|
|
Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects |
Matito i Gras, Eduard
; Salvador Sedano, Pedro
; Styszyński, Jacek
|
|
2013 |
Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects |
Matito i Gras, Eduard
; Salvador Sedano, Pedro
; Styszyński, Jacek
|
|
|
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
|
|
|
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
|
|
1 juny 2018 |
Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom |
|
|
5 juny 2018 |
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
|
|
|
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
|
|
|
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
Swart, Marcel
; Bickelhaupt, F. Matthias
|
|
|
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
Swart, Marcel
; Bickelhaupt, F. Matthias
|
|
1 juny 2018 |
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
|
|
5 juny 2018 |
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
Swart, Marcel
; Bickelhaupt, F. Matthias
|
|
15 febrer 2020 |
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
Swart, Marcel
; Bickelhaupt, F. Matthias
|
|
2013 |
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
Swart, Marcel
; Bickelhaupt, F. Matthias
|
|
|
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
|
|
23 desembre 2013 |
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
|
|
juny 2018 |
Càlcul acurat de constants d’acoblament spin-spin i aplicació a la determinació de l’estructura secundària de pèptids |
Comas Vilà, Gerard
|
|
juny 2018 |
Catalitzadors Knölker de ferro per hidrogenació |
Viñas Panella, Eduard
|
|
|
Catalytic role of nickel in the decarbonylative addition of phthalimides to alkynes |
Poater Teixidor, Albert
; Vummaleti, Sai Vikrama Chaitanya
; Cavallo, Luigi
|
|
2013 |
Catalytic role of nickel in the decarbonylative addition of phthalimides to alkynes |
Poater Teixidor, Albert
; Vummaleti, Sai Vikrama Chaitanya
; Cavallo, Luigi
|
|
|
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
|
|
|
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
|
|
|
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 Llinàs, Xavier
|
|
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 Llinàs, Xavier
|
|
15 febrer 2020 |
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 Llinàs, Xavier
|
|
|
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.
|