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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Monte Carlo and density functional theory (DFT) investigation of boron-nitride nano cones in different solvents    
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Devamını Göster
Özet
Quantum Monte Carlo (QMC), molecular dynamics (MD) simulations and density functional theory (DFT) calculations at the level of B3LYP/3-21G was 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
Density functional theory (DFT) | Molecular dynamics | Monte Carlo | Nanocone
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı International Journal of Physical Sciences
Dergi ISSN 1992-1950
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 01-2011
Cilt No 6
Sayı 30
Sayfalar 6899 / 6909
Doi Numarası 10.5897/IJPS11.267
Makale Linki http://dx.doi.org/10.5897/ijps11.267
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
SCOPUS 1
Monte Carlo and density functional theory (DFT) investigation of boron-nitride nano cones in different solvents

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