Zeyin Yan

Senior Research Fellow
Southern University of Science and Technology

Research Affiliate
Lung Wa CHUNG Group

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Contact:
Department of Chemistry
Southern University of Science and Technology
1088 Xueyuan Avenue
Shenzhen 518055
P.R. China

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Computer Code

Fortran

ONIOM-based Quantum refinement code
related works:
Multiscale Quantum Refinement Approaches for Metalloproteins
Accelerating Reliable Multiscale Quantum Refinement of Protein-Drug Systems Enabled by Machine Learning

Cluster Model to compute Density Matrix from Crystal 14, other properties are also added
related works:
Reconstruction of momentum density and determination of oneelectron reduced density matrix
Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO3 using polarized neutron dffraction and magnetic Compton scattering data
Development of a joint refinement model for the spin-resolved one-electron reduced density matrix using different data sets

Python

D2AF: GitHub, PyPI
related work:
An efficient and flexible approach for local distortion: distortion distribution analysis enabled by fragmentation

Matlab

MATLAB GUI for drawing electron density maps (Crystal, Gaussian), Density matrix, Moyal, Compton Profile, Moment dnesnsity reconstruction

Gaussian externals

Externals to other programs and some tools for Gaussian computations