Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Nafiseh Mohammadirad"'
Publikováno v:
Molecular Physics. 115:1633-1641
In the present study, the adsorption behaviour of methanol (CH3OH) and ethanol (C2H5OH) molecules over heterofullerene C59B surface is studied by density functional theory calculations. This heterofullerene is obtained from C60 by substituting a carb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9f18603f05e1da10f7cfc0852ff29747
https://doi.org/10.1080/00268976.2017.1311423
https://doi.org/10.1080/00268976.2017.1311423
Publikováno v:
Journal of Molecular Graphics and Modelling. 100:107647
The catalytic reduction of O2 molecule into H2O is investigated over a P-doped divacancy C3N nanosheet (P-Dv-C3N) by using density functional theory calculations. A negative formation energy is calculated for P-Dv-C3N, suggesting that the introductio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5b495ba27f73947d244aa60b99762eed
https://doi.org/10.1016/j.jmgm.2020.107647
https://doi.org/10.1016/j.jmgm.2020.107647
Publikováno v:
Journal of Molecular Graphics and Modelling. 96:107537
Based on first-principles DFT calculations, copper-nitrogen embedded graphene (CuN3-Gra) is introduced as an efficient electrocatalyst for oxygen reduction reaction (ORR) in fuel cells. The possible reaction mechanisms as well as the corresponding st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::24f05ea9d45c015125af957a7d240e83
https://doi.org/10.1016/j.jmgm.2020.107537
https://doi.org/10.1016/j.jmgm.2020.107537
Publikováno v:
Structural Chemistry. 27:939-946
Ab initio calculations at the MP2/aug-cc-pVTZ level of theory are performed to examine 1:1 and 1:2 complexes of YOF2X (X = F, Cl, Br, I; Y = P, As) with ammonia. The YOF2X:NH3 complexes are formed through the interaction of the lone pair of the ammon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8da976126f28dfbea886abcd934e63ed
https://doi.org/10.1007/s11224-015-0677-6
https://doi.org/10.1007/s11224-015-0677-6
Publikováno v:
Chemical Physics Letters. 628:16-20
In this work, ab initio calculations are performed to characterize cooperative effects between tetrel bond interactions in linear (CH 3 CN) 2–7 and (CH 3 NC) 2–7 clusters. It is found that increasing the size of the clusters brings about an impor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34e42e1b85615822fff83690ec017b40
https://doi.org/10.1016/j.cplett.2015.04.001
https://doi.org/10.1016/j.cplett.2015.04.001
Publikováno v:
Molecular Physics. 113:3282-3290
In the present work, substituent effects on cooperativity of S···N chalcogen bonds are studied in XHS···NCHS···4-Z–Py (X = F, Cl; Z = H, F, OH, CH3, NH2, NO2, and CN; and Py = pyridine) complexes using ab initio calculations. An increased
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c53cc719924e646f89dbae5b0e6ce0e6
https://doi.org/10.1080/00268976.2015.1017543
https://doi.org/10.1080/00268976.2015.1017543
Publikováno v:
Molecular Physics. 113:711-718
Ab initio calculations have been performed to study the complex of M+–PhX–NCY (M = Li, Na; X = Li, Br and Y = H, OH and NH2). The aim is to compare the mutual cooperative effects between cation–π and lithium/halogen interactions. These effects
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::02d3e3e31e4a6b101260633074dcc028
https://doi.org/10.1080/00268976.2014.970594
https://doi.org/10.1080/00268976.2014.970594
Publikováno v:
Journal of molecular modeling. 21(7)
Quantum chemical calculations are performed to investigate the tunability of σ-hole interactions in chalcogen-bonded XHS:PH2Y and pnicogen-bonded XH2P:SHY complexes, where X = F, Cl, Br and Y = H, OH, OCH3, CH3, C2H5, NH2. The formation of these bin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69227637e637e22decb77256273b749a
https://pubmed.ncbi.nlm.nih.gov/26093685
https://pubmed.ncbi.nlm.nih.gov/26093685
Publikováno v:
Journal of molecular modeling. 19(6)
Halogen-bonding, a noncovalent interaction between a halogen atom X in one molecule and a negative site in another, plays critical roles in fields as diverse as molecular biology, drug design and material engineering. In this work, we have examined t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::57feadd5720eccd206ca22fcda278e85
https://pubmed.ncbi.nlm.nih.gov/23455928
https://pubmed.ncbi.nlm.nih.gov/23455928
Publikováno v:
Journal of Theoretical and Computational Chemistry. 12:1350022
A systematic theoretical study on various maleic acid (MA) clusters has been carried out employing density functional theory (DFT) methods. The performance of two different functionals namely B3LYP and M06 in the prediction of geometries, 17 O and 2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0dd3adebc4e39dc28f2730b41fb36740
https://doi.org/10.1142/s0219633613500223
https://doi.org/10.1142/s0219633613500223