Ab initio study of PbCr(1−x)SxO4 solid solution: an inside look at Van Gogh Yellow degradation

Ab initio molecular orbital and density functional theory (DFT) calculations, used to calculate the structure optimisation and configurational features of cyclodeca-1,2,4,6,7,9-hexaene (1) and cyclodeca-1,2,4,6,8,9-hexaene (2), showed that the important structures in compound 1 are: RZRZ ( D2 symmetry), RZSZ ( C2h symmetry) and for compound 2 are: RSZZ ( C1 symmetry), RRZZ ( C2 symmetry).

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Ab initio study on plane defects in zirconium–hydrogen solid solution and zirconium hydride

Acta Materialia ◽

10.1016/j.actamat.2010.03.034 ◽

2010 ◽

Vol 58 (11) ◽

pp. 3927-3938 ◽

Cited By ~ 67

Author(s):

Yutaka Udagawa ◽

Masatake Yamaguchi ◽

Hiroaki Abe ◽

Naoto Sekimura ◽

Toyoshi Fuketa

Keyword(s):

Solid Solution ◽

Ab Initio ◽

Zirconium Hydride ◽

Ab Initio Study

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The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study

Physical Chemistry Chemical Physics ◽

10.1039/c6cp04694k ◽

2016 ◽

Vol 18 (45) ◽

pp. 31277-31285 ◽

Cited By ~ 7

Author(s):

Michael A. Parkes ◽

David A. Tompsett ◽

Mayeul d'Avezac ◽

Gregory J. Offer ◽

Nigel P. Brandon ◽

...

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Defect Structure ◽

Low Energy ◽

Ab Initio Study ◽

Large Database ◽

Ion Conductor ◽

Oxide Ion Conductor ◽

Oxide Ion ◽

Atomistic Structure

GGA-DFT calculations performed on a large database of 6.7 mol% YSZ structures are compared to previous studies revealing a new low energy defect structure for this important oxide ion conductor.

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Decomposition of [2-Pyr(SiMe3)2C]2SbCl into the Stibaalkene [2-Pyr(SiMe3)2C−SbC(SiMe3)2-Pyr]: Solid, Solution, and ab Initio Study

Organometallics ◽

10.1021/om034229+ ◽

2004 ◽

Vol 23 (3) ◽

pp. 446-453 ◽

Cited By ~ 14

Author(s):

Philip C. Andrews ◽

John E. McGrady ◽

Peter J. Nichols

Keyword(s):

Solid Solution ◽

Ab Initio ◽

Ab Initio Study

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An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH3-CH2-NH-C(=NH)NH2] and protonated [CH3-CH2-NH-C(NH2)2] forms

Canadian Journal of Chemistry ◽

10.1139/v00-065 ◽

2000 ◽

Vol 78 (5) ◽

pp. 626-641 ◽

Cited By ~ 2

Author(s):

Melody L Mak ◽

Salvatore J Salpietro ◽

R Daniel Enriz ◽

Imre G Csizmadia

Keyword(s):

Dft Calculations ◽

Conformational Analysis ◽

Ab Initio ◽

Internal Symmetry ◽

Basis Sets ◽

Side Chain ◽

Torsional Angle ◽

Ab Initio Study ◽

Single Isomer ◽

Arginine Side Chain

To explore the conformation intricacies of the guanidine group in the arginine side chain, ab initio computations have been carried out with ethylguanidine and the ethyl guanidinium ion. HF computations have been performed using 3-21G and 6-31G basis sets and DFT calculations were carried out at the B3LYP/6-31G(d) level of theory. The ethyl guanidinium ion has a single isomer due to its internal symmetry, although this structure has at least three conformations. However, several structures were found and optimized for ethylguanidine, involving the endo- and exo- orientation of the lone NH and torsional angle χ6, as well as the torsional modes associated with χ4 and χ5. Torsional angle χ5 gives rise to s-cis and s-trans structures.Key words: ethylguanidine, ethylguanidinium ion, ab initio MO, arginine side-chain, conformational analysis.

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