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 Islamic Azad University, Science And Research Branch, İran
N. Hooshmand
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Medicinal Plants Research | ||
| Dergi ISSN | 1996-0875 | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2011 |
| Cilt / Sayı / Sayfa | 5 / 11 / 2289–2297 | DOI | – |
| Makale Linki | http://www.academicjournals.org/JMPR | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| 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. |
| Anahtar Kelimeler |
| DFT | Molecular dynamics simulations | Monte carlo | Nanocone | Solvent effect |
