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西北高原生物研究所 [39]
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Structural and electronic properties of Ta
2
O
5
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
  |  
收藏
  |  
浏览/下载:33/0
  |  
提交时间:2021/12/01