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4 Application of computational chemistry for adsorption studies on metal–organic frameworks used for carbon capture 计算化学在碳捕获金属-有机框架吸附研究中的应用
Computational Chemistry Methods Pub Date : 2020-08-10 DOI: 10.1515/9783110631623-004
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引用次数: 0
List of contributing authors 贡献作者名单
Computational Chemistry Methods Pub Date : 2020-08-10 DOI: 10.1515/9783110631623-203
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引用次数: 0
Frontmatter
Computational Chemistry Methods Pub Date : 2020-08-10 DOI: 10.1515/9783110631623-fm
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引用次数: 0
6 Computational prediction of toxicity of small organic molecules: state-of-the-art 有机小分子毒性的计算预测:最新技术
Computational Chemistry Methods Pub Date : 2020-08-10 DOI: 10.1515/9783110631623-006
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引用次数: 0
7 Effect of substituent on photostability and lightfastness of azo dye and their photodegradation mechanism – Mechanistic study using density functional theory 取代基对偶氮染料光稳定性和耐光性的影响及其光降解机理——基于密度泛函理论的机理研究
Computational Chemistry Methods Pub Date : 2020-08-10 DOI: 10.1515/9783110631623-007
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引用次数: 0
2 Conformations and interactions comparison between R- and S-methadone in wild type CYP2B6, 2D6 and 3A4 2野生型CYP2B6、2D6和3A4中R-和s -美沙酮的构象和相互作用比较
Computational Chemistry Methods Pub Date : 2020-08-10 DOI: 10.1515/9783110631623-002
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引用次数: 0
9 Spectroscopic and DFT studies of 2,4-dichloro-N-phenethylbenzenesulfonamide 2,4-二氯- n -苯乙基苯磺酰胺的光谱和DFT研究
Computational Chemistry Methods Pub Date : 2020-08-10 DOI: 10.1515/9783110631623-009
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引用次数: 0
1 Investigation of the aromaticity of mono, di, tri and tetraazaphenanthrene derivatives 一、二、三和四氮菲衍生物的芳构性研究
Computational Chemistry Methods Pub Date : 2020-08-10 DOI: 10.1515/9783110631623-001
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引用次数: 0
5 Combined approach of homology modeling, molecular dynamics, and docking: computeraided drug discovery 同源建模、分子动力学和对接的结合方法:计算机辅助药物发现
Computational Chemistry Methods Pub Date : 2020-08-10 DOI: 10.1515/9783110631623-005
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引用次数: 0
8 2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)- [1,3,5]-triazine: Structural and spectroscopic study using experimental and DFT method 8 2,4-二morpholin4 -yl-6-(4-nitrophenoxy)- [1,3,5]-triazine:基于实验和DFT方法的结构和光谱研究
Computational Chemistry Methods Pub Date : 2020-08-10 DOI: 10.1515/9783110631623-008
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引用次数: 0
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