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Simone Pezzotti and Marie-Pierre Gaigeot
The knowledge of the water structure at the interface with the air in acidic pH conditions is of utmost importance for chemistry in the atmosphere. We shed light on the acidic air-water (AW) interfacial structure by DFT-MD simulations of the interface co...
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Sara Ghezali,Amina Mahdad-Benzerdjeb
Pág. 141 - 152
The aim of this work is to explore the adsorption process of an organic pollutant the 2,4,6-trichlorophenol on the clay mineral (kaolinite) surface in order to identify the sites of adsorption as well as conformations corresponding to the lowest energies...
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Yun-Ping Liu, Huei-Ru Fuh and Yin-Kuo Wang
The research based on density functional theory was carried out using generalized gradient approximation (GGA) for full-structural optimization and the addition of the correlation effect (GGA + U (Coulomb parameter)) in a double perovskite structure, A2B...
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Roderick I. L. Guthrie, Mihaiela Isac and Donghui Li
Pág. 1805 - 1813
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