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Items: 1 to 20 of 104

1.

Post-shock relaxation in crystalline nitromethane.

Rivera-Rivera LA, Sewell TD, Thompson DL.

J Chem Phys. 2013 Feb 28;138(8):084512. doi: 10.1063/1.4792438.

PMID:
23464165
2.

Molecular dynamics simulations of shock waves in oriented nitromethane single crystals.

He L, Sewell TD, Thompson DL.

J Chem Phys. 2011 Mar 28;134(12):124506. doi: 10.1063/1.3561397.

PMID:
21456675
3.

Molecular dynamics simulations of shock waves in oriented nitromethane single crystals: plane-specific effects.

He L, Sewell TD, Thompson DL.

J Chem Phys. 2012 Jan 21;136(3):034501. doi: 10.1063/1.3676727.

PMID:
22280762
4.

Shock-induced melting of (100)-oriented nitromethane: structural relaxation.

Siavosh-Haghighi A, Dawes R, Sewell TD, Thompson DL.

J Chem Phys. 2009 Aug 14;131(6):064503. doi: 10.1063/1.3202441.

PMID:
19691393
5.
6.

Molecular based equation of state for shocked liquid nitromethane.

Desbiens N, Bourasseau E, Maillet JB, Soulard L.

J Hazard Mater. 2009 Jul 30;166(2-3):1120-6. doi: 10.1016/j.jhazmat.2008.12.083. Epub 2008 Dec 25.

PMID:
19217711
7.

Terahertz spectrum and normal-mode relaxation in pentaerythritol tetranitrate: effect of changes in bond-stretching force-field terms.

Pereverzev A, Sewell TD.

J Chem Phys. 2011 Jun 28;134(24):244502. doi: 10.1063/1.3600756.

PMID:
21721638
8.

Vibrational energy transfer in shocked molecular crystals.

Hooper J.

J Chem Phys. 2010 Jan 7;132(1):014507. doi: 10.1063/1.3273212.

PMID:
20078172
9.

Molecular dynamics study of the crystallization of nitromethane from the melt.

Siavosh-Haghighi A, Sewell TD, Thompson DL.

J Chem Phys. 2010 Nov 21;133(19):194501. doi: 10.1063/1.3504610.

PMID:
21090862
10.

Molecular dynamics simulations of melting and the glass transition of nitromethane.

Zheng L, Luo SN, Thompson DL.

J Chem Phys. 2006 Apr 21;124(15):154504.

PMID:
16674239
11.

Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB).

Kroonblawd MP, Sewell TD.

J Chem Phys. 2013 Aug 21;139(7):074503. doi: 10.1063/1.4816667.

PMID:
23968098
12.

Molecular dynamics simulations of surface-initiated melting of nitromethane.

Siavosh-Haghighi A, Thompson DL.

J Chem Phys. 2006 Nov 14;125(18):184711.

PMID:
17115783
13.

Molecular dynamics simulations of the melting of 1,3,3-trinitroazetidine.

Agrawal PM, Rice BM, Zheng L, Velardez GF, Thompson DL.

J Phys Chem B. 2006 Mar 23;110(11):5721-6.

PMID:
16539517
14.

Thermal decomposition of condensed-phase nitromethane from molecular dynamics from ReaxFF reactive dynamics.

Han SP, van Duin AC, Goddard WA 3rd, Strachan A.

J Phys Chem B. 2011 May 26;115(20):6534-40. doi: 10.1021/jp1104054. Epub 2011 May 4.

PMID:
21542572
15.

Shock-induced melting of (100)-oriented nitromethane: Energy partitioning and vibrational mode heating.

Dawes R, Siavosh-Haghighi A, Sewell TD, Thompson DL.

J Chem Phys. 2009 Dec 14;131(22):224513. doi: 10.1063/1.3271349.

PMID:
20001063
16.

A molecular dynamics study of classical vibrational spectra in hydrostatically compressed crystalline nitromethane.

Siavosh-Haghighi A, Dawes R, Sewell TD, Thompson DL.

J Phys Chem B. 2010 Dec 30;114(51):17177-86. doi: 10.1021/jp109106k. Epub 2010 Dec 8.

PMID:
21138330
17.

Molecular conformations in the pentasaccharide LNF-1 derived from NMR spectroscopy and molecular dynamics simulations.

Säwén E, Stevensson B, Ostervall J, Maliniak A, Widmalm G.

J Phys Chem B. 2011 Jun 2;115(21):7109-21. doi: 10.1021/jp2017105. Epub 2011 May 5.

PMID:
21545157
18.

Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations.

Reilly AM, Habershon S, Morrison CA, Rankin DW.

J Chem Phys. 2010 Mar 7;132(9):094502. doi: 10.1063/1.3335817.

PMID:
20210400
19.

Investigation of oxygen dissociation and vibrational relaxation at temperatures 4000-10,800 K.

Ibraguimova LB, Sergievskaya AL, Levashov VY, Shatalov OP, Tunik YV, Zabelinskii IE.

J Chem Phys. 2013 Jul 21;139(3):034317. doi: 10.1063/1.4813070.

PMID:
23883037
20.

Reactive molecular dynamics simulations of shock through a single crystal of pentaerythritol tetranitrate.

Budzien J, Thompson AP, Zybin SV.

J Phys Chem B. 2009 Oct 8;113(40):13142-51. doi: 10.1021/jp9016695.

PMID:
19791817

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