Browsing by Author "Arratia Pérez, Ramiro"
Now showing items 1-18 of 18
-
Arratia Pérez, Ramiro; Alvarez Thon, Luis; Fuentealba Rosas, Patricio (ELSEVIER, 2004-10-21)All-electron spin polarized DFT calculations have been performed to optimize the pentagonal bipyramidal (D-5h) geometry of the Cu-7 cluster by using the B3LYP and the B3PW1 functionals with different basis sets. Dirac ...
-
Arratia Pérez, Ramiro; Alvarez Thon, Luis; Fuentealba Rosas, Patricio (2004)All-electron spin polarized DFT calculations have been performed to optimize the pentagonal bipyramidal (D5h) geometry of the Cu7 cluster by using the B3LYP and the B3PW1 functionals with different basis sets. Dirac ...
-
Arratia Pérez, Ramiro; Hernández Acevedo, Lucía; Gómez Jeria, Juan (Elsevier Science B.V., 1995-01-30)Non-relativistic (NR-Xa) and Dirac (DSW-Xa) spin-restricted calculations on the matrix isolated AU3 cluster are reported. It Ís shown that the resolved hyperfine interactions arising from the apical gold atom and the ...
-
David, Jorge; Mendizábal Emaldía, Fernando; Arratia Pérez, Ramiro (AMER CHEMICAL SOC, 2006-06-26)We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)(7)](3-) and Re(CN)(7)(4-) complexes. Both the ground and lowest excited states of each complex split by spin-orbit ...
-
David, Jorge; Mendizábal Emaldía, Fernando; Arratia Pérez, Ramiro (American Chemical Society, 2006)We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)7]3- and Re(CN) 7 4- complexes. Both the ground and lowest excited states of each complex split by spin-orbit ...
-
David, Jorge; Mendizábal Emaldía, Fernando; Arratia Pérez, Ramiro (ELSEVIER, 2006-04-28)We report scalar and four component relativistic density functional calculations on octacyanorhenate [Re(CN)(8)](2-) and [Re(CN)(8)](3-) complexes. The relativistic calculations predict that the molecular g-tensor of the ...
-
David, Jorge; Mendizábal Emaldía, Fernando; Arratia Pérez, Ramiro (Elsevier, 2006)We report scalar and four component relativistic density functional calculations on octacyanorhenate [Re(CN)8]2- and [Re(CN)8]3- complexes. The relativistic calculations predict that the molecular g-tensor of the paramagnetic ...
-
Paredes Gil, Katherine; Mendizábal Emaldía, Fernando; Páez-Hernández, Dayán; Arratia Pérez, Ramiro (Elsevier B.V., 2017)© 2016 Elsevier B.V. The current work scrutinizes the chemical behavior of a set of promissory dyes, the Zn-porphyrins with N-annulated Perylene, WW3m-WW8m, within the most important steps in the solar cell: photoexcitation, ...
-
Ponce, Ingrid; Silva, J. Francisco; Oñate, Ruben; Rezende, Marcos Caroli; Páez, Maritza; Zagal Moya, José H.; Pavez, Jorge; Mendizábal Emaldía, Fernando; Miranda Rojas, Sebastián; Muñoz Castro, Alvaro; Arratia Pérez, Ramiro (2012)We have prepared self-assembled monolayers (SAMs) of 4-aminothiophenol (4-ATP) and 1-(4-mercaptophenyl)-2,6-diphenyl-4-(4-pyridyl)pyridinium tetrafluoroborate (MDPP) functionalized with iron phthalocyanine (FePc) and copper ...
-
Inostroza, Natalia; Mendizábal Emaldía, Fernando; Arratia Pérez, Ramiro; Orellana, Carlos; Linares Flores, Cristian (Springer, 2016)We report a computational study of a series of organic dyes built with triphenylamine (TPA) as an electron donor group. We designed a set of six dyes called (TPA-n, where n=0-5). In order to enhance the electron-injection ...
-
Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC): A density functional theory study Mendizábal Emaldía, Fernando; Lopéz, Alfredo; Arratia Pérez, Ramiro; Zapata Torres, Gerald (Elsevier, 2015)The interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dyesensitized solar cells (DSSCs) have been studied through calculations based on density functional theory (DFT) at the ...
-
Mendizábal Emaldía, Fernando; Lopéz, Alfredo; Arratia Pérez, Ramiro; Inostroza, Natalia; Linares Flores, Cristian (Springer Verlag, 2015)© 2015, Springer-Verlag Berlin Heidelberg. The interaction of the dye YD2 with a cluster of (anatase-phase) TiO<inf>2</inf> (which is utilized in dye-sensitized solar cells, DSSCs) and electron injection by the ...
-
Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study Mendizábal Emaldía, Fernando; Lopéz, Alfredo; Arratia Pérez, Ramiro; Inostroza, Natalia; Linares Flores, Cristian (Springer, 2015)The interaction of the dye YD2 with a cluster of (anatase-phase) TiO2 (which is utilized in dye-sensitized solar cells, DSSCs) and electron injection by the dye into the cluster were studied by performing density functional ...
-
Linares Floresa, Cristian; Mendizábal Emaldía, Fernando; Arratia Pérez, Ramiro; Inostroza, Natalia; Orellana, Carlos (Elsevier, 2015)A series of zinc phthalocyanine dyes with different electron-donating and electron-withdrawing substituents and using the COOH as the anchor group that interacts with the semiconductor (TiO2) surface, were studied employing ...
-
Muñoz Castro, Alvaro; Gómez, Tatiana; MacLeod Carey, Desmond; Miranda Rojas, Sebastián; Mendizábal Emaldía, Fernando; Zagal Moya, José H.; Arratia Pérez, Ramiro (American Chemical Society, 2016)© 2016 American Chemical Society.Gold-graphene interaction at the interface is evaluated through different polyaromatic hydrocarbons (PAH), accounted by C6H6, C24H12, C54H16, and C96H18, focusing into different energetic ...
-
Muñoz Castro, Álvaro; Gómez, Tatiana; MacLeod Carey, Desmond; Miranda Rojas, Sebastián; Mendizábal Emaldía, Fernando; Zagal Moya, José H.; Arratia Pérez, Ramiro (Amer Chemical Society, 2016)Gold−graphene interaction at the interface is evaluated through different polyaromatic hydrocarbons (PAH), accounted by C6H6, C24H12, C54H16, and C96H18, focusing into different energetic terms related to the overall ...
-
Miranda Rojas, Sebastián; Salazar Molina, Richard; Kaestner, Johannes; Arratia Pérez, Ramiro; Mendizábal Emaldía, Fernando (Royal Soc. Chemistry, 2016)It is widely known that sulfur ligands, such as alkanethiols or phenothiols and their derivatives, are useful anchor systems for gold materials due to the high affinity of sulfur to gold surfaces. In this study we use DFT ...
-
Miranda Rojas, Sebastián; Muñoz Castro, Alvaro; Arratia Pérez, Ramiro; Mendizábal Emaldía, Fernando (2013)The interaction of thiol and thiolate containing molecules with gold (S-Au) has gained increasing interest because of its applications in molecular electronic devices and catalysis. In this context, the enhanced conductivity ...