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Assessment of Contemporary Theoretical Methods for Bond Dissociation Enthalpies 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2016, 卷号: 29, 期号: 4, 页码: 453-461
Authors:  Li, Lu;  Fan, Hong-jun;  Hu, Hao-quan
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Bond Dissociation Enthalpies  Density Functional Theory  Double-hybrid Density Functional Theory  High-level Composite Methods  
Photoelectron Spectroscopy and Density Functional Calculations of TiGen-(n=7-12) Clusterst 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2016, 卷号: 29, 期号: 1, 页码: 123-128
Authors:  Deng, Xiao-jiao;  Kong, Xiang-yu;  Xu, Xi-ling;  Xu, Hong-guang;  Zheng, Wei-jun
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Photoelectron Spectroscopy  Density Functional Theory  Germanium Clusters  
Theoretical Investigation on the Absence of Spore Photoproduct Analogue at Cytosine-Thymine Site 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2013, 卷号: 26, 期号: 6, 页码: 661-668
Authors:  Du, Qian;  Zhao, Hong-mei;  Su, Hong-mei
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Dna Photolesion  Cytosine Phosphate Thymine (Cpt)  Sp Photoproduct Analogue  Density Functional Theory  
Time-dependent Density Functional-based Tight-bind Method Efficiently Implemented with OpenMP Parallel and GPU Acceleration 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2013, 卷号: 26, 期号: 6, 页码: 635-645
Authors:  Fan, Guo-hong;  Han, Ke-li;  He, Guo-zhong
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Density-functional Theory  Tight-binding Method  Time-dependent Density Functional Theory  Excited State  Graphical Processing Unit  Krylov Iterative Algorithm  Sparse Matrix  Openmp  
Theoretical Studies on Dehydrogenation Reactions in Mg-2(BH4)(2)(NH2)(2) Compounds 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2012, 卷号: 25, 期号: 6, 页码: 676-680
Authors:  Chen, Zheng;  Chen, Zhe-ning;  Wu, An-an;  Wu, Guo-tao;  Xiong, Zhi-tao;  Chen, Ping;  Xu, Xin
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Hydrogen Storage  Density Functional Theory  Metal Borohydride  
Hydrogen Bonding Effects on the Photophysical Properties of 2,3-dihydro-3-keto-1H-pyrido[3,2,1-kl]phenothiazine 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2012, 卷号: 25, 期号: 3, 页码: 254-260
Authors:  Yang, Song-qiu;  He, Guo-zhong;  Yang SQ(羊送球)
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Time-dependent Density Functional Theory  2  Femtosecond Transient Absorption Spectroscopy  3-dihydro-3-keto-1h-pyrido[3  Hydrogen Bonding Effect  2  1-kl]Phenothiazine  
Electron Affinities of the Early Lanthanide Monoxide Molecules 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2011, 卷号: 24, 期号: 5, 页码: 604-610
Authors:  Chi, Chao-xian;  Xie, Hua;  Cong, Ran;  Tang, Zi-chao;  Zhou, Ming-fei;  Tang ZC(唐紫超);  Zhou MF(周鸣飞)
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Lao  Ceo  Pro  Ndo  Electron Affinity  Photoelectron Imaging  Density Functional Calculation  Ligand Field Theory  
TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2011, 卷号: 24, 期号: 3, 页码: 305-310
Authors:  Li, Guang-yue;  Song, Ping;  He, Guo-zhong;  Li GY(李光跃)
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Sensor  Fluorescence  Cyanide  Sensing Mechanism  Time-dependent Density Functional Theory  Michael Addition Reaction  
DFT Study of Benzofuroxan Synthesis Mechanism from 2-Nitroaniline via Sodium Hypochlorite 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2010, 卷号: 23, 期号: 4, 页码: 387-392
Authors:  Hou, Chun-yuan;  Chen, Xiao-fang;  Liu, Jian-yong;  Lai, Wei-peng;  Wang, Bo-zhou
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Benzofuroxan  Density Functional Theory  2-nitroaniline  
DFT study on tautomerism of gaseous cytosine 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2005, 卷号: 18, 期号: 3, 页码: 325-330
Authors:  Sun, JL;  Yang, GH;  He, GZ;  Han, KL
Favorite  |  View/Download:24/0  |  Submit date:2015/11/10
Density Functional Theory  Cytosine  Tautomerism