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Renato D. Cunha, Livia J. Ferreira, Ednilsom Orestes, Mauricio D. Coutinho-Neto, James M. de Almeida, Rogério M. Carvalho, Cleiton D. Maciel, Carles Curutchet and Paula Homem-de-Mello
Naphthenic Acids (NA) are important oil extraction subproducts. These chemical species are one of the leading causes of marine pollution and duct corrosion. For this reason, understanding the behavior of NAs in different saline conditions is one of the c...
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Ol?ha O. Brovarets? and Dmytro M. Hovorun
The quercetin molecule is known to be an effective pharmaceutical compound of a plant origin. Its chemical structure represents two aromatic A and B rings linked through the C ring containing oxygen and five OH hydroxyl groups attached to the 3, 3', 4', ...
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Mahdi Faghihnasiri, Vahid Najafi, Farzaneh Shayeganfar and Ali Ramazani
Current research aims to investigate the mechanical properties of rare earth perovskite ferrites (RFeO3, R = La, Eu, Gd) utilizing density functional theory (DFT) calculations. Using the revised Perdew?Burke?Ernzerhof approximation for solids (PBEsol) ap...
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Konstantin Grishakov, Konstantin Katin and Mikhail Maslov
Quantum?chemical calculations of the electronic characteristics of carbon and boron-doped silicon polyprismanes were carried out, and the atomic hydrogen adsorption on these structures was analyzed. It was established that silicon polyprismanes doped wit...
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Alexey V. Sulimov,Danil C. Kutov,Anna S. Taschilova,Ivan S. Ilin,Nadezhda V. Stolpovskaya,Khidmet S. Shikhaliev,Vladimir B. Sulimov
Two stages virtual screening of a database containing several thousand low molecular weight organic compounds is performed with the goal to find inhibitors of SARS-CoV-2 main protease. Overall near 41000 different 3D molecular structures have been genera...
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