Antimicrobial Investigation and Structural Study of 4′-Methylazobenzene-2-sulfenyl Thiocyanate by X-Ray Diffraction, DFT, and Ab Initio HF Calculations

Heteroatom Chemistry ◽

10.1002/hc.21124 ◽

2013 ◽

Vol 24 (6) ◽

pp. 502-509 ◽

Author(s):

Tirtha Bhattacharjee ◽

Pranjit Barman ◽

Tapan Thakuria ◽

Rupam Sarma ◽

Ranjan Dutta Kalita ◽

...

Keyword(s):

Ab Initio ◽

Structural Study ◽

X Ray Diffraction ◽

X Ray ◽

Ab Initio Hf ◽

Hf Calculations

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Ab Initio Structural Study on Nb-doped Pb(Zr0.97Ti0.03)O3Ceramic Material by Synchrotron X-Ray Diffraction

Japanese Journal of Applied Physics ◽

10.7567/jjaps.38s1.104 ◽

1999 ◽

Vol 38 (S1) ◽

pp. 104 ◽

Author(s):

Hongchao Liu ◽

Hideo Toraya

Keyword(s):

Ab Initio ◽

Structural Study ◽

X Ray Diffraction ◽

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Corrosion-induced microstructure degradation of copper in sulfide-containing simulated anoxic groundwater studied by synchrotron high-energy X-ray diffraction and ab-initio density functional theory calculation

Corrosion Science ◽

10.1016/j.corsci.2021.109390 ◽

2021 ◽

Vol 184 ◽

pp. 109390

Author(s):

Fan Zhang ◽

Cem Örnek ◽

Min Liu ◽

Timo Müller ◽

Ulrich Lienert ◽

...

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculation ◽

High Energy ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Theory Calculation

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Structural Study of Cu-Deficient Cu$_{2(1-x)}$ZnSnSe$_{4}$ Solar Cell Materials by X-ray Diffraction and X-ray Absorption Fine Structure

Japanese Journal of Applied Physics ◽

10.1143/jjap.51.10nc28 ◽

2012 ◽

Vol 51 ◽

pp. 10NC28 ◽

Author(s):

Feng Gao ◽

Seiji Yamazoe ◽

Tsuyoshi Maeda ◽

Takahiro Wada

Keyword(s):

Fine Structure ◽

Structural Study ◽

X Ray Diffraction ◽

X Ray ◽

Absorption Fine ◽

X Ray Absorption

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Structural study of amorphous Al0.20As0.50Te0.30, Al0.10As0.40Te0.50 and Al0.10As0.20Te0.70 by x-ray diffraction (I)

Journal of Non-Crystalline Solids ◽

10.1016/0022-3093(85)90320-5 ◽

1985 ◽

Vol 70 (2) ◽

pp. 211-219 ◽

Author(s):

Juan José Del Val ◽

Luis Esquivias ◽

Pedro Luis Olano ◽

Francisco Sanz

Keyword(s):

Structural Study ◽

X Ray Diffraction ◽

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Structural Study of an Unusual Diels-Alder Adduct

Australian Journal of Chemistry ◽

10.1071/ch9922089 ◽

1992 ◽

Vol 45 (12) ◽

pp. 2089 ◽

Author(s):

EL Ghisalberti ◽

BW Skelton ◽

AH White

Keyword(s):

Single Crystal ◽

Diffraction Study ◽

Structural Study ◽

Spectroscopic Studies ◽

Diels Alder ◽

X Ray Diffraction ◽

X Ray ◽

Naturally Occurring ◽

Chemical Evidence ◽

The structure of the compound obtained on heating the naturally occurring clerodane furanoditerpene (1) had been formulated as (2) on the basis of spectroscopic studies. A single-crystal X-ray diffraction study on the dihydro derivative of (2) has confirmed this and provides support for the stereochemistry previously assigned to (1) on the basis of chemical evidence.

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High pressure structural study of β-Ti3O5: X-ray diffraction and Raman spectroscopy

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2012.04.036 ◽

2012 ◽

Vol 192 ◽

pp. 356-359 ◽

Author(s):

Ye Wu ◽

Qian Zhang ◽

Xiang Wu ◽

Shan Qin ◽

Jing Liu

Keyword(s):

Raman Spectroscopy ◽

High Pressure ◽

Structural Study ◽

X Ray Diffraction ◽

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X-ray diffraction structural study of nonbonding interactions and coordination in heteroorganic compounds. Part XXVI. X-ray diffraction structural study of 1-chloromercuri-2-dimethylaminomethylferrocene

Journal of Structural Chemistry ◽

10.1007/bf00749382 ◽

1985 ◽

Vol 26 (3) ◽

pp. 428-432 ◽

Author(s):

L. G. Kuz'mina ◽

Yu. T. Struchkov ◽

L. L. Troitskaya ◽

V. I. Sokolov

Keyword(s):

Structural Study ◽

X Ray Diffraction ◽

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Tetraaquabis(2-hydroxyethylammonium)nickel(II) and tetraaquabis(2-hydroxyethylammonium)cobalt(II) disulfates as studied by X-ray diffraction, vibrational spectroscopy and ab initio geometry optimization

Solid State Sciences ◽

10.1016/s1293-2558(02)01277-3 ◽

2002 ◽

Vol 4 (4) ◽

pp. 455-460 ◽

Author(s):

Panče Naumov ◽

Vera Jordanovska ◽

Michael G.B Drew ◽

Seik Weng Ng

Keyword(s):

Ab Initio ◽

Vibrational Spectroscopy ◽

Geometry Optimization ◽

X Ray Diffraction ◽

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Structural Study of Amorphous Fe89Nd7B4 and Fe89Zr7B4 Alloys by X-ray Diffraction

High Temperature Materials and Processes ◽

10.1515/htmp.1997.16.1.57 ◽

1997 ◽

Vol 16 (1) ◽

pp. 57-64 ◽

Author(s):

Changyong Park, ◽

Masatoshi Saito, ◽

Akira Takeuchi, ◽

Akihisa Inoue, ◽

Yoshio Waseda,

Keyword(s):

Structural Study ◽

X Ray Diffraction ◽

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Molecular structure and vibrational and chemical shift assignments of 3-(2-Hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione by DFT and ab initio HF calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.01.020 ◽

2009 ◽

Vol 73 (1) ◽

pp. 212-217 ◽

Author(s):

Davut Avcı ◽

Yusuf Atalay ◽

Mehmet Şekerci ◽

Muharrem Dinçer

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Ab Initio ◽

Chemical Shift Assignments ◽

Ab Initio Hf ◽

Hf Calculations

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