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One- and two-center physical space partitioning of the energy in the density functional theory |
Salvador Sedano, Pedro
; Mayer, István
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On the performance of the Kohn-Sham orbital approach in the calculation of electron transfer parameters. the three state model |
Butchosa Robles, Cristina
; Simon i Rabasseda, SÃlvia
; Blancafort San José, LluÃs
; Voityuk, Alexander A.
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2014 |
On the performance of the Kohn-Sham orbital approach in the calculation of electron transfer parameters. the three state model |
Butchosa Robles, Cristina
; Simon i Rabasseda, SÃlvia
; Blancafort San José, LluÃs
; Voityuk, Alexander A.
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Oxidation states from wave function analysis |
Ramos-Cordoba, Eloy
; Postils, Verònica
; Salvador Sedano, Pedro
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14 abril 2015 |
Oxidation states from wave function analysis |
Ramos Cordoba, Eloy
; Postils Ribó, Verònica
; Salvador Sedano, Pedro
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Planar vs. three-dimensional X62-, X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters. An analysis of their relative energies through the turn-upside-down approach |
Poater i Teixidor, Jordi
; Solà i Puig, Miquel
; El Bakouri, Ouissam
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Planar vs. three-dimensional X62-, X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters. An analysis of their relative energies through the turn-upside-down approach |
Poater i Teixidor, Jordi
; Solà i Puig, Miquel
; El Bakouri, Ouissam
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1 juny 2018 |
Planar vs. three-dimensional X62-, X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters. An analysis of their relative energies through the turn-upside-down approach |
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5 juny 2018 |
Planar vs. three-dimensional X62-, X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters. An analysis of their relative energies through the turn-upside-down approach |
Poater i Teixidor, Jordi
; Solà i Puig, Miquel
; El Bakouri, Ouissam
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11 març 2016 |
Planar vs. three-dimensional X62-, X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters. An analysis of their relative energies through the turn-upside-down approach |
Poater i Teixidor, Jordi
; Solà i Puig, Miquel
; El Bakouri, Ouissam
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The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine–Thymine (AT) Base Pairs and Their Mimics |
Guillaumes Domènech, Laia
; Simon i Rabasseda, SÃlvia
; Fonseca Guerra, Célia
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The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine–Thymine (AT) Base Pairs and Their Mimics |
Guillaumes Domènech, Laia
; Simon i Rabasseda, SÃlvia
; Fonseca Guerra, Célia
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1 juny 2018 |
The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine–Thymine (AT) Base Pairs and Their Mimics |
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5 juny 2018 |
The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine–Thymine (AT) Base Pairs and Their Mimics |
Guillaumes Domènech, Laia
; Simon i Rabasseda, SÃlvia
; Fonseca Guerra, Célia
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juny 2015 |
The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine–Thymine (AT) Base Pairs and Their Mimics |
Guillaumes Domènech, Laia
; Simon i Rabasseda, SÃlvia
; Fonseca Guerra, Célia
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15 febrer 2020 |
The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine–Thymine (AT) Base Pairs and Their Mimics |
Guillaumes Domènech, Laia
; Simon i Rabasseda, SÃlvia
; Fonseca Guerra, Célia
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Role of spin state and ligand charge in coordination patterns in complexes of 2,6-diacetylpyridinebis(semioxamazide) with 3d-block metal ions: A density functional theory study |
Stepanović, Stepan
; Andjelković, Ljubica
; Zlatar, Matija
; Andjelković, Katarina
; Gruden-Pavlović, Maja
; Swart, Marcel
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2013 |
Role of spin state and ligand charge in coordination patterns in complexes of 2,6-diacetylpyridinebis(semioxamazide) with 3d-block metal ions: A density functional theory study |
Stepanović, Stepan
; Andjelković, Ljubica
; Zlatar, Matija
; Andjelković, Katarina
; Gruden-Pavlović, Maja
; Swart, Marcel
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The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2 |
Stepanović, Stepan
; Angelone, Davide
; Gruden-Pavlović, Maja
; Swart, Marcel
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1 juny 2018 |
The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2 |
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5 juny 2018 |
The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2 |
Stepanović, Stepan
; Angelone, Davide
; Gruden-Pavlović, Maja
; Swart, Marcel
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1 gener 2017 |
The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2 |
Stepanović, Stepan
; Angelone, Davide
; Gruden-Pavlović, Maja
; Swart, Marcel
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Understanding conjugation and hyperconjugation from electronic delocalization measures |
Feixas Geronès, Ferran
; Matito i Gras, Eduard
; Poater i Teixidor, Jordi
; Solà i Puig, Miquel
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17 novembre 2011 |
Understanding conjugation and hyperconjugation from electronic delocalization measures |
Feixas Geronès, Ferran
; Matito i Gras, Eduard
; Poater i Teixidor, Jordi
; Solà i Puig, Miquel
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