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Discovery and Mechanism Study of SARS-CoV-2 3C-like Protease Inhibitors with a New Reactive Group
期刊论文
OAI收割
JOURNAL OF MEDICINAL CHEMISTRY, 2023, 页码: 18
作者:
Ren, Pengxuan
;
Li, Hui
;
Nie, Tianqing
;
Jian, Xiaoqin
;
Yu, Changyue
  |  
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2023/10/17
Study on Vibrational Spectra of Cypermethrin Based on Density Functional Theory
期刊论文
OAI收割
SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 卷号: 43, 期号: 5, 页码: 1381-1386
作者:
Liang Xiao-rui
;
Cong Jing-xian
;
Li Yin
;
Liu Jie
;
Jin Liang-jie
  |  
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2024/01/26
Cypermethrin
Density functional theory
Infrared spectroscopy
Raman spectroscopy
Long eccentricity forcing of the Late Pliensbachian to Early Toarcian (Jurassic) terrestrial wildfire activities in the Tarim Basin, northwestern China
期刊论文
OAI收割
PALAEOGEOGRAPHY PALAEOCLIMATOLOGY PALAEOECOLOGY, 2023, 卷号: 613, 页码: 14
作者:
Qiu, Ruoyuan
;
Fang, Linhao
;
Lv, Peizong
;
Jiang, Fujie
;
Zhang, Xinzhi
  |  
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2023/12/29
Cyclostratigraphy
Jurassic
PAHs
Wildfires
Orbital forcing
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoO
x
S
4-
x
2-
Species in the Aqueous Phase by the ONIOM Method
期刊论文
OAI收割
ACS EARTH AND SPACE CHEMISTRY, 2023, 卷号: 7, 期号: 1, 页码: 142-155
作者:
He, Yuyang
;
Gao, Caihong
;
Wei, Wei
;
Liu, Yun
  |  
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2024/01/08
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoO
x
S
4-
x
2-
Species in the Aqueous Phase by the ONIOM Method
期刊论文
OAI收割
ACS EARTH AND SPACE CHEMISTRY, 2023, 卷号: 7, 期号: 1, 页码: 142-155
作者:
He, Yuyang
;
Gao, Caihong
;
Wei, Wei
;
Liu, Yun
  |  
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2024/01/09
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Incorporation of a Boron-Nitrogen Covalent Bond Improves the Charge-Transport and Charge-Transfer Characteristics of Organoboron Small-Molecule Acceptors for Organic Solar Cells
期刊论文
OAI收割
MOLECULES, 2023, 卷号: 28, 期号: 2, 页码: 15
作者:
Yang, Jie
;
Ding, Wei-Lu
;
Li, Quan-Song
;
Li, Ze-Sheng
  |  
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2023/05/19
organoboron
non-fullerene acceptor-based organic solar cells
density functional theory
charge transport
charge transfer
Mortise-tenon joints reinforced Janus composite solid-state electrolyte with fast kinetics for high-voltage lithium metal battery
期刊论文
OAI收割
ENERGY STORAGE MATERIALS, 2023, 卷号: 54, 页码: 294-303
作者:
Ruan, Qinqin
;
Yao, Meng
;
Lu, Junfeng
;
Wang, YanLei
;
Kong, Jing
  |  
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2023/02/24
Janus composite solid-state electrolyte
Lithium metal battery
High voltage
Interfacial stability
Ion-selectivity
基于密度泛函理论的氯氰菊酯振动光谱研究
期刊论文
OAI收割
光谱学与光谱分析, 2023, 卷号: 43, 期号: 5, 页码: 1381-1386
作者:
梁小蕊
;
丛静娴
;
李荫
;
刘洁
;
金靓婕
  |  
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2024/01/26
氯氰菊酯
密度泛函理论
红外光谱
拉曼光谱
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method
期刊论文
OAI收割
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14
作者:
He YY(何雨旸)
;
Gao,Caihong
;
Wei,Wei
;
Liu,Yun
  |  
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2023/02/03
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method
期刊论文
OAI收割
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14
作者:
He, Yuyang
;
Gao, Caihong
;
Wei, Wei
;
Liu, Yun
  |  
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2023/03/31
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition