{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,29]],"date-time":"2026-08-29T00:11:00Z","timestamp":1787962260789,"version":"build-2784847793"},"reference-count":24,"publisher":"Springer Science and Business Media LLC","issue":"8","license":[{"start":{"date-parts":[[2017,7,18]],"date-time":"2017-07-18T00:00:00Z","timestamp":1500336000000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"funder":[{"name":"LMA scientific project","award":["NSPROG-I4"],"award-info":[{"award-number":["NSPROG-I4"]}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2017,8]]},"DOI":"10.1007\/s00894-017-3399-4","type":"journal-article","created":{"date-parts":[[2017,7,17]],"date-time":"2017-07-17T18:32:24Z","timestamp":1500316344000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Modeling and investigation of new explosive materials based on N-(3,5-dimethyl-2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine"],"prefix":"10.1007","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9473-8932","authenticated-orcid":false,"given":"Jelena","family":"Tamuliene","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jonas","family":"Sarlauskas","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Svajone","family":"Bekesiene","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2017,7,18]]},"reference":[{"key":"3399_CR1","unstructured":"Cooper P, Kurowski S (1996) Introduction to the technology of explosives. Wiley\u2013VCH, New York"},{"key":"3399_CR2","doi-asserted-by":"crossref","unstructured":"Maienschein JL (2014) Research topics in explosives\u2014a look at explosives behavior. J Phys Conf Ser 500(052027):1\u20139","DOI":"10.1088\/1742-6596\/500\/5\/052027"},{"key":"3399_CR3","unstructured":"Schmidt RD, Lee GS, Pagoria PF, Mitchell AR, Gilardi R (2001) Technical report UCRL-ID-148510 TRN: US200322%%384. Lawrence Livermore National Lab., Livermore"},{"key":"3399_CR4","doi-asserted-by":"crossref","unstructured":"Nambiar PR, Verneker VR, Jain SR (2005) Explosive sensitivity of methylammonium perchlorates. J Therm Anal Calorim 8(1):15\u201326","DOI":"10.1007\/BF01912458"},{"key":"3399_CR5","doi-asserted-by":"crossref","unstructured":"Iyer S (1984) Explosive desensitization studies via chemical group modification. II. 3,5-Diamino- and 3,5-dichloro-2,4,6-trinitrotoluene(1). J Energ Mater 1\u20132:151\u2013158","DOI":"10.1080\/07370658408012330"},{"key":"3399_CR6","doi-asserted-by":"crossref","unstructured":"Bellamy AJ, Ward SJ, Golding P (2002) Synthesis of ammonium diaminopicrate (ADAP), a new secondary explosive. Propellants Explos Pyrotech 27(2):59\u201361","DOI":"10.1002\/1521-4087(200204)27:2<59::AID-PREP59>3.0.CO;2-2"},{"key":"3399_CR7","doi-asserted-by":"publisher","unstructured":"Bi-dong W, Wang S, Yang L, Zhang T, Zhang J, Zhou Z, Yu K (2011) Preparation, crystal structures, thermal decomposition and explosive properties of two novel energetic compounds M(IMI)4(N3)2 (M = CuII and NiII, IMI = imidazole): the new high\u2013nitrogen materials (N > 46%). Eur J Inorg Chem 16:2616\u20132623. doi:\n10.1002\/ejic.201100054","DOI":"10.1002\/ejic.201100054"},{"key":"3399_CR8","unstructured":"Tamuliene J, Sarlauskas J, Bekesiene S, Kleiza V (2014) Investigation of stability of N-(2,4,6-trinitrophenyl_-1H-1,2,4-triazol-3-amine. In: Proc 9th Int Conf ITELMS 2014, Panevezys, Lithuania, 22\u201323 May 2014, pp 260\u2013262"},{"key":"3399_CR9","unstructured":"Tamuliene J, Sarlauskas J, Bekesiene S (2015) Influence of substitutes to the stability and energetic propeties of N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine. In: Proc 10th Int Conf ITELMS 2015, Panevezys, Lithuania, 21\u201322 May 2015, pp 266\u2013269"},{"key":"3399_CR10","unstructured":"Jeremi\u0107 R, Bogdanov J (2012) Development of a new model for the calculation of the detonation parameters of high explosives. J Serb Chem Soc 77(3):371\u2013380. UDC 662.21:662.215.2:519.87"},{"key":"3399_CR11","unstructured":"Frisch MJ et al. (2004) Gaussian 03, revision C.02. Gaussian, Inc., Wallingford"},{"key":"3399_CR12","doi-asserted-by":"crossref","unstructured":"Lothrop WC, Handrick GR (1949) The relationship between performance and constitution of pure organic explosive compounds. Chem Rev 44(3):419\u2013445","DOI":"10.1021\/cr60139a001"},{"key":"3399_CR13","doi-asserted-by":"crossref","unstructured":"Yang W, Parr RG (1985) Hardness, softness, and the Fukui function in the electronic theory of metals and catalysis. Proc Natl Acad Sci USA 82:6723\u20136726","DOI":"10.1073\/pnas.82.20.6723"},{"key":"3399_CR14","doi-asserted-by":"crossref","unstructured":"Allen MJ, Tozer DJ (2002) Eigenvalues, integer discontinuities and NMR shielding constants in Kohn\u2013Sham theory. Mol Phys 100:433\u2013439","DOI":"10.1080\/00268970110078335"},{"key":"3399_CR15","doi-asserted-by":"crossref","unstructured":"Tozer DJ (2003) Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn\u2013Sham theory. J Chem Phys 119:12697\u201312699","DOI":"10.1063\/1.1633756"},{"key":"3399_CR16","doi-asserted-by":"crossref","unstructured":"Tozer DJ, Proft FD (2005) Computation of the hardness and the problem of negative electron affinities in density functional theory. J Phys Chem A 109:8923\u20138929","DOI":"10.1021\/jp053504y"},{"key":"3399_CR17","doi-asserted-by":"crossref","unstructured":"Zhang G, Musgrave CB (2007) Comparison of DFT methods for molecular orbital eigenvalue calculations. J Phys Chem A 111:1554\u20131561","DOI":"10.1021\/jp061633o"},{"key":"3399_CR18","doi-asserted-by":"crossref","unstructured":"Kaya S, Kaya C (2015) New equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity. Comput Theor Chem 1052:42\u201346","DOI":"10.1016\/j.comptc.2014.11.017"},{"key":"3399_CR19","doi-asserted-by":"crossref","unstructured":"Toropov AA, Rasulev BF, Leszczynski J (2008) QSAR modeling of acute toxicity by balance of correlations. Bioorg Med Chem 16:5999\u20136008","DOI":"10.1016\/j.bmc.2008.04.055"},{"key":"3399_CR20","unstructured":"Turker L (2010) Velocity of detonation-a mathematical model. Acta Chim Slov 57:288\u2013296"},{"key":"3399_CR21","unstructured":"ACD (2015) Structure Elucidator. Advanced Chemistry Development, Inc., Toronto. \nwww.acdlabs.com"},{"key":"3399_CR22","doi-asserted-by":"crossref","unstructured":"Eaton PE, Gilardi RG, Zhang M (2000) Polynitrocubanes: advanced high-density, high-energy materials. Adv Mater 12(15):1143\u20131148","DOI":"10.1002\/1521-4095(200008)12:15<1143::AID-ADMA1143>3.0.CO;2-5"},{"key":"3399_CR23","doi-asserted-by":"crossref","unstructured":"Politzer P, Murray JS (2015) Impact sensitivity and the maximum heat of detonation. J Mol Model 21:262","DOI":"10.1007\/s00894-015-2793-z"},{"key":"3399_CR24","doi-asserted-by":"crossref","unstructured":"Keshavarz MH (2008) Estimating heats of detonation and detonation velocities of aromatic energetic compounds. Propellants Explos Pyrotech 33:448\u2013453","DOI":"10.1002\/prep.200800226"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-017-3399-4\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-017-3399-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-017-3399-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2017,8,7]],"date-time":"2017-08-07T04:45:59Z","timestamp":1502081159000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-017-3399-4"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,7,18]]},"references-count":24,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2017,8]]}},"alternative-id":["3399"],"URL":"https:\/\/doi.org\/10.1007\/s00894-017-3399-4","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,7,18]]},"article-number":"228"}}