Zobrazeno 1 - 10
of 25
pro vyhledávání: '"Moein Goodarzi"'
Publikováno v:
Journal of Chemical Sciences. 132
The competition of hydrogen, halogen and pnicogen bonding to the stability of the atmospheric complexes is interesting, especially where the molecules by the most abundant greenhouse effect in the atmosphere are subject of interest. In the present wo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c9139ddb6ec04e0c1ad771881116b72
https://doi.org/10.1007/s12039-020-1753-z
https://doi.org/10.1007/s12039-020-1753-z
Publikováno v:
The Journal of Physical Chemistry C. 122:25776-25784
Removal of O2 molecules from the cathode environment in the Li-based battery has led to introduction of the Li–CO2 battery as the novel and promising source of energy storage. In spite of CO2 capture through the reversible reaction between Li atoms
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d92d534a80541f68d0fe0a5cdd5af699
https://doi.org/10.1021/acs.jpcc.8b06395
https://doi.org/10.1021/acs.jpcc.8b06395
Publikováno v:
Journal of Computational Chemistry. 39:1795-1805
Systematic addition of Li atoms to the Be2 B8 and Be2 B36 backbones has been studied by density functional theory-based calculations with the aim to investigate properties of interest on possible anode materials for Li-based batteries. For the Be2 B8
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::18683254147521b8b7daa64828396cd7
https://doi.org/10.1002/jcc.25234
https://doi.org/10.1002/jcc.25234
Publikováno v:
Journal of computational chemistry. 39(22)
Systematic addition of Li atoms to the Be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::494ed083c50b7f63094fe7b95b6635d8
https://pubmed.ncbi.nlm.nih.gov/29722442
https://pubmed.ncbi.nlm.nih.gov/29722442
Publikováno v:
Structural Chemistry. 25:1141-1145
The computational investigations are carried out on heterodimers containing sulfur tetroxide (SO4(C2V)) with the nitrous oxide (NNO) through MP2/cc–pVDZ and MP2/aug–cc–pVTZ//MP2/cc–pVDZ levels. Eight heterodimers are located on the potential
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::480c1537bc03b8a7bd1caff358e29637
https://doi.org/10.1007/s11224-013-0388-9
https://doi.org/10.1007/s11224-013-0388-9
Publikováno v:
Computational and Theoretical Chemistry. 1164:112549
The interesting and unique properties of metal phthalocyanine (MPc) have increased the interest of theoretical and experimental researchers to use the MPc molecules as organic compounds in different reactions. Among different MPc molecules, researche
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a88fc1f45937beee36516497dfda978c
https://doi.org/10.1016/j.comptc.2019.112549
https://doi.org/10.1016/j.comptc.2019.112549
Autor:
Moein Goodarzi, Abdolvahab Seif
Publikováno v:
Structural Chemistry. 25:941-947
The MP2 method in combination with the aug-cc-pVXZ (X = D and T) basis set has been carried out to examine the complexes between O3 and isostructure species of CO2, CS2 and SCO. Two, two and four minima have been located on the potential energy surfa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::adce80741d2b26cd548015abe2d57648
https://doi.org/10.1007/s11224-013-0365-3
https://doi.org/10.1007/s11224-013-0365-3
Publikováno v:
Computational and Theoretical Chemistry. 1022:86-93
Ab initio calculations at the UMP2/cc-pVTZ level were used to determine the stationary points of fluoroformyloxyl (FCO 2 (C 2V )) with atomic hydrogen reaction on both singlet and triplet potential energy surfaces. One intersystem crossing has been f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f4cae5a9e69bf1a02aba17eb47c6aa43
https://doi.org/10.1016/j.comptc.2013.08.022
https://doi.org/10.1016/j.comptc.2013.08.022
Publikováno v:
Journal of Chemical Sciences. 125:1277-1284
Quantum chemical calculations are carried out in order to investigate the heterodimers of NF3 with isoelectronic and isostructure species of N2O and CO2 in gas phase within the MP2 (Moller–Plesset perturbation) and CCSD(T) levels. Three and four mi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::acb002afc62d4b63e695d4ef77e633e3
https://doi.org/10.1007/s12039-013-0497-4
https://doi.org/10.1007/s12039-013-0497-4
Publikováno v:
Journal of Chemical Sciences. 125:927-932
The reaction paths of hydrogen trioxide (HO3) with sulphur dioxide (SO2) have been investigated on the doublet potential energy surface, theoretically. All species of the title reaction have been optimized at the PMP2(FC)/cc-pVDZ computational level.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fcb5984f22b282dd20851f8f4d4eb486
https://doi.org/10.1007/s12039-013-0464-0
https://doi.org/10.1007/s12039-013-0464-0