Interactions of the potential antitumor agent vanadocene dichloride with C20 and M+@C20 (M = Li, Na, K) nano-cages: A DFT investigation

Autor: Reza Ghiasi, Mohammad Nikbakht, Hoda Pasdar

Publikováno v: Results in Chemistry, Vol 9, Iss , Pp 101659- (2024)

This study investigated the interaction of vanadocene dichloride complex (VDC) as anticancer agent with C20 and M+@C20 (M = Li, Na, K) nano-cages at M06-2X/6-311g(d,p) level of theory. Corrected interaction energy values between two fragment were eva

Externí odkaz: https://doaj.org/article/09e7eefb92544ce9b786540cb99e9841

SOLVENT EFFECT ON THE STRUCTURAL, ELECTRONIC, SPECTRA PROPERTIES AND FIRST HYPERPOLARIZABILITY OF W(CO)5L, L=(4-PYRIDYLMETHYLENE)MALONONITRILE

Autor: Reza Ghiasi, Amir Hossein Hakimioun, Mahdiyeh Nemati

Publikováno v: Journal of the Chilean Chemical Society v.61 n.2 2016
SciELO Chile
CONICYT Chile
instacron:CONICYT
Journal of the Chilean Chemical Society, Volume: 61, Issue: 2, Pages: 2921-2928, Published: JUN 2016

In this work, the structural, electronic properties, 14N NQR parameters and first hyperpolarizability of W(CO)5L, L=(4-pyridylmethylene)malononitrile complex were computed in gas phase by hybrid functional PBE method with LanL2DZ, and 6-311G(d,p) bas

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3b5f4f12cac4a721cee931b837207fb
https://doi.org/10.4067/s0717-97072016000200015

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14N NQR, relaxation and molecular dynamics of the explosive TNT

Autor: John A. S. Smith, Jamie Barras, Michael D. Rowe, Kaspar Althoefer, Neil Francis Peirson

Publikováno v: Smith, J A S, Rowe, M D, Althoefer, K, Peirson, N F & Barras, J 2015, ' 14 N NQR, relaxation and molecular dynamics of the explosive TNT ', Solid State Nuclear Magnetic Resonance, vol. 71, pp. 61-66 . https://doi.org/10.1016/j.ssnmr.2015.09.009

Multiple pulse sequences are widely used for signal enhancement in NQR detection applications. Since the various 14N NQR relaxation times, signal decay times and frequency of each NQR line have a major influence on detection sequence performance, it

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b166be4be1a04d307fea2a129fdc532
https://kclpure.kcl.ac.uk/en/publications/e269f9dc-4edb-40b0-b1d7-bae432ce754b