Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Samaneh Bagheri Novir"'
Publikováno v:
Journal of Molecular Modeling. 27
The mechanical and thermodynamic properties of β and α structures of SiC and also monoclinic and cubic structures of ZrO2 have been considered via first-principles investigations based on the ultrasoft pseudopotential plane-wave DFT method. The cal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8d25c1b4bd6c5b07d6a2f5aa698f14e1
https://doi.org/10.1007/s00894-021-04878-y
https://doi.org/10.1007/s00894-021-04878-y
Publikováno v:
Journal of Applied Spectroscopy. 86:1113-1122
Geometrical structure, electronic and optical properties, electronic absorption spectra, vibrational frequencies, natural charge distribution, thermodynamic properties, and MEP analysis of trans- and cis-structures of Flupentixol have been investigat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a7a0b734f565141c64d2c1e2a1b0080e
https://doi.org/10.1007/s10812-020-00948-w
https://doi.org/10.1007/s10812-020-00948-w
Publikováno v:
Journal of molecular modelingReferences. 27(9)
The mechanical and thermodynamic properties of β and α structures of SiC and also monoclinic and cubic structures of ZrO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::867007a7a8c29f222a1bdabb9fef294e
https://pubmed.ncbi.nlm.nih.gov/34458955
https://pubmed.ncbi.nlm.nih.gov/34458955
Publikováno v:
Physica E: Low-dimensional Systems and Nanostructures
Physica. E, Low-Dimensional Systems & Nanostructures
Physica. E, Low-Dimensional Systems & Nanostructures
Remdesivir has been recognized as an important medicine in the control of COVID-19 illness. Since carbon nanotubes were considered in the design of novel drug delivery vehicles, the interaction between simple CNT, functionalized CNT by carboxylic gro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e32b26e43123ea778563f8a71226f71
Publikováno v:
Journal of molecular modeling. 26(10)
Quantum chemical calculations of some novel azo-dyes containing a fullerene C60 unit as a smart material have been carried out with the aims to determine their cis and trans electronic properties and to describe the change of their quantum parameters
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40881d4921de37021f2b0b6dfd202cb8
https://pubmed.ncbi.nlm.nih.gov/32886167
https://pubmed.ncbi.nlm.nih.gov/32886167
Autor:
Samaneh Bagheri Novir
Publikováno v:
Canadian Journal of Physics. 96:312-327
Molecular structure, electronic absorption spectra, electronic and optical properties, spectroscopic characterization, molecular electrostatic potential (MEP) analysis, natural charge distribution,...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1938edb71c99c7cd27fee5b11d72ec70
https://doi.org/10.1139/cjp-2017-0420
https://doi.org/10.1139/cjp-2017-0420
Autor:
Samaneh Bagheri Novir
Publikováno v:
Current Applied Physics. 17:1754-1764
Geometrical structure, electronic and optical properties, electronic absorption spectra, thermodynamic properties, natural charge distribution, MEP analysis, and charge transfer analysis of trans and cis structures of chlorprothixene drug have been i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::df4782fc1d63f07008c578aa755bbff3
https://doi.org/10.1016/j.cap.2017.08.020
https://doi.org/10.1016/j.cap.2017.08.020
Autor:
Samaneh Bagheri Novir
Publikováno v:
Chemical Physics Letters. 690:86-100
Quantum chemical study of some of the bifunctional hemithioindigo chromophores has been performed with the aim to determine their cis (Z) and trans (E) properties and to specify the changes of their quantum parameters as a result of the Z/E isomeriza
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c54ffb1da13998aaeed028905f17a58c
https://doi.org/10.1016/j.cplett.2017.10.043
https://doi.org/10.1016/j.cplett.2017.10.043
Publikováno v:
Computational and Theoretical Chemistry. 1105:33-45
In this study, geometrical structure, electronic and optical properties, electronic absorption spectra, vibrational frequencies, thermodynamic properties, natural charge distribution and MEP analysis of trans and cis structure of fluvoxamine medicine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a73171741b4516b56d3e058aca288ee2
https://doi.org/10.1016/j.comptc.2017.02.021
https://doi.org/10.1016/j.comptc.2017.02.021
Publikováno v:
Computational and Theoretical Chemistry. 1102:87-97
Trans and cis isomers of a series of azobenzene dyes: dyes 1–3 with the carboxylic acid anchoring group in the ortho-position; dyes 4–6 with an anchoring group in the para-position and dye 7 with a carboxylic acid in the meta-position, are studie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9dcfb7d64d57c308921261fa93a478be
https://doi.org/10.1016/j.comptc.2017.01.009
https://doi.org/10.1016/j.comptc.2017.01.009