Descubre y comparte nuestro conocimiento público

Mendizábal Emaldía, Fernando ,  Miranda Rojas, Sebastián ,  Barrientos Poblete, Lorena ,  [A comparative study between post-Hartree–Fock methods and density functional theory in closed-shell aurophilic attraction]

Rodríguez Becerra, Jorge ,  Olea Azar, Claudio ,  Zapata Torres, Gerald Amilcar ,  Mendizábal Emaldía, Fernando ,  Gonzáles, Mercedez ,  Cerecetto, Hugo ,  [Theoretical EPR study of Nitroindazoles: 3-Alkoxy, 3-Hydroxy and 3-Oxo Derivatives]

Cerón, María Luisa ,  Herrera, Barbara ,  Araya Figueroa, Paulo ,  Gracia Caroca, Francisco ,  Toro Labbé, Alejandro ,  [Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study]

Flores-Sumoza, Maryury ,  Alcazar, Jackson J. ,  Marquez, Edgar ,  Mora, Jose R. ,  Lezama, Jesus ,  Puello, Esneyder ,  [Classical QSAR and Docking Simulation of 4-Pyridone Derivatives for Their Antimalarial Activity] ,  Classical QSAR and Docking Simulation of 4-Pyridone Derivatives for Their Antimalarial Activity

Moreno, M. ,  Zacarias, A. ,  Velasquez, L. ,  Gonzalez, G. ,  Alegría-Arcos, M. ,  Gonzalez-Nilo, F. ,  Gross, E.K.U. ,  [Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide] ,  Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide

Gómez Jeria, Juan ,  [A DFT Study of the Inhibition of the Papain-like Protease (PLpro) from the SARS Coronavirus by a Group of 4-Piperidinecarboxamide Derivatives]

Moya, SA ,  Yanez, M ,  Perez, C ,  Lopez, R ,  Zuniga, C ,  Cardenas-Jiron, G ,  [MECHANISTIC STUDY OF A RUTHENIUM HYDRIDE COMPLEX OF TYPE [RuH(CO)(N-N)(PR3)2]+ AS CATALYST PRECURSOR FOR THE HYDROFORMYLATION REACTION OF 1-HEXENE] ,  MECHANISTIC STUDY OF A RUTHENIUM HYDRIDE COMPLEX OF TYPE [RuH(CO)(N-N)(PR3)2]+ AS CATALYST PRECURSOR FOR THE HYDROFORMYLATION REACTION OF 1-HEXENE

Aicha, Y.A. ,  Bouzzine, S.M. ,  Zair, T. ,  Bouachrine, M. ,  Hamidi, M. ,  Salgado-Morán, G. ,  Tagle, R.R. ,  Mendoza-Huizar, L.H. ,  [Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study] ,  Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study

Lashgari, A. ,  Ghamami, S. ,  Govindarajan, M. ,  Salgado-Morán, G. ,  Romero, P.M. ,  Candia, L.G. ,  [A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)] ,  A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)

Martínez-Cifuentes, M. ,  Cardona, W. ,  Saitz, C. ,  Weiss-López, B. ,  Araya-Maturana, R. ,  [A study about regioisomeric hydroquinones with multiple intramolecular hydrogen bonding] ,  A study about regioisomeric hydroquinones with multiple intramolecular hydrogen bonding