Theoretical study of the physical properties of binary SimCn () clusters: An ab initio study

2006 ◽  
Vol 33 (1) ◽  
pp. 249-262 ◽  
Author(s):  
P.S. Yadav ◽  
R.K. Yadav ◽  
S. Agrawal ◽  
B.K. Agrawal
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Theoretical Study ◽  
Ab Initio Study

Ab initio study on physical properties of wurtzite, zincblende, and rocksalt structures of zinc oxide using revised functionals

2015 ◽  
Vol 31 ◽  
pp. 700-708 ◽  
Author(s):  
Fang-Guang Kuang ◽  
Xiao-Yu Kuang ◽  
Shu-Ying Kang ◽  
Ming-Min Zhong ◽  
Xiao-Wei Sun
Keyword(s):  
Zinc Oxide ◽  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Study

Physical properties of half-Heusler YMnZ (Z = Si, Ge, Sn) compounds via ab-initio study

2018 ◽  
Vol 278 ◽  
pp. 10-19 ◽  
Author(s):  
M. Atif Sattar ◽  
Muhammad Rashid ◽  
Fayyaz Hussain ◽  
Muhammad Imran ◽  
M. Raza Hashmi ◽  
...  
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Study

scholarly journals The physical properties of ThCr2Si2- type nickel-based superconductors BaNi2T2 (T = P, As): An ab-initio study

2019 ◽  
Vol 59 ◽  
pp. 58-69 ◽  
Author(s):  
Md. Atikur Rahman ◽  
M. Zahidur Rahaman ◽  
Md. Lokman Ali ◽  
Md. Shahjahan Ali
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Type Nickel

scholarly journals Ab initio study regarding the evaluation of the antioxidant character of cyanidin, delphinidin and malvidin

2012 ◽  
Vol 10 (1) ◽  
pp. 180-186 ◽  
Author(s):  
Raluca Pop ◽  
Mariana Ştefănut ◽  
Adina Căta ◽  
Cristian Tănasie ◽  
Mihai Medeleanu
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Frontier Molecular Orbital ◽  
Hydroxyl Groups ◽  
Molecular Orbital Theory ◽  
Ab Initio Study ◽  
Wide Spread ◽  
Orbital Theory ◽  
Dissociation Enthalpy

AbstractA theoretical study regarding the evaluation of the antioxidant character of three of the most wide-spread anthocyanidins (cyanidin, delphinidin and malvidin) was carried out at ab initio level. Different parameters (bond dissociation enthalpy, ionization potential, proton affinity, and electron transfer enthalpy) were computed for each OH group of the compounds in order to predict their antioxidant capacity. Several molecular descriptors based on frontier molecular orbital theory (hardness, electrophilicity, frontier charge density) were also calculated, as well as the atomic charges corresponding to the O atoms of the hydroxyl groups.

Phase stability and physical properties of BAs and BP compounds: An ab-initio study

2020 ◽  
Vol 22 ◽  
pp. e00434 ◽  
Author(s):  
Y. Megdoud ◽  
R. Mahdjoubi ◽  
M. Amrani ◽  
H. Bendjeddou ◽  
S. Ghemid ◽  
...  
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Phase Stability ◽  
Ab Initio Study

A Theoretical Study of the Astrochemical 13C12CS + H → 12C13CS + H Reaction

2018 ◽  
Vol 71 (4) ◽  
pp. 311
Author(s):  
Dahbia Talbi
Keyword(s):  
Ab Initio ◽  
Exchange Reaction ◽  
Carbon Isotope ◽  
Isotope Exchange ◽  
Theoretical Study ◽  
Ab Initio Study ◽  
Isotope Exchange Reaction ◽  
Interstellar Clouds

A quantitative ab initio study of the carbon isotope-exchange reaction 13C12CS + H → 12C13CS + H was performed at the RCCSD(T)/aug-cc-pVQZ//M06–2X/aug-cc-pVTZ level of theory, revealing that this reaction is barrier-less. This result validates the chemical hypothesis of Furuya et al., who suggested this reaction to be responsible for the 12C13CS/13C12CS isotopomer ratio observed to be higher than unity in cold interstellar clouds.

Bent Cyclopenta-2,4-dienylideneketene: Spectroscopic and ab initio Study of Reactive Intermediate

1998 ◽  
Vol 63 (8) ◽  
pp. 1094-1106 ◽  
Author(s):  
Juliusz G. Radziszewski ◽  
Piotr Kaszynski ◽  
Anders Friderichsen ◽  
Jens Abildgaard
Keyword(s):  
Absorption Spectrum ◽  
Ab Initio ◽  
Phthalic Anhydride ◽  
Infrared Absorption ◽  
Triple Bond ◽  
Theoretical Study ◽  
Infrared Absorption Spectrum ◽  
Matrix Isolation ◽  
Reactive Intermediate ◽  
Ab Initio Study

Results of an experimental and theoretical study of cyclopenta-2,4-dienylideneketene (3), a highly unstable reactive intermediate, are reported. The ketene was prepared, under matrix isolation conditions at 4.2 or 10 K, by laser photocarbonylation of 1,2-didehydrobenzene (1) photogenerated earlier from phthalic anhydride (2). FTIR polarization measurements performed on partially photooriented samples of 3 immobilized in solid neon or argon provide infrared transition moment directions for most of the observed vibrations. Experimental results confirm that the ketene is bent, as predicted by ab initio calculations. Utilizing two isotopically modified 3, 3b and 3c, on the basis of the infrared absorption spectrum alone, we have analyzed and assigned its vibrations in a way, which leaves no doubt about the bent ketene structure. This work was motivated by a long standing confusion surrounding the assignments of the vibrations in 1,2-didehydrobenzene (1), especially of its "triple" bond stretch.

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