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Items: 20

1.

Dimethyl methylphosphonate adsorption and decomposition on MoO2 as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations.

Head AR, Tsyshevsky R, Trotochaud L, Yu Y, Karslıoǧlu O, Eichhorn B, Kuklja MM, Bluhm H.

J Phys Condens Matter. 2018 Apr 4;30(13):134005. doi: 10.1088/1361-648X/aab192. Epub 2018 Feb 22.

2.

Adsorption and decomposition of dimethyl methylphosphonate on size-selected (MoO3)3 clusters.

Tang X, Hicks Z, Wang L, Ganteför G, Bowen KH, Tsyshevsky R, Sun J, Kuklja MM.

Phys Chem Chem Phys. 2018 Feb 14;20(7):4840-4850. doi: 10.1039/c7cp08427g.

PMID:
29383341
3.

Electron Spectroscopy and Computational Studies of Dimethyl Methylphosphonate.

Head AR, Tsyshevsky R, Trotochaud L, Eichhorn B, Kuklja MM, Bluhm H.

J Phys Chem A. 2016 Mar 31;120(12):1985-91. doi: 10.1021/acs.jpca.6b01098. Epub 2016 Mar 22.

PMID:
26977778
4.

Photochemistry of the α-Al₂O₃-PETN Interface.

Tsyshevsky RV, Zverev A, Mitrofanov A, Rashkeev SN, Kuklja MM.

Molecules. 2016 Feb 29;21(3):289. doi: 10.3390/molecules21030289.

5.

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.

Molecules. 2016 Feb 19;21(2):236. doi: 10.3390/molecules21020236. Review.

6.

Effect of polar surfaces on decomposition of molecular materials.

Kuklja MM, Tsyshevsky RV, Sharia O.

J Am Chem Soc. 2014 Sep 24;136(38):13289-302. doi: 10.1021/ja506297e. Epub 2014 Sep 15.

PMID:
25170566
7.

Topography of photochemical initiation in molecular materials.

Aluker ED, Krechetov AG, Mitrofanov AY, Zverev AS, Kuklja MM.

Molecules. 2013 Nov 15;18(11):14148-60. doi: 10.3390/molecules181114148.

8.

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

Tsyshevsky RV, Kuklja MM.

Molecules. 2013 Jul 18;18(7):8500-17. doi: 10.3390/molecules18078500.

9.

Surface-Accelerated Decomposition of δ-HMX.

Sharia O, Tsyshevsky R, Kuklja MM.

J Phys Chem Lett. 2013 Mar 7;4(5):730-4. doi: 10.1021/jz302166p. Epub 2013 Feb 14.

PMID:
26281926
10.

Formation and migration of oxygen vacancies in La(1-x)Sr(x)Co(1-y)Fe(y)O(3-δ) perovskites: insight from ab initio calculations and comparison with Ba(1-x)Sr(x)Co(1-y)Fe(y)O(3-δ).

Mastrikov YA, Merkle R, Kotomin EA, Kuklja MM, Maier J.

Phys Chem Chem Phys. 2013 Jan 21;15(3):911-8. doi: 10.1039/c2cp43557h.

PMID:
23202751
11.

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

Sharia O, Kuklja MM.

J Am Chem Soc. 2012 Jul 18;134(28):11815-20. doi: 10.1021/ja3044695. Epub 2012 Jul 3. Erratum in: J Am Chem Soc. 2012 Aug 15;134(32):13532.

PMID:
22703290
12.

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

Sharia O, Kuklja MM.

J Phys Chem B. 2011 Nov 10;115(44):12677-86. doi: 10.1021/jp202733d. Epub 2011 Oct 18.

PMID:
21942331
13.

Ab initio kinetics of gas phase decomposition reactions.

Sharia O, Kuklja MM.

J Phys Chem A. 2010 Dec 9;114(48):12656-61. doi: 10.1021/jp108065c. Epub 2010 Nov 15.

PMID:
21077597
14.

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.

J Phys Chem A. 2010 Apr 29;114(16):5372-6. doi: 10.1021/jp911767q.

PMID:
20364852
15.

Vibration-induced inelastic effects in the electron transport through multisite molecular bridges.

Zimbovskaya NA, Kuklja MM.

J Chem Phys. 2009 Sep 21;131(11):114703. doi: 10.1063/1.3231604.

PMID:
19778138
16.

Effect of molecular and lattice structure on hydrogen transfer in molecular crystals of diamino-dinitroethylene and triamino-trinitrobenzene.

Kimmel AV, Sushko PV, Shluger AL, Kuklja MM.

J Phys Chem A. 2008 May 15;112(19):4496-500. doi: 10.1021/jp800930d. Epub 2008 Apr 16.

PMID:
18412321
17.

Effect of charged and excited states on the decomposition of 1,1-diamino-2,2-dinitroethylene molecules.

Kimmel AV, Sushko PV, Shluger AL, Kuklja MM.

J Chem Phys. 2007 Jun 21;126(23):234711.

PMID:
17600439
18.

Ab initio studies of crystalline nitromethane under high pressure.

Zerilli FJ, Hooper JP, Kuklja MM.

J Chem Phys. 2007 Mar 21;126(11):114701.

PMID:
17381222
19.

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

Zerilli FJ, Kuklja MM.

J Phys Chem A. 2007 Mar 8;111(9):1721-5. Epub 2007 Feb 13.

PMID:
17295460
20.

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

Zerilli FJ, Kuklja MM.

J Phys Chem A. 2006 Apr 20;110(15):5173-9.

PMID:
16610841

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