Results 281 to 290 of about 1,238,882 (296)

Effective Removal of Hg2+ and Cd2+ in Aqueous Systems by Fe–Mn Oxide Modified Biochar: A Combined Experimental and DFT Calculation

Desalination, 2023
Yuebing Sun, Xuefeng Liang, Tong Sun
exaly  

DFT Calculations of Molecular Magnetic Properties of Coordination Compounds

Coordination Chemistry Reviews, 2003
Ilaria Ciofini
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  

Mutual Effects of Copper and Phosphate on Their Interaction With γ-Al2O3: Combined Batch Macroscopic Experiments With DFT Calculations

Journal of Hazardous Materials, 2012
Shitong Yang, Xiangke Wang, Xuemei Ren
exaly  

Adsorption Mechanisms of Ibuprofen and Naproxen to UiO-66 and UiO-66-NH2: Batch Experiment and DFT Calculation

Chemical Engineering Journal, 2019
Si Li, Xiao-Qiang Cao, Weiling Sun
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  

Synthesis, Biological Evaluation and DFT Calculation of Novel Pyrazole and Pyrimidine Derivatives

Journal of Molecular Structure, 2019
Asmaa M Fahim, Ahmad M. Farag
exaly  

A Pedestrian's Guide to DFT Calculations

2017
openaire   +1 more source

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  

Conformational Study of Ketoprofen by Combined DFT Calculations and Raman Spectroscopy

International Journal of Pharmaceutics, 2006
João Sousa, Francisco Veiga, Eugénia Pina   +2 more
exaly