chair | |
|---|---|---|---|---|
| R.1/S.2 | 10:30-11:00 | Claudia Filippi | Beyond energy: Expanding quantum Monte Carlo with derivatives | Haibo Ma |
| R.1/S.2 | 11:00-11:30 | Alex Thom | Stochastic Approaches to Quantum Chemistry | |
| R.1/S.2 | 11:30-12:00 | Janus Juul Eriksen | Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set | |
| R.1/S.1 | 13:30-14:00 | Donghui Zhang | Towards a quantitatively accurate universal potential for water | Michael Thoss |
| R.1/S.1 | 14:00-14:30 | Tucker Carrington | An MCTDH collocation method with more points than basis functions: obviating integrals | |
| R.1/S.1 | 14:30-15:00 | Françoise Remacle | Electronic coherences built by an attopulse control electron-nuclei entanglement and the forces on the nuclei | |
| R.1/S.1 | 15:00-15:30 | Oriol Vendrell | Vibrational, vibronic and electronic quantum dynamics with the MCTDH approach | |
| R.1/S.1 | 16:00-16:30 | Chun-Wei Pao | Multiscale Molecular Simulations of Microstructure of Ultraelastic Chemically Complex Metals | Tucker Carrington |
| R.1/S.1 | 16:30-17:00 | Jianshu Cao | Transfer Tensor Method and Applications to Cavity Polaritons | |
| R.1/S.1 | 17:00-17:30 | Seogjoo Jang | Fermi's Golden Rule rates for exciton transfer and nonradiative decay processes | |
| R.1/S.1 | 17:30-18:00 | Yi Zhao | Charge/energy transfer in organic aggregates simulated from stochastic Schrödinger equation | |
| R.2/S.3 | 10:30-11:00 | Xin Xu | Doubly hybrid functionals: From molecules to extended materials | James Patrick Lewis |
| R.2/S.3 | 11:00-11:30 | Pina Romaniello | Optical Spectra of periodic systems from ab-initio theories | |
| R.2/S.3 | 11:30-12:00 | Xiao Zheng | Developing machine-learning-corrected density functionals free from error cancellation | |
| R.2/S.2 | 13:30-14:00 | Katarzyna Pernal | Basis set error-corrected multireference random phase approximations for the correlation energy | Jiří Pittner |
| R.2/S.2 | 14:00-14:30 | Jae Woo Park | Multireference perturbation methods for exploring potential energy surfaces | |
| R.2/S.2 | 14:30-15:00 | Ágnes Szabados | Perturbation-adapted PT (PAPT): Analysis and Extension to the Multi-reference Level | |
| R.2/S.2 | 15:00-15:30 | Yang Guo | Recent developments in multi-reference methods with large active space | |
| R.2/S.3 | 16:00-16:30 | Andrew Teale | DFT reaction barriers: An adiabatic-connection perspective | Emmanuel Fromager |
| R.2/S.3 | 16:30-17:00 | Igor Ying Zhang | Toward Efficient and Unified Treatment of Static and Dynamic Correlations in Generalized Kohn-Sham Density Functional Theory | |
| R.2/S.3 | 17:00-17:30 | Fenglong Gu | TDDFT/TDHF Methods Based on Non-Orthogonal Localized Molecular Orbitals and Its Applications | |
| R.2/S.3 | 17:30-18:00 | James Patrick Lewis | FIREBALL2020: A Revitalized Paradigm for DFT Molecular Dynamics | |
| R.3/S.10 | 10:30-11:00 | Pavlo O. Dral | Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models | Arif Ullah |
| R.3/S.10 | 11:00-11:30 | Jing Ma | Deep Learning of Stability of Ligand-protected Gold Nanoclusters | |
| R.3/S.10 | 11:30-12:00 | Zhou Lin | Machine Learned Electronic Structures and Optical Properties for Organic Semiconductors | |
| R.3/S.7 | 13:30-14:00 | Anastassia Alexandrova | Interfacial fluxionality in electrocatalysis: in and out of equilibrium | Weixue Li |
| R.3/S.7 | 14:00-14:30 | Hai Xiao | Potential Dependence in Oxygen Evolution Reaction | |
| R.3/S.7 | 14:30-15:00 | Nicola Gaston | Liquid metals as dynamic systems for atomically-precise control | |
| R.3/S.7 | 15:00-15:30 | Natalie Gelfand | Integrative biochemical and simulation analysis of haloalkane dehalogenase mutants engineered by generative AI | |
| R.3/S.8 | 16:00-16:30 | Jin Wang | Landscape and flux theory of biological systems | Steven Schwartz |
| R.3/S.8 | 16:30-17:00 | Nadia Elghobashi-Meinhardt | Nature's strategy for small molecule capture and reduction: Investigating chemistry in iron-containing enzymes using quantum mechanics/molecular mechanics (QM/MM) and broken symmetry | |
| R.3/S.8 | 17:00-17:30 | Wei Zhuang | Towards Understanding the Mechanism of the Ultrafast Dynamics of Water Hydrogen Bonding Network in Bulk and Interfaces | |
| R.3/S.8 | 17:30-18:00 | Yiqin Gao | Developing a molecular simulation package in connection with AI tools | |
| R.4/S.8 | 10:30-11:00 | Jin Yong Lee | Identification and Isomerization of Histidine Tautomers in Amyloid beta Peptides | Qiang Cui |
| R.4/S.8 | 11:00-11:30 | Munir Salomao Skaf | MassCCS: Collision-Cross Section Calculations for Macromolecular Assemblies | |
| R.4/S.8 | 11:30-12:00 | Yi Wang | Exploring plant enzyme conformations and dynamics via MD simulations | |
| R.4 | 12:50-13:20 | Shuguang Chen | MattVerse: Battery Design Automation (BDA) for new energy industry | MattVerse |
| R.4/S.9 | 13:30-14:00 | David Beljonne | Transient delocalization in conjugated organic materials | Linjun Wang |
| R.4/S.9 | 14:00-14:30 | Zhigang Shuai | A unified picture for carrier transport in organic semiconductors | |
| R.4/S.9 | 14:30-15:00 | Daniel Escudero | Modelling intersystem crossing processes in thermally activated delayed fluorescence materials | |
| R.4/S.9 | 15:00-15:30 | Aijun Du | Computational Design of New Materials for Electronics, Energy and Environmental Applications | |
| R.4/S.9 | 16:00-16:30 | Wenjie Dou | Floquet non-adiabatic dynamics for strong light-matter interactions near metal surfaces | Aijun Du |
| R.4/S.9 | 16:30-17:00 | Linjun Wang | Mixed Quantum-Classical Nonadiabatic Dynamics Methods and Applications to Large-Scale Semiconducting Materials | |
| R.4/S.9 | 17:00-17:30 | Elena Besley | Crystal embedded multi-reference study of strongly correlated materials | |
| R.4/S.9 | 17:30-18:00 | Xiaojun Wu | Visible-light-driven Overall Water Splitting with Covalent Organic Frameworks | |
| R.5/S.13 | 10:30-11:00 | Anastasia Borschevsky | Relativistic couple cluster investigations of atomic properties of the heavies elements | Xiaosong Li |
| R.5/S.13 | 11:00-11:30 | Edit Mátyus | Bound-state relativistic quantum electrodynamics: a perspective for precision physics with atoms and molecules | |
| R.5/S.13 | 11:30-12:00 | Agustín Aucar | Role of spin-orbit effects in the relationship between NMR shielding and nuclear spin-rotation tensors | |
| R.5/S.6 | 13:30-14:00 | Trygve Helgaker | A variational reformulation of molecular properties in electronic-structure theory | Attila Császár |
| R.5/S.6 | 14:00-14:30 | Sonia Coriani | In silico spectroscopy on classic and hybrid quantum computers | |
| R.5/S.6 | 14:30-15:00 | Daniel Crawford | Reduced-Scaling Coupled-Cluster Theory in the Frequency and Time Domains | |
| R.5/S.6 | 15:00-15:30 | Michal Repisky | Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Pump-Probe Spectroscopic Processes | |
| R.5/S.11 | 16:00-16:30 | Tianyu Zhu | Towards Systematic Many-Body Treatment of Excited-State Phenomena in Solids | Troy van Voorhis |
| R.5/S.11 | 16:30-17:00 | William Glover | Modelling photoinduced charge transfer with polarizable embedding | |
| R.6/S.14 | 10:30-11:00 | Yuxiang Bu | Dynamics Chemistry for the Excited Systems: A Combined Ab-Initio Molecular dynamics and Machine Learning Simulation Strategy | Shubin Liu |
| R.6/S.14 | 11:00-11:30 | Peifeng Su | Energy decomposition analysis method for qualitative and quantitative interpretations | |
| R.6/S.10 | 13:30-14:00 | Jonathan Hirst | AI4Green: An open source ELN for green and sustainable chemistry | Milica Todorović |
| R.6/S.10 | 14:00-14:30 | Jacqueline Cole | Data-driven Materials Science for Energy Sustainability | |
| R.6/S.10 | 14:30-15:00 | Guido von Rudorff | Quantum Alchemy: Treating Chemical Space with perturbations | |
| R.6/S.10 | 15:00-15:30 | Miao Liu | Atomly.net: Paving a data-centric high-way for materials science | |
| R.6/S.12 | 16:00-16:30 | Hujun Qian | Success of Treating Topological Dynamic Propagation in Polymer System with 1D Ising Model: A Novel Full-Scale Dynamics-Preserved Coarse-Grained Polymer Model | Edward Valeev |
| R.6/S.12 | 16:30-17:00 | Steven Kirk | The QuantVec Software Suite for Next-Generation QTAIM | |
| R.6/S.12 | 17:00-17:30 | Zikuan Wang | New opportunities of photophysics and photochemistry studies using the BDF program | |
| R.6/S.12 | 17:30-18:00 | Jingxiang Zou | MOKIT: an open-source package that combines the strengths of existing quantum chemistry software |
Poster Session: Refer to the conference guide.
October 16
Plenary Lectures (Room 1):
- Yundong Wu, Accurate and Effective Studies of Peptide Conformations and Protein-Peptide Interactions, 08:30-09:15 (Chair: Yiqin Gao)
- Laura Gagliardi, Localized Active Spaces and Quantum Embedding for Molecular and Periodic Systems, 09:15-10:00 (Chair: Trygve Helgaker)
| Time | Speaker | Topic | Chair | |
|---|---|---|---|---|
| R.1/S.7 | 10:30-11:00 | Jun Cheng | AI acceleration of AIMD simulation of dynamic catalysis | Anastassia Alexandrova |
| R.1/S.7 | 11:00-11:30 | Christopher Stein | Cluster embedding and a grand-canonical hybrid explicit/implicit solvation model for computational catalysis | |
| R.1/S.7 | 11:30-12:00 | Qian Peng | A Theoretical Perspective of Spin control on Iron-catalyzed reactions | |
| R.2/S.10 | 10:30-11:00 | Lipeng Chen | Efficient simulation of photo-induced dynamics processes and their spectroscopic characterization | Pavlo O. Dral |
| R.2/S.10 | 11:00-11:30 | Jin Wen | Ultrafast Dynamics Simulations Accelerated by Machine Learning Models | |
| R.2/S.10 | 11:30-12:00 | Arif Ullah | AI4Science: Quantum dissipative dynamics in the age of machine learning | |
| R.3/S.9 | 10:30-11:00 | Momoji Kubo | Concerted Phenomena on Chemical Reactions at Nano-Scale and Mechanics at Meso-Scale in Friction and Wear Processes Revealed by Large-Scale Molecular Dynamics Simulations | Weiqiao Deng |
| R.3/S.9 | 11:00-11:30 | De-en Jiang | Understanding and predicting superionic Li-ion transport in amorphous halides | |
| R.3/S.9 | 11:30-12:00 | Karsten Reuter | Out of the Crystalline Comfort Zone: Tackling Working Interfaces with Machine Learning | |
| R.4/S.4 | 10:30-11:00 | Edward Valeev | Reduced-scaling coupled-cluster method using cluster-specific virtuals | Haibo Ma |
| R.4/S.4 | 11:00-11:30 | John Herbert | Open-source framework for community validation of fragment-based quantum chemistry | |
| R.5/S.11 | 10:30-11:00 | Christoph Jacob | Combining the Many-Body Expansion and Subsystem-DFT | William Glover |
| R.5/S.11 | 11:00-11:30 | Michele Pavanello | Making and breaking electronic structures: lessons from embedding and machine learning | |
| R.5/S.11 | 11:30-12:00 | Dingshun Lv | Towards realistic simulation of material with Ab initio quantum embedding method | |
| R.6/S.5 | 10:30-11:00 | Rahul Maitra | Dynamic Ansatz Construction Utilizing Generative Machine Learning for Molecular Energetics in Noisy Quantum Hardware | Zhendong Li |
| R.6/S.5 | 11:00-11:30 | Zhenyu Li | Quantum Algorithms for Electronic Structure Calculations | |
| R.6/S.5 | 11:30-12:00 | Yuchen Wang | Simulating Open Quantum System Dynamics on NISQ Computers with Generalized Quantum Master Equations |
October 17
Plenary Lectures (Room 1):
- Eberhard Gross, Non-adiabaticity from First Principles: The Exact Factorization, 08:30-09:15 (Chair: Edward Valeev)
- Jiali Gao, Multistate Density Functional Theory and Applications, 09:15-10:00 (Chair: Shuhua Li)
| Time | Speaker | Topic | Chair | |
|---|---|---|---|---|
| R.1/S.1 | 10:30-11:00 | Zlatko Bačić | Water Trimer: Intermolecular Vibration-Tunneling States and Low-Frequency Spectrum from High-Dimensional Quantum Calculations | Mark Tuckerman |
| R.1/S.1 | 11:00-11:30 | Yijing Yan | Dissipatons as generalized Brownian particles in open quantum systems | |
| R.1/S.1 | 11:30-12:00 | Jiří Vaníček | Vibronic spectra at nonzero temperatures from coherence thermofield dynamics | |
| R.1/S.1 | 13:30-14:00 | Mark Tuckerman | Synthesizing first-principles simulation, machine learning, and experimental strategies for the design and analysis of a new class of high-performance battery electrolytes exploiting the Grotthuss structural diffusion mechanism | Hao Wang |
| R.1/S.1 | 14:00-14:30 | Maxim Gelin | Ab-initio doorway-window methods for the simulation of nonlinear spectroscopic signals | |
| R.1/S.1 | 14:30-15:00 | Samantha Jenkins | Ultrafast Processes: A Next Generation QTAIM Interpretation | |
| R.1/S.1 | 15:00-15:30 | Michał Tomza | Quantum control of ultracold atom-ion and atom-molecule collisions | |
| R.1/S.3 | 16:00-16:30 | Ilaria Ciofini | Tuning Range Separated Hybrids for the description of excited states | Igor Ying Zhang |
| R.1/S.3 | 16:30-17:00 | Cheol Ho Choi | Advancements in MRSF-TDDFT: Addressing the Limitations of DFT/TDDFT | |
| R.1/S.3 | 17:00-17:30 | Eduard Matito | Modern density functional approximations are ill-designed to compute molecular properties | |
| R.1/S.3 | 17:30-18:00 | Bruno Senjean | Density Functional Theory on Quantum Computers | |
| R.2/S.7 | 10:30-11:00 | Luigi Cavallo | NHC-cracker: A Platform for the Engineering of N-Heterocyclic Carbenes for Diverse Chemical Applications | Sergey Kozlov |
| R.2/S.7 | 11:00-11:30 | Weixue Li | Heterogenous Catalysis by Interpretable Machine Learning | |
| R.2/S.7 | 11:30-12:00 | Andrew Rappe | Stretching the limits of surface reactivity: mechanochemistry and topological catalysis | |
| R.2/S.2 | 13:30-14:00 | Piotr Piecuch | Converging High-Level Coupled-Cluster Energetics with Semi-Stochastic, CIPSI-Driven, and Adaptive CC(P; Q) Methods | Pierre-François Loos |
| R.2/S.2 | 14:00-14:30 | Feiwu Chen | Recent progress on the multireference electronic structure theory | |
| R.2/S.2 | 14:30-15:00 | Katharina Boguslawski | Alternative coupled cluster methods based on electron-pair theories | |
| R.2/S.2 | 15:00-15:30 | Jiří Pittner | DMRG-tailored coupled cluster method in the 4c-relativistic domain | |
| R.2/S.2 | 16:00-16:30 | Mark R. Hoffmann | Downfolding in Atomic and Molecular Electronic Structure | Katarzyna Pernal |
| R.2/S.2 | 16:30-17:00 | Mihály Kállay | Basis-set limit correlation energies for large molecules with density-based basis-set corrections | |
| R.2/S.2 | 17:00-17:30 | Thomas Jagau | Complex-scaled electronic-structure methods for nonradiative decay processes | |
| R.2/S.2 | 17:30-18:00 | Ke Liao | Quantum-information-based orbital optimization, energy-filtered excited states and electron dynamics within the coupled cluster framework | |
| R.3/S.3 | 10:30-11:00 | Wei Wu | Multireference density functional theory with valence bond methods | Ilaria Ciofini |
| R.3/S.3 | 11:00-11:30 | Chen Li | Improving Density Functional Approximations through Exact Constraints and Exact Wave Function | |
| R.3/S.3 | 11:30-12:00 | Timothy Gould | Accurate ΔSCF from ensemble density functional theory | |
| R.3/S.7 | 13:30-14:00 | Zhipan Liu | Machine-Learning Atomic Simulation Resolves Active Site for Selective Ethene Epoxidation on Silver | Jun Cheng |
| R.3/S.7 | 14:00-14:30 | Mikhail V. Polynski | Advancing Realism in Catalytic Models: Modeling Active Sites on Nanoparticles | |
| R.3/S.7 | 14:30-15:00 | Jilai Li | Electronic Effects on Gas-Phase C-H Bond Activations by Cluster Oxides and Metal Carbides: The Methane Challenge | |
| R.3/S.7 | 15:00-15:30 | Xiaojing Liu | Theoretical Design of Energy Catalysis | |
| R.3/S.13 | 16:00-16:30 | André Severo Pereira Gomes | Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculations | Eugene DePrince |
| R.3/S.13 | 16:30-17:00 | Jing Su | Theoretical Studies of Coordination Structures and Electronic Spectra of Cm3+ Species at the Mineral-Water Interface | |
| R.3/S.13 | 17:00-17:30 | Minori Abe | Development and Application of a Relativistic CASPT2/RASPT2 Program based on the DIRAC software | |
| R.4/S.4 | 10:30-11:00 | Michael Dolg | From crystalline solids to molecules: the incremental scheme for ab initio electron correlation energy estimates | Shuhua Li |
| R.4/S.4 | 11:00-11:30 | Yuriko Aoki | Recent development of elongation method and its applications toward functional designs | |
| R.4 | 12:50-13:20 | Jun Jiang | 理实交融的机器化学家平台 | AI-Chem |
| R.4/S.8 | 13:30-14:00 | Steven Schwartz | Transition Path Sampling studies of the evolution of reactions in enzymes | Yaoqi Zhou |
| R.4/S.8 | 14:00-14:30 | Jing Huang | Identifying Most Probable Transition Path with Constant Advance Replicas | |
| R.4/S.8 | 14:30-15:00 | Wenning Wang | Molecular Mechanism of Channel Transport: from Synthetic Channels to Protein | |
| R.4/S.8 | 16:00-16:30 | Yaoqi Zhou | RNA-MobiSeq: Deep mutational scanning and mobility-based selection for RNA 2D & 3D structure inference | Wei Zhuang |
| R.4/S.8 | 16:30-17:00 | Pietro Faccioli | Physiological and Pharmacological Role of Protein Folding Pathways | |
| R.4/S.8 | 17:00-17:30 | Hao Wang | Modeling and analyzing long-time dynamics in complex systems | |
| R.4/S.8 | 17:30-18:00 | Jun Gao | Multi-Scale Simulation of Photosynthesis System | |
| R.5/S.6 | 10:30-11:00 | Robert Berger | Computational spectroscopy for precision experiments: From electroweak to quantum electrodynamical effects | Trygve Helgaker |
| R.5/S.6 | 11:00-11:30 | Christoph van Wüllen | Quantum Chemical Calculation of 193Ir Mössbauer Spectra | |
| R.5/S.9 | 13:30-14:00 | Weiqiao Deng | Digital-intellectual Materials Design | Yuchen Ma |
| R.5/S.9 | 14:00-14:30 | Krzysztof Szalewicz | Reliable predictions of crystal structures entirely from first principles | |
| R.5/S.9 | 14:30-15:00 | Dongwook Kim | Chemical stabilities of OLED materials in the excited states: A DFT study | |
| R.5/S.5 | 16:00-16:30 | Xiao Yuan | Quantum computational chemistry | Junxu Li |
| R.5/S.5 | 16:30-17:00 | Zixuan Hu | A general quantum algorithm for simulating open quantum dynamics | |
| R.6/S.12 | 10:30-11:00 | Qiming Sun | GPU Acceleration in PySCF | Wei Hu |
| R.6/S.12 | 11:00-11:30 | Youliang Zhu | A molecular dynamics simulation software for polymers | |
| R.6/S.10 | 13:30-14:00 | Guanhua Chen | Improving the Accuracy of Density Functional Theory via Δ-learning and Machine-learning Exact Exchange-correlation Functional | Jacqueline Cole |
| R.6/S.10 | 14:00-14:30 | Jun Jiang | A Data Driven Robotic AI-Chemist | |
| R.6/S.10 | 14:30-15:00 | Milica Todorović | Active Learning for Surface Adsorption Chemistry |
Poster Session: Refer to the conference guide.
October 18
Plenary Lecture (Room 1):
- Closing Ceremony, 10:30-11:15 (Chair: Wenjian Liu)
| Time | Speaker | Topic | Chair | |
|---|---|---|---|---|
| R.1/S.2 | 08:30-09:00 | Pierre-François Loos | Green's function methods for quantum chemistry | Yang Guo |
| R.1/S.2 | 09:00-09:30 | Andreas Grüneis | Resolving shortcomings of CCSD(T) theory for metals and large molecules | |
| R.1/S.2 | 09:30-10:00 | Zhenhua Chen | Diabatic electronic-structure theory: method development and its applications in analyzing chemical reactivity | |
| R.2/S.3 | 08:30-09:00 | Juan Felipe Huan Lew-Yee | Towards efficient calculations of strongly correlated systems with Natural Orbital Functional Theory | Haibo Ma |
| R.2/S.3 | 09:00-09:30 | Neil Qiang Su | Hierarchically Correlated Orbital Functional Theory | |
| R.2/S.3 | 09:30-10:00 | Dennis Salahub | Towards ML- and QML-accelerated discovery of catalytic materials and mechanisms | |
| R.3/S.10 | 08:30-09:00 | Dongqing Wei | AIDD and drug candidates by super-computing: Anti-Aging, Cancer and Covid-19 | Jin Wen |
| R.3/S.10 | 09:00-09:30 | Hanshi Hu | Ab initio molecular dynamics simulation of fullerene-like and graphene-like uranyl materials | |
| R.3/S.10 | 09:30-10:00 | Lin Shen | Long Short-Term Memory Networks for Surface Hopping Dynamics Simulations of Photochemical Reactions | |
| R.4/S.11 | 08:30-09:00 | Matthew Hermes | LASSIS: a general model space recipe for two-step diagonalization of multimetallic molecular wave functions | Hong Jiang |
| R.4/S.11 | 09:00-09:30 | Tomasz A. Wesolowski | Approximating the bi-functional of the nonadditive kinetic potential for Frozen-Density Embedding Theory based multi-level simulations | |
| R.4/S.11 | 09:30-10:00 | Lyudmila Slipchenko | TBA | |
| R.5/S.13 | 08:30-09:00 | Eugene DePrince | Relativistic Equation-of-Motion Coupled-Cluster for Single and Double Ionization | André Severo Pereira Gomes |
| R.5/S.13 | 09:00-09:30 | Xiaoyan Cao | Pseudopotential Studies on the Complexation of Uranyl with Fluoride | |
| R.5/S.13 | 09:30-10:00 | Xiaosong Li | Over-destabilization vs. over-stabilization in theoretical analysis of f-orbital covalency | |
| R.6/S.14 | 08:30-09:00 | Krzysztof Szalewicz | Remembering Bogumil Jeziorski and his breakthrough insights in theory of intermolecular forces | Odile Eisenstein |
| R.6/S.14 | 09:00-09:30 | Piotr Piecuch | Remembering Professor Josef Paldus: Pioneer of Modern Electronic Structure Theory and Caring Mentor, Educator, and Friend | |
| R.6/S.14 | 09:30-10:00 | Hui Li | Remembering Professor Auchin Tang: Pioneer and Founder of Modern Theoretical Chemistry in China and Outstanding Educator |
Main Organizer
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