Results 291 to 300 of about 166,181 (310)

Nitrobenzamido substitution on thiophene-3-carboxylate: Electrochemical investigation, antioxidant activity, molecular docking, DFT calculations

Journal of Molecular Structure, 2023
Goncagül Serdaroğlu, Nesimi Uludag, Naki Colak   +2 more
exaly  

Ternary halide perovskites for possible optoelectronic applications revealed by Artificial Intelligence and DFT calculations

Materials Chemistry and Physics, 2021
X Bokhimi
exaly  

Insights into CO2 methanation mechanism on cubic ZrO2 supported Ni catalyst via a combination of experiments and DFT calculations

Fuel, 2021
Xianglan Xu, Jia Zhu, Xiuzhong Fang
exaly  

A picture on DFT calculations for perovskite materials

Proceedings of the International Conference on Hybrid and Organic Photovoltaics, 2022
Carlos Echeverría-Arrondo, Iván Mora-Seró   +1 more
openaire   +1 more source

DFT calculations of molecular magnetic properties of coordination compounds

Coordination Chemistry Reviews, 2003
Ilaria Ciofini, Claude A Daul
exaly  

Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers

Journal of Molecular Structure, 2007
Abdulaziz A Al-Saadi, Jaan Laane
exaly  

DFT calculations of thiosemicarbazide, arylisothiocynates, and 1-aryl-2,5-dithiohydrazodicarbonamides as corrosion inhibitors of copper in an aqueous chloride solution

Journal of Industrial and Engineering Chemistry, 2015
Nuha Wazzan
exaly  

Mutual effects of copper and phosphate on their interaction with γ-Al2O3: Combined batch macroscopic experiments with DFT calculations

Journal of Hazardous Materials, 2012
Xuemei Ren, Shitong Yang, Xiaoli Tan
exaly  

Very Strong Ferromagnetic Interaction in a New Binuclear μ-Methoxo-Bridged Mn(III) Complex: Synthesis, Crystal Structure, Magnetic Properties, and DFT Calculations

Journal of the American Chemical Society, 2006
Chahrazed Beghidja, Guillaume Rogez, Jens Kortus   +2 more
exaly  

DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells

Journal of Molecular Structure, 2018
Shimaa Abdel Halim
exaly