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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 Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects Matito i Gras, Eduard ; Salvador Sedano, Pedro ; Styszyński, Jacek
doc icon DUGiDocs 2014 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 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 2013 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, Friedrich 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 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
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 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 i Vilà, Gerard
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 Catalytic role of nickel in the decarbonylative addition of phthalimides to alkynes Poater Teixidor, Albert ; Vummaleti, Sai Vikrama Chaitanya ; Cavallo, Luigi
doc icon DUGiDocs 2016 November 2 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 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
doc icon DUGiDocs 2002 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
out url icon Recercat 2020 February 15 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
out url icon Recercat Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment Fonville, Judith M. ; Swart, Marcel ; Vokáčová, Zuzana ; Sychrovský, Vladimír ; Šponer, Judit E. ; Šponer, Jiří ; Hilbers, Cornelis W. ; Bickelhaupt, F. Matthias ; Wijmenga, Sybren S.
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