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Format	Data	Títol	Autor
Format	Data	Títol	Autor
		One- and two-center physical space partitioning of the energy in the density functional theory	Salvador Sedano, Pedro ; Mayer, István
		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, Sílvia ; Blancafort San José, Lluís ; Voityuk, Alexander A.
	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, Sílvia ; Blancafort San José, Lluís ; Voityuk, Alexander A.
		Oxidation states from wave function analysis	Ramos-Cordoba, Eloy ; Postils, Verònica ; Salvador Sedano, Pedro
	14 abril 2015	Oxidation states from wave function analysis	Ramos Cordoba, Eloy ; Postils Ribó, Verònica ; Salvador Sedano, Pedro
		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
		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
	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
	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
	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
		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, Sílvia ; Fonseca Guerra, Célia
		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, Sílvia ; Fonseca Guerra, Célia
	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
	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, Sílvia ; Fonseca Guerra, Célia
	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, Sílvia ; Fonseca Guerra, Célia
	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, Sílvia ; Fonseca Guerra, Célia
		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
	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
		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
	1 juny 2018	The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2
	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
	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
		Understanding conjugation and hyperconjugation from electronic delocalization measures	Feixas Geronès, Ferran ; Matito i Gras, Eduard ; Poater i Teixidor, Jordi ; Solà i Puig, Miquel
	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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