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doc icon DUGiDocs 2014 Exploring the potential energy surface of E2P4 clusters (E=Group 13 element): The quest for inverse carbon-free sandwiches Castro Aguilera, Abril Carolina ; Osorio, Edison ; Cabellos, José Luis ; Cerpa, Erick ; Matito i Gras, Eduard ; Solà i Puig, Miquel ; Swart, Marcel ; Merino, Gabriel
out url icon DUGiDocs 15 juliol 2024 Exploring the reactivity of in situ generated metal vinylcarbenes Díaz Jiménez, Àlex
out url icon Recercat Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study Martínez, Juan Pablo ; Osuna Oliveras, Sílvia ; Solà i Puig, Miquel ; Voityuk, Alexander A.
doc icon DUGiDocs 2015 Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study Martínez López, Juan Pablo ; Osuna Oliveras, Sílvia ; Solà i Puig, Miquel ; Voityuk, Alexander A.
out url icon Recercat Fluxional behavior of molecular WMe6 and of silica grafted WMe6 Credendino, Raffaele ; Vignola, Emanuele ; Poater Teixidor, Albert ; Callens, Emmanuel ; Basset, Jean Marie ; Cavallo, Luigi
doc icon DUGiDocs 9 febrer 2015 Fluxional behavior of molecular WMe6 and of silica grafted WMe6 Credendino, Raffaele ; Vignola, Emanuele ; Poater Teixidor, Albert ; Callens, Emmanuel ; Basset, Jean-Marie ; Cavallo, Luigi
out url icon Recercat Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster Osuna Oliveras, Sílvia ; Valencia, Ramón ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Solà i Puig, Miquel ; Poblet, Josep M.
out url icon Recercat Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster Osuna Oliveras, Sílvia ; Valencia, Ramon ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Solà i Puig, Miquel ; Poblet, Josep M.
doc icon DUGiDocs 2012 Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster Osuna Oliveras, Sílvia ; Valencia, Ramon ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Solà i Puig, Miquel ; Poblet, Josep M.
doc icon DUGiDocs 1987 Fuzzy set Theory and Quantum Chemistry Carbó-Dorca, Ramon
out url icon Recercat Fuzzy set Theory and Quantum Chemistry Carbó-Dorca, Ramon
out url icon Recercat How carbo-benzenes fit molecules in their inner core as do biologic ion carriers? Turias, Francesc ; Poater i Teixidor, Jordi ; Chauvin, Remi ; Poater Teixidor, Albert
doc icon DUGiDocs febrer 2016 How carbo-benzenes fit molecules in their inner core as do biologic ion carriers? Turias, Francesc ; Poater i Teixidor, Jordi ; Chauvin, Remi ; Poater Teixidor, Albert
out url icon Recercat How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis? Poater Teixidor, Albert ; Falivene, Laura ; Urbina-Blanco, Cesar A. ; Manzini, Simone ; Nolan, Steven P. ; Cavallo, Luigi
doc icon DUGiDocs 2013 How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis? Poater Teixidor, Albert ; Falivene, Laura ; Urbina-Blanco, Cesar A. ; Manzini, Simone ; Nolan, Steven P. ; Cavallo, Luigi
out url icon Recercat How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)? Vummaleti, Sai Vikrama Chaitanya ; Talarico, Giovanni ; Nolan, Steven P. ; Cavallo, Luigi ; Poater Teixidor, Albert
doc icon DUGiDocs 2016 How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)? Vummaleti, Sai Vikrama Chaitanya ; Talarico, Giovanni ; Nolan, Steven P. ; Cavallo, Luigi ; Poater Teixidor, Albert
out url icon Recercat How phenyl makes a difference : Mechanistic insights into the ruthenium(ii)-catalysed isomerisation of allylic alcohols Manzini, Simone ; Poater Teixidor, Albert ; Nelson, David J. ; Cavallo, Luigi ; Nolan, Steven P.
out url icon Recercat How phenyl makes a difference : Mechanistic insights into the ruthenium(ii)-catalysed isomerisation of allylic alcohols Manzini, Simone ; Poater Teixidor, Albert ; Nelson, David J. ; Cavallo, Luigi ; Nolan, Steven P.
doc icon DUGiDocs 2014 How phenyl makes a difference: Mechanistic insights into the ruthenium(ii)-catalysed isomerisation of allylic alcohols Manzini, Simone ; Poater Teixidor, Albert ; Nelson, David J. ; Cavallo, Luigi ; Nolan, Steven P.
doc icon DUGiDocs juliol 2023 Implementation of a fast method for the evaluation of the effect of external electric fields on catalysis Pey Costa, Guillem
out url icon Recercat Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization Orian, Laura ; Swart, Marcel ; Bickelhaupt, F. Matthias
doc icon DUGiDocs 2014 Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization Orian, Laura ; Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat Influence of base stacking geometry on the nature of excited states in G-quadruplexes: A time-dependent DFT study Lech, Christopher J. ; Phan, Anh Tuân ; Michel-Beyerle, Maria Elisabeth ; Voityuk, Alexander A.
doc icon DUGiDocs 2015 Influence of base stacking geometry on the nature of excited states in G-quadruplexes: A time-dependent DFT study Lech, Christopher J. ; Phan, Anh Tuân ; Michel-Beyerle, Maria Elisabeth ; Voityuk, Alexander A.
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