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Crystal structure elucidation and DFT studies of imidazopyridine-pyrazoline derivative

2022 ◽  
Vol 1251 ◽  
pp. 132063
Author(s):  
P. Akhileshwari ◽  
K. Sharanya ◽  
Hamdi Hamid Sallam ◽  
M.A. Sridhar ◽  
N.K. Lokanath
Keyword(s):  
Crystal Structure ◽  
Structure Elucidation ◽  
Dft Studies ◽  
Pyrazoline Derivative

Coralloid-Pt nanodendrites decorated nanoporous gold films with exceptional ORR performance and ab initio DFT studies

2022 ◽  
Vol 578 ◽  
pp. 152117
Author(s):  
Conghui Si ◽  
Xuejiao Yan ◽  
Qifang Lu ◽  
Enyan Guo ◽  
Jing Luo ◽  
...  
Keyword(s):  
Ab Initio ◽  
Nanoporous Gold ◽  
Gold Films ◽  
Dft Studies ◽  
Ab Initio Dft

Combined in situ XAS and DFT studies on the role of Pt in zeolite-supported metal catalysts for selective n-hexane isomerization

Fuel ◽  
2022 ◽  
Vol 314 ◽  
pp. 123099
Author(s):  
Yuwanda Injongkol ◽  
Pongtanawat Khemthong ◽  
Nuttapon Yodsin ◽  
Yutthana Wongnongwa ◽  
Narongrit Sosa ◽  
...  
Keyword(s):  
Metal Catalysts ◽  
Supported Metal Catalysts ◽  
Dft Studies ◽  
In Situ Xas ◽  
Supported Metal

Schiff base-type copper(I) complexes exhibiting high molar extinction coefficients: Synthesis, characterization and DFT studies

2022 ◽  
Vol 1249 ◽  
pp. 131638
Author(s):  
Jie Lv ◽  
Yinfu Lu ◽  
Jinglan Wang ◽  
Feng Zhao ◽  
Yibo Wang ◽  
...  
Keyword(s):  
Schiff Base ◽  
Dft Studies ◽  
Extinction Coefficients ◽  
Molar Extinction Coefficients

UV-Visible spectroscopic and DFT studies of the binding of ciprofloxacin hydrochloride antibiotic drug with metal ions at numerous temperatures

2022 ◽  
Author(s):  
Mohammed Ashraf Uddin ◽  
Bupasha Hekim Sutonu ◽  
Malik Abdul Rub ◽  
Shamim Mahbub ◽  
Maha Moteb Alotaibi ◽  
...  
Keyword(s):  
Metal Ions ◽  
Dft Studies ◽  
Ciprofloxacin Hydrochloride ◽  
Antibiotic Drug ◽  
Uv Visible

Synthesis, single-crystal X-ray diffraction, NLO and DFT studies of centrosymmetric 4-amino-3,5-dimethyl-1H-pyrazolium citrate monohydrate salt

2022 ◽  
Author(s):  
B. Radhika ◽  
J. Prashanth ◽  
Srinivas Basavoju ◽  
S. Jyothi ◽  
B. Venkatram Reddy
Keyword(s):  
Single Crystal ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
X Ray

Graphene oxide nanosheets functionalized protected amine for tuning of interlayer d-spacing with DFT studies: A versatile material design

2022 ◽  
Author(s):  
Jebasingh Bhagavathsingh ◽  
Ramesh Pugulanthi ◽  
Parimala Devi ◽  
Abiram Angamuthu ◽  
Doondi Kumar Janapala ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Material Design ◽  
Dft Studies ◽  
Graphene Oxide Nanosheets

Growth, optical, electrical properties and DFT studies on piperidinium 4-nitrophenolate NLO single crystal in acetone

2022 ◽  
pp. 126512
Author(s):  
R. Durgadevi ◽  
A. Suvitha ◽  
T. Arumanayagam
Keyword(s):  
Electrical Properties ◽  
Single Crystal ◽  
Dft Studies

Thiazole derivatives: Synthesis, characterization, biological and DFT studies

2022 ◽  
pp. 132374
Author(s):  
Karthik Rajagopal ◽  
Saravanan Dhandayutham ◽  
Manivannan Nandhagopal ◽  
Mathivanan Narayanasamy ◽  
Mohamed I Elzagheid ◽  
...  
Keyword(s):  
Dft Studies ◽  
Thiazole Derivatives
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