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Theoretical investigations on heat of formation, detonation performance, and pyrolysis mechanism of 1,3,5,7,9,11-hexo(nitramine)-2,4,6,8,10,12- hexaazatetracyclo[5,5,0,0,0]dodecane.
- Published in:
- Canadian Journal of Chemistry, 2013, v. 91, n. 12, p. 1213, doi. 10.1139/cjc-2013-0321
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- Article
Theoretical investigation on the geometric, spectroscopic, nonlinear optical parameter, and frontier molecular orbital of 1,3-bis(4-methoxyphenyl)prop-2-en-1-one by DFT/ab initio calculations.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 12, p. 1225, doi. 10.1139/cjc-2013-0361
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- Article
Theoretical studies on vibrational spectra, thermodynamic properties, and detonation properties for 1,2,4,5-tetrazine derivatives.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 8, p. 662, doi. 10.1139/cjc-2013-0005
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- Article
Theoretical investigation of some N-nitrosodiphenylamine biological molecules - A natural bond orbital (NBO) study.
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- Canadian Journal of Chemistry, 2011, v. 89, n. 10, p. 1230, doi. 10.1139/v11-084
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- Article
Theoretical investigation on vibrational spectroscopic and nonlinear optical activity of 1-(4-chloro phenyl)-3-(4-dimethylamino phenyl) prop-2-en-1-one.
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- Canadian Journal of Physics, 2017, v. 95, n. 4, p. 353, doi. 10.1139/cjp-2016-0684
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- Article
Novel Structural and Electronic Properties, Magnetic Anisotropy and Quantum Capacitance of Cr<sub>2/3</sub>Sc<sub>1/3</sub>CO<sub>2</sub> I‐Mxene.
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- Advanced Quantum Technologies, 2023, v. 6, n. 12, p. 1, doi. 10.1002/qute.202300259
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Computational investigation on a series of heteroaromatic nitrogen-rich compounds.
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- Journal of the Iranian Chemical Society, 2016, v. 13, n. 2, p. 387, doi. 10.1007/s13738-015-0747-0
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Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc<sub>2</sub>CO<sub>2</sub> MXene under uniaxial strain.
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- International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27243
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Theoretical study on the electronic properties and quantum capacitance of Zr<sub>2</sub>CO<sub>2</sub> MXene with atomic swap.
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- International Journal of Quantum Chemistry, 2023, v. 123, n. 16, p. 1, doi. 10.1002/qua.27135
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- Article
Strain‐tunable electronic properties and optical properties of Hf<sub>2</sub>CO<sub>2</sub> MXene.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 22, p. 1, doi. 10.1002/qua.26365
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- Article
Theoretical Investigation on the Structure, Detonation Performance and Pyrolysis Mechanism of 4,6,8-Trinitro-4,5,7,8-tetrahydro-6H-furazano[3,4-f ]-1,3,5-triazepine.
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- Bulletin of the Korean Chemical Society, 2014, v. 35, n. 5, p. 1479, doi. 10.5012/bkcs.2014.35.5.1479
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Quantum-chemical studies of the structure and performance properties of 5-(1,2,4-triazol- C-yl)tetrazol-1-ols.
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- Chemistry of Heterocyclic Compounds, 2015, v. 51, n. 2, p. 153, doi. 10.1007/s10593-015-1673-x
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Theoretical studies on nitrogen-rich furoxan-based heterocyclic derivatives.
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- Journal of Physical Organic Chemistry, 2017, v. 30, n. 5, p. n/a, doi. 10.1002/poc.3627
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- Article