A theoretical study on the stability and intramolecular interaction in 5-nitrotetrazolates with the DFT and DFT-D methods (English)
- New search for: Yang, J.
- New search for: Gong, X.
- New search for: Wang, G.
- New search for: Yang, J.
- New search for: Gong, X.
- New search for: Wang, G.
In:
JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY
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13
, 5
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1450044
;
2014
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ISSN:
- Article (Journal) / Print
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Title:A theoretical study on the stability and intramolecular interaction in 5-nitrotetrazolates with the DFT and DFT-D methods
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Contributors:
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Published in:JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY ; 13, 5 ; 1450044
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Publisher:
- New search for: WORLD SCIENTIFIC
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Publication date:2014-01-01
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Size:1450044 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 541.2
- Further information on Dewey Decimal Classification
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Classification:
DDC: 541.2 -
Source:
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Table of contents – Volume 13, Issue 5
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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The study on the geometry and electronic properties of (WO3)x/(TiO2)y heterostructure by using the layered structural modelZhang, Yong-Qiang et al. | 2014
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Theoretical studies on the structure and property of alkylated dipenylamine antioxidantsTang, Zhongping et al. | 2014
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Transition metal Mo-doped boron clusters: A computational investigationZhao, Run-Ning et al. | 2014
- 1450037
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Study on the cooperativity of hydrogen bonds between H~2Y and HX (X = F, Cl, Br; Y = O, S, Se)Liu, H. / Man, R. / Wang, Z. / Liao, J. / Li, X. / Ma, S. / Yi, P. et al. | 2014
- 1450038
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Study on structures and electronic properties of neutral and anionic TiSi~n^(^0^,^-^1^) (n = 1-8) clusters using G4 theoryLu, J. / Yang, J. / Xing, Z. / Ning, H. et al. | 2014
- 1450039
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Static second hyperpolarizability of A shaped alkaline earth metal complexesHatua, K. / Nandi, P.K. et al. | 2014
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Performance comparison of Poisson–Boltzmann equation solvers DelPhi and PBSA in calculation of electrostatic solvation energiesLi, Anbang et al. | 2014
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Tautomeric transformations and reactivity of isoindole and sila-indole: A computational studyGhiasi, Reza et al. | 2014
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Designing nonlinear optical molecule by incorporating the planar tetracoordinate unit NAl4- or CAl42- into decaborane B10H14Ma, Fang et al. | 2014
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Structural evolution and stabilities of negatively charged lead telluride clustersMulugeta, Yonas et al. | 2014
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A theoretical study on the stability and intramolecular interaction in 5-nitrotetrazolates with the DFT and DFT-D methodsYang, Junqing et al. | 2014
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Comparative theoretical synthesis of high-energy explosive 1,4,5,8-tetranitro-1,4,5,8-tetraazadecalinCheng, Ken-Fa et al. | 2014
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Study on the cooperativity of hydrogen bonds between H2Y and HX (XLiu, Hexiu et al. | 2014
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Static second hyperpolarizability of Λ shaped alkaline earth metal complexesHatua, Kaushik et al. | 2014
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Study on structures and electronic properties of neutral and anionic TiSin(0,-1)(nLu, Jun et al. | 2014