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DUGi: Llistar Títols | dc.subject:"Density functionals" | 325 - 350


Llistar Títols

S'han trobat 420 ítems

Llistant ítems des de 325 a 350:

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out url icon Recercat 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
out url icon Recercat 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, Lluís ; Williams, Ffrancon
doc icon DUGiDocs 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, Lluís ; Williams, Ffrancon
out url icon Recercat 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
out url icon Recercat 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
out url icon Recercat 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
out url icon Recercat 1 juny 2018 The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
out url icon Recercat 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
out url icon Recercat 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
doc icon DUGiDocs 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
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 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 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 1 juny 2018 The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2
out url icon Recercat 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
doc icon DUGiDocs 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
out url icon Recercat Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic π Guests García Simón, Cristina ; Garcia Borràs, Marc ; Gómez Martín, Laura ; Garcia Bosch, Isaac ; Osuna Oliveras, Sílvia ; Swart, Marcel ; Luis Luis, Josep Maria ; Rovira, Concepció ; Almeida, Manuel ; Imaz, Inhar ; Maspoch, Daniel ; Costas Salgueiro, Miquel ; Ribas Salamaña, Xavi
doc icon DUGiDocs 2013 Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic π Guests García Simón, Cristina ; Garcia Borràs, Marc ; Gómez Martín, Laura ; Garcia Bosch, Isaac ; Osuna Oliveras, Sílvia ; Swart, Marcel ; Luis Luis, Josep Maria ; Rovira, Concepció ; Almeida, Manuel ; Imaz, Inhar ; Maspoch, Daniel ; Costas Salgueiro, Miquel ; Ribas Salamaña, Xavi
out url icon Recercat 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
doc icon DUGiDocs 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
out url icon Recercat In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes Martínez, Juan Pablo ; Vummaleti, Sai Vikrama Chaitanya ; Falivene, Laura ; Nolan, Steven P. ; Cavallo, Luigi ; Solà i Puig, Miquel ; Poater Teixidor, Albert
doc icon DUGiDocs 4 maig 2016 In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes Martínez López, Juan Pablo ; Vummaleti, Sai Vikrama Chaitanya ; Falivene, Laura ; Nolan, Steven P. ; Cavallo, Luigi ; Solà i Puig, Miquel ; Poater Teixidor, Albert
out url icon Recercat In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co Luque Urrutia, Jesús Antonio ; Gimferrer Andrés, Martí ; Casals Cruañas, Èric ; Poater Teixidor, Albert
out url icon Recercat 1 juny 2018 In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co
out url icon Recercat 5 juny 2018 In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co Luque Urrutia, Jesús Antonio ; Gimferrer Andrés, Martí ; Casals Cruañas, Èric ; Poater Teixidor, Albert
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Matèries


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Autors


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