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FormatDateTitleAuthor
out url icon Recercat Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects Matito i Gras, Eduard ; Salvador Sedano, Pedro ; Styszyński, Jacek
doc icon DUGiDocs 2013 Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects Matito i Gras, Eduard ; Salvador Sedano, Pedro ; Styszyński, Jacek
out url icon Recercat Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom Cioslowski, Jerzy ; Strasburger, Krzysztof ; Matito i Gras, Eduard
out url icon Recercat Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom Cioslowski, Jerzy ; Strasburger, Krzysztof ; Matito i Gras, Eduard
out url icon Recercat 2018 June 1 Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom
out url icon Recercat 2018 June 5 Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom Cioslowski, Jerzy ; Strasburger, Krzysztof ; Matito i Gras, Eduard
doc icon DUGiDocs Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom Cioslowski, Jerzy ; Strasburger, Krzysztof ; Matito i Gras, Eduard
doc icon DUGiDocs 2024 August 13 A benchmark study of dioxygen complexes based on coupled cluster and density functional theory Swart, Marcel ; Reimann, Marc
out url icon Recercat Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat 2018 June 1 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H-
out url icon Recercat 2018 June 5 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat 2020 February 15 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
doc icon DUGiDocs 2013 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat Bifunctional (cyclopentadienone)iron-tricarbonyl complexes: Synthesis, computational studies and application in reductive amination Moulin, Solenne ; Dentel, Hélène ; Pagnoux-Ozherelyeva, Anastassiya ; Gaillard, Sylvain ; Poater Teixidor, Albert ; Cavallo, Luigi ; Lohier, Jean François ; Renaud, Jean Luc
doc icon DUGiDocs 2013 December 23 Bifunctional (cyclopentadienone)iron-tricarbonyl complexes: Synthesis, computational studies and application in reductive amination Moulin, Solenne ; Dentel, Hélène ; Pagnoux-Ozherelyeva, Anastassiya ; Gaillard, Sylvain ; Poater Teixidor, Albert ; Cavallo, Luigi ; Lohier, Jean François ; Renaud, Jean Luc
doc icon DUGiDocs 2018 June Càlcul acurat de constants d’acoblament spin-spin i aplicació a la determinació de l’estructura secundària de pèptids Comas Vilà, Gerard
doc icon DUGiDocs 2024 February CaracteritzaciĂł de catalitzadors amb capacitat per fixar el CO2 El Khchin El Jolfi, Layla
doc icon DUGiDocs 2024 June Catàlisi Predictiva per la Generació d’H2 a partir d’Etilenglicol i Amines Valero Abadia, Marc
doc icon DUGiDocs 2018 June Catalitzadors Knölker de ferro per hidrogenació Viñas Panella, Eduard
out url icon Recercat Catalytic role of nickel in the decarbonylative addition of phthalimides to alkynes Poater Teixidor, Albert ; Vummaleti, Sai Vikrama Chaitanya ; Cavallo, Luigi
doc icon DUGiDocs 2013 Catalytic role of nickel in the decarbonylative addition of phthalimides to alkynes Poater Teixidor, Albert ; Vummaleti, Sai Vikrama Chaitanya ; Cavallo, Luigi
out url icon Recercat Characterization and Reactivity Studies of a Terminal Copper-Nitrene Species Corona Prieto, Teresa ; Ribas, Lídia ; Rovira Coll, Mireia ; Farquhar, Erik R. ; Ribas Salamaña, Xavi ; Ray, Kallol ; Company Casadevall, Anna
doc icon DUGiDocs Characterization and Reactivity Studies of a Terminal Copper-Nitrene Species Corona Prieto, Teresa ; Ribas, Lídia ; Rovira Coll, Mireia ; Farquhar, Erik R. ; Ribas Salamaña, Xavi ; Ray, Kallol ; Company Casadevall, Anna
out url icon Recercat A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Fradera i LlinĂ s, Xavier
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