Atıf İçin Kopyala
Turker L.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.680, ss.53-57, 2004 (SCI-Expanded)
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Yayın Türü:
Makale / Tam Makale
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Cilt numarası:
680
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Basım Tarihi:
2004
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Doi Numarası:
10.1016/j.theochem.2004.04.039
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Dergi Adı:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
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Derginin Tarandığı İndeksler:
Science Citation Index Expanded (SCI-EXPANDED), Scopus
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Sayfa Sayıları:
ss.53-57
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Anahtar Kelimeler:
nitroglycerine, molecular dynamics, constant temperature dynamics, explosives, nitro compounds
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Orta Doğu Teknik Üniversitesi Adresli:
Hayır
Özet
A constant temperature molecular dynamics study has been performed on PM3 (RHF) geometry optimized nitroglycerine molecule. The dynamics was carried out by using MM + method at 550 K which is above the explosion point of nitroglycerine. Some molecular orbital characteristics of nitroglycerine at elevated temperatures were computed. (C) 2004 Elsevier B.V. All rights reserved.