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OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources (vol 11, 1156891, 2023) 期刊论文
FRONTIERS IN CHEMISTRY, 2023, 卷号: 11, 页码: 1
作者:  Wu, Zhikun;  Shang, Honghui;  Wu, Yangjun;  Zhang, Zhongcheng;  Liu, Ying;  Zhang, Yuyang;  Ouyang, Yucheng;  Cui, Huimin;  Feng, Xiaobing
收藏  |  浏览/下载：15/0  |  提交时间：2023/12/04
OpenCL  DFPT  GPU  optimization  heterogeneous  
OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources 期刊论文
FRONTIERS IN CHEMISTRY, 2023, 卷号: 11, 页码: 15
作者:  Wu, Zhikun;  Shang, Honghui;  Wu, Yangjun;  Zhang, Zhongcheng;  Liu, Ying;  Zhang, Yuyang;  Ouyang, Yucheng;  Cui, Huimin;  Feng, Xiaobing
收藏  |  浏览/下载：15/0  |  提交时间：2023/12/04
OpenCL  DFPT  GPU  optimization  heterogeneous  
An Efficient Modern Strategy to Screen Drug Candidates Targeting RdRp of SARS-CoV-2 With Potentially High Selectivity and Specificity 期刊论文
FRONTIERS IN CHEMISTRY, 2022, 卷号: 10, 页码: 13
作者:  Zhang, Haiping;  Gong, Xiaohua;  Peng, Yun;  Saravanan, Konda Mani;  Bian, Hengwei;  Zhang, John Z. H.;  Wei, Yanjie;  Pan, Yi;  Yang, Yang
收藏  |  浏览/下载：33/0  |  提交时间：2022/12/07
antiviral agent  RdRp  compound specificity estimation  virtual screening  tubeimoside III  
HepParser: An Intelligent Software Program for Deciphering Low-Molecular-Weight Heparin Based on Mass Spectrometry 期刊论文
FRONTIERS IN CHEMISTRY, 2021, 卷号: 9, 页码: 13
作者:  Wang, Hui;  Wang, Yu;  Hou, Meijie;  Zhang, Chunming;  Wang, Yaojun;  Guo, Zhendong;  Bu, Dongbo;  Li, Yan;  Huang, Chuncui;  Sun, Shiwei
收藏  |  浏览/下载：45/0  |  提交时间：2021/12/01
LMWHs  mass spectrometry  glycosaminoglycans  isotopic distribution  computational method  
Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals 期刊论文
FRONTIERS IN CHEMISTRY, 2020, 卷号: 8, 页码: 6
作者:  Shang, Honghui;  Yang, Jinlong
收藏  |  浏览/下载：24/0  |  提交时间：2021/12/01
MP2  NAO  real-space  Hartree–  Fock  periodic system