Qiming Sun
- Recent developments in the P<scp>y</scp>SCF program package
2020/07/09 by Qiming Sun, Xing Zhang, Samragni Banerjee +53 · 160 citations
Chemical Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Machine Learning in Materials Science
- The Python-based Simulations of Chemistry Framework (PySCF)
2017/01/27 by Qiming Sun, Timothy C. Berkelbach, Sun, Qiming +21 · 99 citations
Materials Science · Physics and Astronomy · Engineering · #Machine Learning in Materials Science #Advanced Chemical Physics Studies #Surface Chemistry and Catalysis
- Libcint: An efficient general integral library for Gaussian basis functions
2014/12/01 by Qiming Sun, Sun, Qiming · 24 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Atomic and Subatomic Physics Research #Chemical Physics (physics.chem-ph) #FOS: Physical sciences
- Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models
2019/06/22 by Guangyong Chen, Pengfei Chen, Chen, Guangyong +21 · 11 citations
Materials Science · Computer Science · Biochemistry, Genetics and Molecular Biology · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Metabolomics and Mass Spectrometry Studies
- Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework
2024/07/12 by Rui Li, Qiming Sun, Li, Rui +5 · 9 citations
Chemistry · #Various Chemistry Research Topics
- Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework
2024/04/15 by Xiaojie Wu, Qiming Sun, Wu, Xiaojie +25 · 8 citations
Computer Science · Engineering · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Innovative Microfluidic and Catalytic Techniques Innovation #Machine Learning in Materials Science #Parallel Computing and Optimization Techniques #Quantum Physics (quant-ph)
- Subnanometer Bimetallic Platinum–Zinc Clusters in Zeolites for Propane Dehydrogenation
2020/04/07 by Qiming Sun, Ning Wang, Qiyuan Fan +18 · 5 citations
Chemical Engineering · Materials Science · Chemistry · #Catalysis and Oxidation Reactions #Catalytic Processes in Materials Science #Zeolite Catalysis and Synthesis
- Lactylation stabilizes TFEB to elevate autophagy and lysosomal activity
2024/04/04 by Yewei Huang, Gan Luo, Kesong Peng +13 · 25 citations
Medicine · Biochemistry, Genetics and Molecular Biology · #Autophagy in Disease and Therapy #Ubiquitin and proteasome pathways #Cellular transport and secretion
- Towards A Transferable Acceleration Method for Density Functional Theory
2025/09/30 by Zhe Liu, Liu, Zhe, Yuyan Ni +9 · 2 citations
Engineering · #Artificial Intelligence (cs.AI) #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Phase Equilibria and Thermodynamics
- Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
2025/06/07 by Zhichen Pu, Qiming Sun, Pu, Zhichen +1 · 3 citations
Materials Science · Computer Science · Biochemistry, Genetics and Molecular Biology · #Machine Learning in Materials Science #Parallel Computing and Optimization Techniques #Protein Structure and Dynamics