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Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects |
Matito i Gras, Eduard
; Salvador Sedano, Pedro
; Styszyński, Jacek
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2013 |
Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects |
Matito i Gras, Eduard
; Salvador Sedano, Pedro
; Styszyński, Jacek
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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
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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
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2018 June 1 |
Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom |
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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
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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
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2024 August 13 |
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory |
Swart, Marcel
; Reimann, Marc
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Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
Swart, Marcel
; Bickelhaupt, F. Matthias
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Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
Swart, Marcel
; Bickelhaupt, F. Matthias
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2018 June 1 |
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
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2018 June 5 |
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
Swart, Marcel
; Bickelhaupt, F. Matthias
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2020 February 15 |
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
Swart, Marcel
; Bickelhaupt, F. Matthias
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2013 |
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
Swart, Marcel
; Bickelhaupt, F. Matthias
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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
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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
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2018 June |
Cà lcul acurat de constants d’acoblament spin-spin i aplicació a la determinació de l’estructura secundà ria de pèptids |
Comas VilĂ , Gerard
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2024 February |
CaracteritzaciĂł de catalitzadors amb capacitat per fixar el CO2 |
El Khchin El Jolfi, Layla
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2024 June |
Catà lisi Predictiva per la Generació d’H2 a partir d’Etilenglicol i Amines |
Valero Abadia, Marc
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2018 June |
Catalitzadors Knölker de ferro per hidrogenació |
Viñas Panella, Eduard
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Catalytic role of nickel in the decarbonylative addition of phthalimides to alkynes |
Poater Teixidor, Albert
; Vummaleti, Sai Vikrama Chaitanya
; Cavallo, Luigi
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2013 |
Catalytic role of nickel in the decarbonylative addition of phthalimides to alkynes |
Poater Teixidor, Albert
; Vummaleti, Sai Vikrama Chaitanya
; Cavallo, Luigi
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Characterization and Reactivity Studies of a Terminal Copper-Nitrene Species |
Corona Prieto, Teresa
; Ribas, LĂdia
; Rovira Coll, Mireia
; Farquhar, Erik R.
; Ribas Salamaña, Xavi
; Ray, Kallol
; Company Casadevall, Anna
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Characterization and Reactivity Studies of a Terminal Copper-Nitrene Species |
Corona Prieto, Teresa
; Ribas, LĂdia
; Rovira Coll, Mireia
; Farquhar, Erik R.
; Ribas Salamaña, Xavi
; Ray, Kallol
; Company Casadevall, Anna
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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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