A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene
Barboza, Cristina Aparecida, Vazquez, Pedro Antonio Muniz, Mac-Leod Carey, Desmond, Arratia-Perez, Ramiro
Published in International journal of quantum chemistry (15.10.2012)
Published in International journal of quantum chemistry (15.10.2012)
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Journal Article
Electronic structure and metal–metal communication in (CpM)2(as-indacene) and (CpM)2(s-indacene) (M = Mn, Fe, Co, Ni) complexes: a DFT investigation
Garland, Maria Teresa, Kahlal, Samia, Carey, Desmond Mac-Leod, Arratia-Pérez, Ramiro, Manríquez, Juan Manuel, Saillard, Jean-Yves
Published in New journal of chemistry (2011)
Published in New journal of chemistry (2011)
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Journal Article
π-Donor/Acceptor Effect on Lindqvist Type Polyoxomolibdates Because of Various Multiple-Bonded Nitrogenous Ligands
Carey, Desmond Mac-Leod, Muñoz-Castro, Alvaro, Bustos, Carlos J, Manríquez, Juan M, Arratia-Pérez, Ramiro
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.07.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.07.2007)
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Journal Article
Methylation and the system-size effect over the structural, electronic, magnetic (NICS) and reactive properties of pentalene derivatives
Barboza, Cristina A., Barboza, Ezequiel, Arratia-Perez, Ramiro, Carey, Desmond Mac-Leod
Published in Chemical physics letters (30.08.2012)
Published in Chemical physics letters (30.08.2012)
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Journal Article
A new copper(I) coordination polymer from 2,6-bis(1H-benzotriazol-1-ylmethyl)pyridine: Synthesis, characterization, and use as additive in transparent submicron UV filters
Nuñez-Dallos, Nelson, Lopez-Barbosa, Natalia, Muñoz-Castro, Alvaro, Mac-Leod Carey, Desmond, De Nisi, Assunta, Monari, Magda, Osma, Johann F., Hurtado, John
Published in Journal of coordination chemistry (02.10.2017)
Published in Journal of coordination chemistry (02.10.2017)
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Journal Article
New mono and bimetallic iron complexes derived from partially methylated s-indacene. Evidence of a trinuclear iron s-indacene complex
Morales-Verdejo, César, Martínez-Díaz, Iván, Adams, Christopher, Araneda, Juan Felipe, Oehninger, Luciano, Mac-Leod Carey, Desmond, Muñoz-Castro, Alvaro, Arratia-Pérez, Ramiro, Chávez, Ivonne, Manríquez, Juan Manuel
Published in Polyhedron (17.02.2014)
Published in Polyhedron (17.02.2014)
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Journal Article
Chromium(III) complexes with terdentate 2,6-bis(azolylmethyl)pyridine ligands: Synthesis, structures and ethylene polymerization behavior
Hurtado, John, Carey, Desmond Mac-Leod, Muñoz-Castro, Alvaro, Arratia-Pérez, Ramiro, Quijada, Raúl, Wu, Guang, Rojas, René, Valderrama, Mauricio
Published in Journal of organometallic chemistry (15.07.2009)
Published in Journal of organometallic chemistry (15.07.2009)
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Journal Article
Inside a Superatom: The M7q (M=Cu, Ag, q=1+, 0, 1−) Case
Muñoz-Castro, Alvaro, Mac-Leod Carey, Desmond, Arratia-Pérez, Ramiro
Published in Chemphyschem (22.02.2010)
Published in Chemphyschem (22.02.2010)
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Journal Article
Relativistic calculations of aminotroponiminate complexes containing group 15 (P, As, Sb, Bi) elements
Pop, Lucian-Cristian, Mac-Leod Carey, Desmond, Muñoz-Castro, Alvaro, Silaghi-Dumitrescu, Luminita, Castel, Annie, Arratia-Pérez, Ramiro
Published in Polyhedron (24.03.2011)
Published in Polyhedron (24.03.2011)
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Journal Article
Bis[2‐(2,4‐dioxopentan‐3‐ylidene‐κO)‐1‐(4‐methoxyphenyl)hydrazinato‐κN1]copper(II)
Mac‐Leod‐Carey, Desmond A., Bustos, Carlos, Schott, Eduardo, Alvarez‐Thon, Luis, Fuentealba, Mauricio
Published in Acta crystallographica. Section E, Structure reports online (01.03.2007)
Published in Acta crystallographica. Section E, Structure reports online (01.03.2007)
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Journal Article
Tuning the molecular/electronic structure of new substituted pyrazoles: Synthesis, biological trials, theoretical approaches and Hammett correlations
Bustos, Carlos, Alvarez-Thon, Luis, Molins, Elies, Moreno-Villoslada, Ignacio, Vallejos-Contreras, Gabriel, Sánchez, Christian, Zarate, Ximena, Mac-Leod Carey, Desmond, Schott, Eduardo
Published in Journal of molecular structure (05.11.2018)
Published in Journal of molecular structure (05.11.2018)
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Journal Article
Surface on Surface. Survey of the Monolayer Gold–Graphene Interaction from Au12 and PAH via Relativistic DFT Calculations
Muñoz-Castro, Alvaro, Gomez, Tatiana, Carey, Desmond MacLeod, Miranda-Rojas, Sebastian, Mendizabal, Fernando, Zagal, Jose H, Arratia-Perez, Ramiro
Published in Journal of physical chemistry. C (21.04.2016)
Published in Journal of physical chemistry. C (21.04.2016)
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Journal Article
Calculated Molecular Properties of Triangular Tribenzo and Perfluoro-Tribenzo Trimercuronin Macrocycles
Muñoz-Castro, Alvaro, MacLeod Carey, Desmond, Arratia-Pérez, Ramiro
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.01.2010)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.01.2010)
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Journal Article
Theoretical study of 3,3′ substitution of 9,9,9′,9′-tetramethyl-fluorene-dimers
Barboza, Cristina A., Arratia-Pérez, Ramiro, Carey, Desmond MacLeod
Published in Chemical physics letters (11.06.2012)
Published in Chemical physics letters (11.06.2012)
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Journal Article
Synthesis and structure of some heterobimetallic complexes having a polyalkyl-s-indacenyl spacer
Morales-Verdejo, César, Martinez, Ivan, Mac-Leod Carey, Desmond, Chavez, Ivonne, Manríquez, Juan Manuel, Matioszek, Dimitri, Saffon, Nathalie, Castel, Annie, Rivière, Pierre, Molins, Elies
Published in Inorganica Chimica Acta (01.01.2013)
Published in Inorganica Chimica Acta (01.01.2013)
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Journal Article
Inside a Superatom: The M 7 q (M=Cu, Ag, q =1+, 0, 1−) Case
Muñoz‐Castro, Alvaro, Mac‐Leod Carey, Desmond, Arratia‐Pérez, Ramiro
Published in Chemphyschem (22.02.2010)
Published in Chemphyschem (22.02.2010)
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Journal Article