Poster sessions will be integrated throughout the conference to facilitate scientific communication and interdisciplinary exchange among participants.
Poster Preparation
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Recommended poster dimensions: 90 cm (W) × 120 cm (H) (portrait orientation).
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Poster printing: Participants are responsible for printing their own posters prior to the conference. The Local Supporting Team does NOT provide on-site poster-printing services. If you prefer to have your poster printed in Beijing, several printing shops are available near the campus.
Poster Display
Each accepted poster (we accepted all submissions on the conference website) has been assigned a poster board number.
P01 Youhao Shang
Geometric Phase Effect in Imaginary-Time Path Integral
P02 You Li
Using a weighted and chopped rectangular collocation method with contracted bases to compute vibrational spectra without quadrature
P03 Deshan Li
Simulation of Vibrationally-resolved Photoionization Spectra of Ketohydroperoxide Compounds
P04 Anna Carpenter
Modelling thermal spin-crossover with machine-learned force fields
P05 Dmitry Makhov
Direct simulations of ultrafast molecular dynamics with ab initio multiple cloning approach
P06 Alfred Stonelake
Excited Triplet States during Organofluorine Molecular Dynamics upon Electron-Impact — A Study of Electronic Structure and Molecular Fragmentation
P07 Akramova Karina Temurovna
Theoretical Study of Intermediate Stages of Iodide Lead Perovskite Crystal Growth
P08 Yilin Fang
New Insights into Thermal Transport in ε‑CL-20 Revealed by Machine-Learned Potentials and Mode-Projection Analysis
P09 Xingqing Li
Stabilizing Delocalized Charge-Transfer State in Anthraquinone-Centered TADF Emitters for Enhanced Reactive Oxygen Species Production
P10 Chou-Hsun Yang
The Quality of Transition Current Densities Derived from Gaussian Basis
P11 Yifan Yang
Intriguing Electronic Structures of C8 and C12 Carbon Rings
P12 Lingyu Zhang
Markov State Models Reveal the Impact of Bridge Rigidity on the Folding Kinetics, Spectroscopic Properties, and Assembly Behavior of Dinuclear Platinum(II) Complexes
P13 Ke Li
Disentangling Cation-Polyanion Coupling in Solid Electrolytes: Which Anion Motion Dominates Cation Transport?
P14 Chi Nok Ng
Cause of Energy Non-Conservation in Coupled Trajectory Mixed Quantum Classical Dynamics
P15 Xulin Gong
Unexpected Kinetic Preference of the I− + CH2O + H Dissociation Channel in the Gas-Phase O− + CH3I Reaction
P16 Ming Zhang
Gas-phase ultrafast electron diffraction: Ab initio calculation and the application in probing valence electron dynamics
P17 Anat Lina Hornreich Litman
GPU-Accelerated Stochastic DFT with Langevin Dynamics
P18 Yi-Li Bi
Methods and apparatus for real-time simulation of nuclear fusion plasma based on a lightweight physics engine
P19 Luo Huixia
Visualizing ππ∗-Initiated Photodissociation and Nonadiabatic Relaxation in Nitromethane with Ultrafast Electron Diffraction
P20 Linhao Wang
Implementing Hybrid-LR-TDDFT in the Plane-Wave Basis and Handling the Dipole Operator in the Velocity Gauge
P21 Yi Shi
Restoring Nonlocal Quantum Interference in Density Functionals
P22 XINBAO LIU
Seeing Electron Viscosity in Action: Real-Time TDCDFT Beyond ALDA
P23 Kanyarat Rueangboon
Triplet excited state generation, photophysics vs photochemistry decay paths: non-adiabatic dynamics of DITFB and benzene aggregates.
P24 David David
Sample-Based Quantum Diagonalization approach for transition-metal complexes in gas phase and implicit-solvent
P25 Ye Li
Density Functionals Guided by Exact Constraints: Applications in Linear-response TDDFT
P26 Guo Wenyu
Rational Design of Donor-Acceptor (D-A) Type B/N-Doped Conjugated Macrocycles for Optoelectronic Functional Materials
P27 Junhong Li
Tensorization over Factorization: Rethinking Permutation Invariant Polynomial-Based Potential Energy Surfaces in JAX
P28 Mingyu You
Physics-Informed Active Sampling and Model Transfer for a Spectroscopic-Accuracy 12D Water Dimer Potential Energy Surface
P29 Yuchuan Xu
Vibronic Spectra of Chiral Aggregate in Optical Cavities
P30 Saylankin Konstantin Konstantinovich
Theoretical study of MoS2FAPbI3 interface structure
P31 Yunyu Wu
Charge transfer in low-energy collisions of ground and metastable states of C+ ions with H2 molecules
P32 Nidhi Tiwari
Understanding the Scope of Oxide-doped Molten CaCl2 in Dry Reforming of Methane
P33 Ziang Li
Implementation and Applications of Spin-Dependent Real-Time TDDFT in PWDFT
P34 Pavel Maslov
Barrier-Aware Machine-Learned Potentials for Interstitial Defect Migration in Diamond
P35 Siyu Bu
Atomistic Nonadiabatic Reaction Rates from Mean-Field Path Integrals
P36 Amit Daniely
Photochemical Pathways in Astronomically Relevant Ices: A Computational Study of Singlet Oxygen Reactions with C1 and C2 Hydrocarbons
P37 Mateus Bergami
Structural Disorder and Molecular Packing Effects on the Electronic Properties of Y6 Bulk Films
P38 Tai Wang
Noncollinear Tensor TDA for Spin-Pure Potential Energy Surfaces
P39 Bingqi Li
Nonadiabatic Field with Novel Hill Window Functions on Quantum Phase Space
P40 Sutanuka Manna
Radical Localization and Hole Transfer in CcP:Cc Protein Complex
P41 Chunlei Yang
Quantum tunneling effects on hydrogen transport in lanthanum trihydrides
P42 Hao Li
Angle-Resolved Signatures of Shape Resonances in He* + Ar Penning Ionization
P43 Jiayang Xu
Investigating Sympathetic Cooling Effects with Machine Learning of Electric Potential Fields
P44 Zhiqiang Li
Vibronically and spin-orbit coupled diabatic potentials for the Cl(2P)+CH4→HCl+CH3 reaction
P45 Bokun Fan
Wavepacket Correction between Reactant and Product Coordinates without Applying Absorbing Potential
P46 Cunxi Gong
Entanglement structure of the dynamical phases in the sub-Ohmic spin-boson model
P47 Xun Wu
Development of High-Accuracy Diabatization Methods Based on Valence Bond Theory
P48 Cong Wang
Lee-Yang Zeros and Path Integral Molecular Dynamics of Indistinguishable Particles
Posters should be mounted on the designated poster board in the Building C, B2 Hall, in accordance with the assigned number. Participants are kindly requested to have their posters in place before the scheduled poster session.
Poster Awards
To recognize outstanding poster presentations, Poster Awards will be presented with the generous sponsorship of ACS Publications, Chinese Journal of Chemical Physics, International Journal of Quantum Chemistry, and Communications in Computational Chemistry.
The Poster Session is set during 17:00-18:00, July 28. Participants who wish to be considered for the Poster Awards are kindly requested to be present at their posters during the judging period to facilitate discussions with the judging committee.
All poster presenters are encouraged to participate in the competition for these awards.