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• 西北高原生物研究所 [39]
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• OAI收割 [129]
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• 期刊论文 [131]
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• 2023 [3]
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• 2021 [9]
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• 物理化学 [3]
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浏览/检索结果: 共134条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择提交时间升序提交时间降序发表日期升序发表日期降序题名升序题名降序作者升序作者降序 Structural and electronic properties of Ta2O5 with one formula unit 期刊论文  OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 230 作者:  Tong, Yangwu;  Tang, Huimin;  Yang, Yong   |  收藏  |  浏览/下载：10/0  |  提交时间：2023/11/17 Ta2O5  Structure Search  Elementary Building Block  DFT Calculations   OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources 期刊论文  OAI收割 FRONTIERS IN CHEMISTRY, 2023, 卷号: 11, 页码: 15 作者:  Wu, Zhikun;  Shang, Honghui;  Wu, Yangjun;  Zhang, Zhongcheng;  Liu, Ying   |  收藏  |  浏览/下载：9/0  |  提交时间：2023/12/04 OpenCL  DFPT  GPU  optimization  heterogeneous   Quantum chemistry insight into the interactions of 1,3-diisopropoxycalix[4]arenecrown-6 with alkali metal cations: Structure, selectivity, and solvation 期刊论文  OAI收割 JOURNAL OF MOLECULAR LIQUIDS, 2023, 卷号: 370, 页码: 9 作者:  Xing, Huifang;  Meng, Qiyu;  Yang, Liangrong;  Chen, Congmei;  Liu, Huizhou   |  收藏  |  浏览/下载：18/0  |  提交时间：2023/02/24 BPC6  Alkali metal cations  DFT  IGMH  Selectivity  Solvation   Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks 期刊论文  OAI收割 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 页码: 15 作者:  Tahir, Muhammad N.;  Zhu, Tong;  Shang, Honghui;  Li, Jia;  Blum, Volker   |  收藏  |  浏览/下载：15/0  |  提交时间：2022/12/07 First-principles study of phase transition of BaF2 under high pressue 期刊论文  OAI收割 ACTA PHYSICA SINICA, 2022, 卷号: 71, 期号: 1, 页码: 8 作者:  Tian Cheng;  Lan Jian-Xiong;  Wang Cang-Long;  Zhai Peng-Fei;  Liu Jie   |  收藏  |  浏览/下载：22/0  |  提交时间：2022/04/11 first-principles  BaF2  phase transition  hysteresis   A classical density functional approach to depletion interaction of Lennard-Jones binary mixtures 期刊论文  OAI收割 COMMUNICATIONS IN THEORETICAL PHYSICS, 2022, 卷号: 74, 期号: 3, 页码: 35602 作者:  Chen, Yue;  Chen, Wei;  Chen, Xiaosong   |  收藏  |  浏览/下载：21/0  |  提交时间：2023/01/16 EQUATION-OF-STATE  MEAN SPHERICAL APPROXIMATION  FREE-ENERGY MODEL  PERTURBATION-THEORY  FLUID MIXTURE  FORCES  NONUNIFORM  SEPARATION  SOLUTE   Interaction and Mechanism between Imidazolium Ionic Liquids and the Zwitterionic Amino Acid Tyr: a DFT Study 期刊论文  OAI收割 ACTA PHYSICO-CHIMICA SINICA, 2021, 卷号: 37, 期号: 10, 页码: 10 作者:  Wu, Zhiwei;  Ding, Weilu;  Zhang, Yaqin;  Wang, Yanlei;  He, Hongyan   |  收藏  |  浏览/下载：66/0  |  提交时间：2021/08/31 Ionic liquids  Zwitterionic amino acid  Interaction and mechanism  Hydrogen bond effect  Van der Weals effect   Many-core acceleration of the first-principles all-electron quantum perturbation calculations 期刊论文  OAI收割 COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 267, 页码: 8 作者:  Shang, Honghui;  Duan, Xiaohui;  Li, Fang;  Zhang, Libo;  Xu, Zhiqian   |  收藏  |  浏览/下载：36/0  |  提交时间：2021/12/01 Density-functional perturbation theory  Many-core architecture  Linear scaling  MPI  Numeric atomic orbitals   Prediction of the Liquid-Liquid Extraction Properties of Imidazolium-Based Ionic Liquids for the Extraction of Aromatics from Aliphatics 期刊论文  OAI收割 JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021, 卷号: 61, 期号: 7, 页码: 3376-3385 作者:  Yu, Tianhao;  Olsson, Emilia;  Lian, Guoping;  Liu, Lei;  Huo, Feng   |  收藏  |  浏览/下载：49/0  |  提交时间：2021/08/31 Controlled synthesis and Raman study of a 2D antiferromagnetic P-type semiconductor: alpha-MnSe dagger 期刊论文  OAI收割 NANOSCALE, 2021, 页码: 12 作者:  Li, Ningning;  Zhu, Leilei;  Shang, Honghui;  Wang, Feng;  Zhang, Yu   |  收藏  |  浏览/下载：33/0  |  提交时间：2021/12/01