:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Xiao, Huahua, Zhang, Xu, Zhao, Mingbin, Shi, Congling
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2604.19812
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization
by: Qiao, Anjie, et al.
Published: (2025)

AUGUR, A flexible and efficient optimization algorithm for identification of optimal adsorption sites
by: Kouroudis, Ioannis, et al.
Published: (2024)

Systematic partitioning of proteins for quantum-chemical fragmentation methods using graph algorithms
by: Wolter, Mario, et al.
Published: (2020)

Molecular docking via quantum approximate optimization algorithm
by: Ding, Qi-Ming, et al.
Published: (2023)

Towards chemical accuracy for chemi- and physisorption with an efficient density functional
by: Kothakonda, Manish, et al.
Published: (2024)

Large-eddy simulation of turbulent spray flames: Effects of scalar correlation and enthalpy reduction in flamelet modeling
by: Wang, Dong, et al.
Published: (2024)

Physics-informed active learning for accelerating quantum chemical simulations
by: Hou, Yi-Fan, et al.
Published: (2024)

An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
by: Lara, Anthony O., et al.
Published: (2025)

Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
by: Li, Rui, et al.
Published: (2026)

Charge-transport enhanced by the quantum entanglement in the Photosystem II reaction center
by: Li, Ling-Fang, et al.
Published: (2024)

A large language model system for the field of chemical engineering technology
by: Zhang, Heng, et al.
Published: (2025)

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
by: Asadchev, Andrey, et al.
Published: (2024)

Optimizing reaction and transport fluxes in temperature gradient-driven chemical reaction-diffusion systems
by: Loukili, Mohammed, et al.
Published: (2024)

Finite elements and moving asymptotes accelerate quantum optimal control -- FEMMA
by: He, Mengjia, et al.
Published: (2025)

Time evolving matrix product operator (TEMPO) method in a non-diagonal basis set based on derivative of the path integral expression
by: Zhang, Shuocang, et al.
Published: (2024)

A Kaczmarz-inspired approach to accelerate the optimization of neural network wavefunctions
by: Goldshlager, Gil, et al.
Published: (2024)

Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
by: Jahani, Seyedehdelaram, et al.
Published: (2025)

Orbital optimization of large active spaces via AI-accelerators
by: Legeza, Örs, et al.
Published: (2025)

Parallel accelerated electron paramagnetic resonance spectroscopy using diamond sensors
by: Huang, Zhehua, et al.
Published: (2025)

Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions
by: Nakano, Kousuke, et al.
Published: (2026)

Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework
by: Wu, Xiaojie, et al.
Published: (2024)

Physics-based inverse modeling of battery degradation with Bayesian methods
by: Philipp, Micha C. J., et al.
Published: (2024)

The generalized method of separation of variables for diffusion-influenced reactions: Irreducible Cartesian tensors technique
by: Traytak, Sergey D.
Published: (2024)

Balancing chemical equations: form the perspective of Hilbert basis
by: Zhang, Zeying, et al.
Published: (2024)

Optimal defence strategy for chemical industry park cyber–physical systems: An improved logit dynamic evolutionary game‐theoretic method
by: Yihong Huang, et al.
Published: (2025)

Local thermal probe in a one-dimensional chain: An efficient dissipaton-based approach
by: Qi, Hao-Yang, et al.
Published: (2026)

Spin parameter optimization for spin-polarized extended tight-binding methods
by: Moradi, Siyavash, et al.
Published: (2024)

Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework
by: Delesma, Francisco A., et al.
Published: (2023)

An accurate and efficient framework for modelling the surface chemistry of ionic materials
by: Shi, Benjamin X., et al.
Published: (2024)

Constructing accurate and efficient general-purpose atomistic machine learning model with transferable accuracy for quantum chemistry
by: Chen, Yicheng, et al.
Published: (2024)

Quantum Flow algorithm: quantum simulations of chemical systems using reduced quantum resources and constant depth quantum circuits
by: Jayee, Bhumika, et al.
Published: (2026)

Accuracy of reaction coordinate based rate theories for modelling chemical reactions: insights from the thermal isomerization in retinal
by: Ghysbrecht, Simon, et al.
Published: (2023)

Generating candidates in global optimization algorithms using complementary energy landscapes
by: Slavensky, Andreas Møller, et al.
Published: (2024)

Short-range $Δ$-Machine Learning: A cost-efficient strategy to transfer chemical accuracy to condensed phase systems
by: Mészáros, Bence Balázs, et al.
Published: (2025)

Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework
by: Li, Rui, et al.
Published: (2024)

Quantum dynamics evolution predicted by the long short-term memory network in the photosystem II reaction center
by: Zhao, Zi-Ran, et al.
Published: (2024)

A deep learning model for chemical shieldings in molecular organic solids including anisotropy
by: Kellner, Matthias, et al.
Published: (2025)

Ehrenfest dynamics accelerated with SPEED
by: Scheidegger, Alan, et al.
Published: (2025)

Freeze-and-release direct optimization method for variational calculations of excited electronic states
by: Schmerwitz, Yorick L. A., et al.
Published: (2025)

Pre-trained knowledge elevates large language models beyond traditional chemical reaction optimizers
by: MacKnight, Robert, et al.
Published: (2025)