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期刊论文 [11]
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Direct Atomic Observation of Reversible Orientation Switch in Monoatomic-Layered Gold Membrane Conducted by Dynamic Vortex
期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2022, 页码: 8
作者:
Chen, Chunjin
;
Wang, Xuelu
;
Hao, Shuhui
;
Du, Kui
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2022/09/16
reversible switch
spin splitting dynamic vortex
TEM
AIMD
Multiscale Simulations on Spectral Tuning and the Photoisomerization Mechanism in Fluorescent RNA Spinach
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 卷号: 12, 期号: 11, 页码: 5453-5464
作者:
Chung, Lung Wa
;
Li, Xin
;
Li, Guohui
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  |  
浏览/下载:18/0
  |  
提交时间:2019/06/20
Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Li, Zhendong
;
Liu, Wenjian
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  |  
浏览/下载:6/0
  |  
提交时间:2017/12/04
EXCHANGE-CORRELATION POTENTIALS
EXCITATION-ENERGIES
CONFIGURATION-INTERACTION
MOLECULAR CALCULATIONS
PROGRAM PACKAGE
SIZE-CONSISTENT
MODEL
APPROXIMATION
SPECTRA
RADICALS
An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 卷号: 11, 期号: 4, 页码: 1360-1374
作者:
Du, Likai
;
Lan, Zhenggang
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  |  
浏览/下载:42/0
  |  
提交时间:2015/11/02
The Theoretical Estimation of the Bioluminescent Efficiency of the Firefly via a Nonadiabatic Molecular Dynamics Simulation
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2015, 卷号: 6, 期号: 3, 页码: 540-548
作者:
Yue, Ling
;
Lan, Zhenggang
;
Liu, Ya-Jun
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  |  
浏览/下载:16/0
  |  
提交时间:2015/11/02
The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory
期刊论文
journal of computational chemistry, 2014, 卷号: 35, 期号: 2, 页码: 109-120
作者:
Zhou, Panwang
;
Liu, Jianyong
;
Han, Keli
;
He, Guozhong
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  |  
浏览/下载:23/0
  |  
提交时间:2015/11/16
spin-flip density functional theory
photoisomerization
PSB3
PSB11
Theoretical and numerical assessments of spin-flip time-dependent density functional theory
期刊论文
journal of chemical physics, 2012
Li, Zhendong
;
Liu, Wenjian
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浏览/下载:5/0
  |  
提交时间:2015/11/12
COUPLED-CLUSTER METHODS
INCLUDING TRIPLE EXCITATIONS
TAMM-DANCOFF APPROXIMATION
GAUSSIAN BASIS FUNCTIONS
SELF-CONSISTENT-FIELD
ATOMIC BASIS SETS
FIRST-ROW ATOMS
EXCITED-STATES
MOLECULAR CALCULATIONS
BOND-BREAKING
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2011, 卷号: 134, 期号: 13
作者:
Li, Zhendong
;
Liu, Wenjian
;
Zhang, Yong
;
Suo, Bingbing
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  |  
浏览/下载:11/0
  |  
提交时间:2019/04/09
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application
期刊论文
journal of chemical physics, 2011
Li, Zhendong
;
Liu, Wenjian
;
Zhang, Yong
;
Suo, Bingbing
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/11
EXCHANGE-CORRELATION POTENTIALS
HYDROCARBON RADICAL CATIONS
TAMM-DANCOFF APPROXIMATION
QUASI-RELATIVISTIC THEORY
THEORY LINEAR-RESPONSE
EXCITATION-ENERGIES
MOLECULAR CALCULATIONS
COUPLING-CONSTANTS
PROGRAM PACKAGE
STATES
Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2010, 卷号: 133, 期号: 6
作者:
Li, Zhendong
;
Liu, Wenjian
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/04/09
Configuration Interactions
Density Functional Theory
Excited States
Mathematical Operators
Rpa Calculations
Tensors
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