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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 hyperconjugation in the 1,2-shift reactivity of bicyclo[2.1.0]pentane and cyclopropane radical cations: A computational study |
Blancafort San José, LluÃs
; Williams, Ffrancon
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2012 |
Role of hyperconjugation in the 1,2-shift reactivity of bicyclo[2.1.0]pentane and cyclopropane radical cations: A computational study |
Blancafort San José, LluÃs
; Williams, Ffrancon
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The role of the long-range exchange corrections in the description of electron delocalization in aromatic species |
Szczepanik, Dariusz W.
; Solà i Puig, Miquel
; Andrzejak, Marcin
; Pawełek, Barbara
; Dominikowska, Justyna
; Kukułka, Mercedes
; Dyduch, Karol
; Krygowski, Tadeusz M.
; Szatylowicz, Halina
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The role of the long-range exchange corrections in the description of electron delocalization in aromatic species |
Szczepanik, Dariusz W.
; Solà i Puig, Miquel
; Andrzejak, Marcin
; Pawełek, Barbara
; Dominikowska, Justyna
; Kukułka, Mercedes
; Dyduch, Karol
; Krygowski, Tadeusz M.
; Szatylowicz, Halina
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The role of the long-range exchange corrections in the description of electron delocalization in aromatic species |
Szczepanik, Dariusz W.
; Solà i Puig, Miquel
; Andrzejak, Marcin
; Pawełek, Barbara
; Dominikowska, Justyna
; Kukułka, Mercedes
; Dyduch, Karol
; Krygowski, Tadeusz M.
; Szatylowicz, Halina
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1 juny 2018 |
The role of the long-range exchange corrections in the description of electron delocalization in aromatic species |
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5 juny 2018 |
The role of the long-range exchange corrections in the description of electron delocalization in aromatic species |
Szczepanik, Dariusz W.
; Solà i Puig, Miquel
; Andrzejak, Marcin
; Pawełek, Barbara
; Dominikowska, Justyna
; Kukułka, Mercedes
; Dyduch, Karol
; Krygowski, Tadeusz M.
; Szatylowicz, Halina
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15 febrer 2020 |
The role of the long-range exchange corrections in the description of electron delocalization in aromatic species |
Szczepanik, Dariusz W.
; Solà i Puig, Miquel
; Andrzejak, Marcin
; Pawełek, Barbara
; Dominikowska, Justyna
; Kukułka, Mercedes
; Dyduch, Karol
; Krygowski, Tadeusz M.
; Szatylowicz, Halina
|
|
|
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The role of the long-range exchange corrections in the description of electron delocalization in aromatic species |
Szczepanik, Dariusz W.
; Solà i Puig, Miquel
; Andrzejak, Marcin
; Pawełek, Barbara
; Dominikowska, Justyna
; Kukułka, Mercedes
; Dyduch, Karol
; Krygowski, Tadeusz M.
; Szatylowicz, Halina
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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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2006 |
Select-divide-and-conquer method for large-scale configuration interaction |
Bunge, Carlos F.
; Carbó-Dorca, Ramon
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Select-divide-and-conquer method for large-scale configuration interaction |
Bunge, Carlos F.
; Carbó-Dorca, Ramon
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Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic π Guests |
GarcÃa Simón, Cristina
; Garcia Borrà s, Marc
; Gómez MartÃn, Laura
; Garcia Bosch, Isaac
; Osuna Oliveras, SÃlvia
; Swart, Marcel
; Luis Luis, Josep Maria
; Rovira, Concepció
; Almeida, Manuel
; Imaz, Inhar
; Maspoch, Daniel
; Costas Salgueiro, Miquel
; Ribas Salamaña, Xavi
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2013 |
Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic π Guests |
GarcÃa Simón, Cristina
; Garcia Borrà s, Marc
; Gómez MartÃn, Laura
; Garcia Bosch, Isaac
; Osuna Oliveras, SÃlvia
; Swart, Marcel
; Luis Luis, Josep Maria
; Rovira, Concepció
; Almeida, Manuel
; Imaz, Inhar
; Maspoch, Daniel
; Costas Salgueiro, Miquel
; Ribas Salamaña, Xavi
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16 març 2005 |
Les sHsps en surera: Estudis de funcionalitat |
Salvà Vila, LluÃs
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Les sHsps en surera: Estudis de funcionalitat |
Salvà Vila, LluÃs
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Silica-Supported Tungsten Carbynes (≡SiO)xW(≡CH)(Me)y (x = 1, y = 2; x = 2, y = 1): New Efficient Catalysts for Alkyne Cyclotrimerization |
Riache, Nassima
; Dery, Alexandre
; Callens, Emmanuel
; Poater Teixidor, Albert
; Samantaray, Manoja K.
; Dey, Raju
; Hong, Jinhua
; Li, Kun
; Cavallo, Luigi
; Basset, Jean Marie
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23 febrer 2015 |
Silica-Supported Tungsten Carbynes (≡SiO)xW(≡CH)(Me)y (x = 1, y = 2; x = 2, y = 1): New Efficient Catalysts for Alkyne Cyclotrimerization |
Riache, Nassima
; Dery, Alexandre
; Callens, Emmanuel
; Poater Teixidor, Albert
; Samantaray, Manoja K.
; Dey, Raju
; Hong, Jinhua
; Li, Kun
; Cavallo, Luigi
; Basset, Jean-Marie
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