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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Molecular dynamics, Monte Carlo and DFT studies of boron-nitride nano cones: Properties investigating B10N11H7 (Thr)2 in different temperatures and solvents   
Yazarlar (3)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Islamic Azad University, Science And Research Branch, İran
N. Hooshmand
Islamic Azad University, Science And Research Branch, İran
M. Monajjemi
Islamic Azad University, Science And Research Branch, İran
Devamını Göster
Özet
Quantum Monte Carlo (QMC), Molecular Dynamics (MD) simulations and Density Functional Theory (DFT) calculations at the level of B3LYP/3-21G carried out on the structure and stability of B10N11H7 (Thr)2 in bulk and different solvent medium. NMR parameters and thermodynamic properties were calculated to obtain chemical shift, stability and solvent effect. It was found that computationally efficient solvent modeling is possible and can reveal fine details of molecular structure, stability and dynamics. The results showed high stability of B10N11 nanocone, it can be the best candidate and much favorable in biological systems and drug delivery. © 2011 Academic Journals.
Anahtar Kelimeler
DFT | Molecular dynamics simulations | Monte carlo | Nanocone | Solvent effect
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayınlanan tam makale
Dergi Adı Journal of Medicinal Plants Research
Dergi ISSN 1996-0875
Dergi Tarandığı Indeksler
Makale Dili İngilizce
Basım Tarihi 01-2011
Cilt No 5
Sayı 11
Sayfalar 2289 / 2297
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları

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