Browsing by Subject "DFT"

Now showing items 21-32 of 32

    • Relationship between electronic structures and antiplasmodial activities of xanthone derivatives: a 2D-QSAR ... 
      Kpotin, Gaston A.; Bédé, Affoué Lucie; Houngue-Kpota, Alice; Anatovi, Wilfried; Kuevi, Urbain A.; Atohoun, Guy S.; Mensah, Jean Baptiste; Gómez Jeria, Juan; Badawi, Michael (Springer New York LLC, 2019)
      Malaria is an important disease causing many death in several countries of Africa and Asia. In these continents, some plants such as Garcinia cola are used to fight against this disease because they contain xanthone ...
    • Structural antitumoral activity relationships of synthetic chalcones 
      Echeverría, César; Santibáñez, Juan Francisco; Donoso Tauda, Óscar; Escobar, Carlos A.; Ramírez Tagle, Rodrigo (2009)
      Relationships between the structural characteristic of synthetic chalcones and their antitumoral activity were studied. Treatment of HepG2 cells for 24 h with synthetic 2'-hydroxychalcones resulted in apoptosis induction ...
    • Structure and bonding in the hydrothermally synthesized copper(I) complex Cu4(μ2-Cl)4(BIPY)2 
      Moreno, Yanko; Spodine Spiridonova, Evgenia; Vega, Andrés; Saillard, Jean Yves (Elsevier S.A., 2003)
      The title compound corresponds to a molecular product of the hydrothermal reaction of CuCl2, Zn, and BIPY (BIPY=2,2′-bipyridine) in the presence of phosphoric acid. The structure of the neutral complex Cu 4(μ2-Cl)4(BIPY)2 ...
    • Surface-enhanced Raman scattering and density functional theory studies of bis(4-aminophenyl)sulfone 
      Díaz Fleming, Guillermo; Célis, Freddy; Fredes, Carlos; Campos Vallette, Marcelo; Aliaga, Alvaro E.; Koch, Rainer (2010)
      Raman and surface-enhanced Raman scattering (SERS) spectra of dapsone by using colloidal silver nanoparticles have been recorded. Density functional theory was used for the optimization of ground state geometries and ...
    • Synthesis, characterization, spectroscopic properties and DFT study of a new pyridazinone family 
      Arrue, Lily; Rey, Marina; Rubilar Hernández, Carlos; Correa, Sebastián; Molins, Elies; Norambuena Morales, Lorena; Zarate, Ximena; Schott, Eduardo (Elsevier, 2017)
      Nitrogen compounds are widely investigated due to their pharmacological properties such as antihypertensive, antinociceptive, antibacterial, antifungal, analgesic, anticancer and inhibition activities and lately even as ...
    • Tailoring electroactive surfaces by non template molecular assembly. Towards electrooxidation of L-cysteine 
      Santander Nelli, Mireya; Silva, Carlos P.; Espinoza Vergara, Javier; Silva, Juan F.; Olguín, Camila F.; Cortés Arriagada, Diego; Zagal Moya, José H.; Mendizábal Emaldía, Fernando; Díez Pérez, Ismael; Pavez, Jorge (Elsevier, 2017)
      We have prepared a nanoelectrode ensemble containing vertically aligned single walled carbon nanotubes (SWCNTs) using a non-template molecular self-assembling strategy. We used a bottom-up construction approach to assemble ...
    • Tailoring electroactive surfaces by non-template molecular assembly. Towards electrooxidation of L-cysteine 
      Santander Nelli, Mireya; Silva, Carlos P.; Espinoza Vergara, Javier; Silva, Juan F.; Olguín, Camila F.; Cortés Arriagada, Diego; Zagal Moya, José H.; Mendizábal Emaldía, Fernando; Díez Pérez, Ismael; Pavez, Jorge (Elsevier Ltd, 2017)
      © 2017 Elsevier Ltd We have prepared a nanoelectrode ensemble containing vertically aligned single walled carbon nanotubes (SWCNTs) using a non-template molecular self-assembling strategy. We used a bottom-up construction ...
    • The characterization of anti-T-cruzi activity relationships between ferrocenyl, cyrhetrenyl complexes and ... 
      Echeverría, César; Romero, Valentina; Arancibia, Rodrigo; Klahn, Hugo; Montorfano, Ignacio; Armisen Yáñez, Ricardo; Borgna, Vincenzo; Simon, Felipe; Ramírez Tagle, Rodrigo (Springer, 2016)
      Trypanosoma cruzi (T. cruzi) is the parasite that causes Chagas disease. Nifurtimox is the most used drug against the T. cruzi, this drug increases intermediaries nitro group, being mainly responsible for the high toxicity ...
    • Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease 
      Yáñez Osses, Osvaldo Andrés; Osorio, Manuel Isaías; Areche Medina, Carlos Alberto; Vásquez Espinal, Alejandro; Bravo, Jéssica; Sandoval Aldana, Angélica; Pérez Donoso, José M.; González Nilo, Fernando Danilo; Matos, María Joao; Osorio, Edison; García Beltrán, Olimpo José; Tiznado Vásquez, William Artemio (Elsevier, 2021)
      Cocoa beans contain antioxidant molecules with the potential to inhibit type 2 coronavirus (SARS-CoV-2), which causes a severe acute respiratory syndrome (COVID-19). In particular, protease. Therefore, using in silico ...
    • Theoretical EPR study of Nitroindazoles: 3-Alkoxy, 3-Hydroxy and 3-Oxo Derivatives 
      Rodríguez Becerra, Jorge; Olea Azar, Claudio; Zapata Torres, Gerald Amilcar; Mendizábal Emaldía, Fernando; Gonzáles, Mercedez; Cerecetto, Hugo (SOC BRASILEIRA QUIMICA, 2010-07-01)
      Um estudo de DFT em derivados 5-NI foi realizado em diferentes níveis de teoria, a fim procurar a melhor metodologia para calcular constantes de acoplamento hiperfinas (hfccs), distribuições da densidade da rotação e ...
    • Theoretical investigation of the molecular structure and molecular docking of etoricoxib 
      Sadasivam, Kandasamy; Salgado Morán, Guillermo; Mendoza Huizar, Luis Humberto; Cardona Villada, Wilson; Gerli Candia, Lorena; Meneses Olmedo, Lorena Maribel; Cuesta Hoyos, Sebastián (Soc Chilena Química, 2020)
      In this work, a computational chemical study of Etoricoxib was carried out at the X/6311G(d,p) (where X=B3LYP, M06 and omega B97XD) level of theory, at the gas, aqueous and ethanol phases. Through the chemical reactivity ...
    • Theoretical study of chlordecone and surface groups interaction in an activated carbon model under acidic ... 
      Gamboa Carballo, Juan; Melchor Rodríguez, Kenia; Hernández Valdés, Daniel; Enríquez Victorero, Carlos; Montero Alejo, Ana Lilian; Gaspard, Sarra; Jáuregui Haza, Ulises (Elsevier, 2016)
      Activated carbons (ACs) are widely used in the purification of drinking water without almost any knowledge about the adsorption mechanisms of the persistent organic pollutants. Chlordecone (CLD, Kepone) is an organochiorinated ...