Kuklja MM - Search Results

1

Ab initio equation of state of the organic molecular crystal: beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine.

Zerilli FJ, Kuklja MM. Zerilli FJ, et al. Among authors: kuklja mm. J Phys Chem A. 2010 Apr 29;114(16):5372-6. doi: 10.1021/jp911767q. J Phys Chem A. 2010. PMID: 20364852

2

First principles calculation of the mechanical compression of two organic molecular crystals.

Zerilli FJ, Kuklja MM. Zerilli FJ, et al. Among authors: kuklja mm. J Phys Chem A. 2006 Apr 20;110(15):5173-9. doi: 10.1021/jp0605754. J Phys Chem A. 2006. PMID: 16610841

3

Ab initio equation of state of an organic molecular crystal: 1,1-diamino-2,2-dinitroethylene.

Zerilli FJ, Kuklja MM. Zerilli FJ, et al. Among authors: kuklja mm. J Phys Chem A. 2007 Mar 8;111(9):1721-5. doi: 10.1021/jp067709y. Epub 2007 Feb 13. J Phys Chem A. 2007. PMID: 17295460

4

Ab initio studies of crystalline nitromethane under high pressure.

Zerilli FJ, Hooper JP, Kuklja MM. Zerilli FJ, et al. Among authors: kuklja mm. J Chem Phys. 2007 Mar 21;126(11):114701. doi: 10.1063/1.2713102. J Chem Phys. 2007. PMID: 17381222

5

Ab initio kinetics of gas phase decomposition reactions.

Sharia O, Kuklja MM. Sharia O, et al. Among authors: kuklja mm. J Phys Chem A. 2010 Dec 9;114(48):12656-61. doi: 10.1021/jp108065c. Epub 2010 Nov 15. J Phys Chem A. 2010. PMID: 21077597

6

Modeling thermal decomposition mechanisms in gaseous and crystalline molecular materials: application to β-HMX.

Sharia O, Kuklja MM. Sharia O, et al. Among authors: kuklja mm. J Phys Chem B. 2011 Nov 10;115(44):12677-86. doi: 10.1021/jp202733d. Epub 2011 Oct 18. J Phys Chem B. 2011. PMID: 21942331

7

Surface-Accelerated Decomposition of δ-HMX.

Sharia O, Tsyshevsky R, Kuklja MM. Sharia O, et al. Among authors: kuklja mm. J Phys Chem Lett. 2013 Mar 7;4(5):730-4. doi: 10.1021/jz302166p. Epub 2013 Feb 14. J Phys Chem Lett. 2013. PMID: 26281926

8

Rapid materials degradation induced by surfaces and voids: ab initio modeling of β-octatetramethylene [corrected] tetranitramine.

Sharia O, Kuklja MM. Sharia O, et al. Among authors: kuklja mm. J Am Chem Soc. 2012 Jul 18;134(28):11815-20. doi: 10.1021/ja3044695. Epub 2012 Jul 3. J Am Chem Soc. 2012. PMID: 22703290

9

Decomposition mechanisms and kinetics of novel energetic molecules BNFF-1 and ANFF-1: quantum-chemical modeling.

Tsyshevsky RV, Kuklja MM. Tsyshevsky RV, et al. Among authors: kuklja mm. Molecules. 2013 Jul 18;18(7):8500-17. doi: 10.3390/molecules18078500. Molecules. 2013. PMID: 23873388 Free PMC article.

10

Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials.

Tsyshevsky RV, Sharia O, Kuklja MM. Tsyshevsky RV, et al. Among authors: kuklja mm. Molecules. 2016 Feb 19;21(2):236. doi: 10.3390/molecules21020236. Molecules. 2016. PMID: 26907231 Free PMC article. Review.

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