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out url icon Recercat One- and two-center energy components in the atoms in molecules theory Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Mayer, István
out url icon Recercat One- and two-center energy components in the atoms in molecules theory Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Mayer, István
out url icon Recercat 2018 June 1 One- and two-center energy components in the atoms in molecules theory
out url icon Recercat 2018 June 5 One- and two-center energy components in the atoms in molecules theory Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Mayer, István
doc icon DUGiDocs 2007 One- and two-center physical space partitioning of the energy in the density functional theory Salvador Sedano, Pedro ; Mayer, István
out url icon Recercat One- and two-center physical space partitioning of the energy in the density functional theory Salvador Sedano, Pedro ; Mayer, István
doc icon DUGiDocs 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.
out url icon Recercat 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.
doc icon DUGiDocs 2015 April 14 Oxidation states from wave function analysis Ramos-Cordoba, Eloy ; Postils, Verònica ; Salvador Sedano, Pedro
out url icon Recercat Oxidation states from wave function analysis Ramos-Cordoba, Eloy ; Postils, Verònica ; Salvador Sedano, Pedro
doc icon DUGiDocs 2016 March 11 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 ; SolĂ  i Puig, Miquel ; El Bakouri, Ouissam
out url icon Recercat 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 ; SolĂ  i Puig, Miquel ; El Bakouri, Ouissam
out url icon Recercat 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 ; SolĂ  i Puig, Miquel ; El Bakouri, Ouissam
out url icon Recercat 2018 June 1 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
out url icon Recercat 2018 June 5 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 ; SolĂ  i Puig, Miquel ; El Bakouri, Ouissam
out url icon Recercat 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
doc icon DUGiDocs 2015 June 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
out url icon Recercat 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
out url icon Recercat 2018 June 1 The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine–Thymine (AT) Base Pairs and Their Mimics
out url icon Recercat 2018 June 5 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
doc icon DUGiDocs 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
out url icon Recercat 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
doc icon DUGiDocs 2017 January 1 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
out url icon Recercat 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
out url icon Recercat 2018 June 1 The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2
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