Search Results - "Buils, Jordi"

Computational insights into aqueous speciation of metal-oxide nanoclusters: an in-depth study of the Keggin phosphomolybdate by Buils, Jordi, Garay-Ruiz, Diego, Segado-Centellas, Mireia, Petrus, Enric, Bo, Carles

“…Herein, we present a new computational methodology that unlocks the prediction of the complex multi-species multi-equilibria processes involved in the…”
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POMSimulator: An open‐source tool for predicting the aqueous speciation and self–assembly mechanisms of polyoxometalates by Petrus, Enric, Buils, Jordi, Garay‐Ruiz, Diego, Segado‐Centellas, Mireia, Bo, Carles

“…Elucidating the speciation (in terms of concentration versus pH) and understanding the formation mechanisms of polyoxometalates remains a significant…”
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Cover Feature: Substituent Effects in π‐Hole Regium Bonding Interactions Between Au(p‐X‐Py)2 Complexes and Lewis Bases: An ab initio Study (ChemPhysChem 8/2022) by De las Nieves Piña, María, Burguera, Sergi, Buils, Jordi, Àngel Crespí, Miquel, Ernesto Morales, Julian, Pons, Jordi, Bauzá, Antonio, Frontera, Antonio

“…The Cover Feature shows a colored wall clock termed as the “π‐hole clock” which brings the π‐hole chemistry of Au(Py)2 derivatives on time. Four selected…”
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Substituent Effects in π‐Hole Regium Bonding Interactions Between Au(p‐X‐Py)2 Complexes and Lewis Bases: An ab initio Study by De las Nieves Piña, María, Burguera, Sergi, Buils, Jordi, Àngel Crespí, Miquel, Ernesto Morales, Julian, Pons, Jordi, Bauzá, Antonio, Frontera, Antonio

“…Long range substituent effects in regium bonding interactions involving Au(I) linear complexes are investigated for the first time. The Au(I) atom is…”
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A new series of bioactive Mo(V)2O2S2-based thiosemicarbazone complexes: Solution and DFT studies, and antifungal and antioxidant activities by Cebotari, Diana, Buils, Jordi, Garbuz, Olga, Balan, Greta, Marrot, Jérôme, Guérineau, Vincent, Touboul, David, Haouas, Mohamed, Segado-Centelles, Mireia, Bo, Carles, Gulea, Aurelian, Floquet, Sébastien

“…This paper deals with the synthesis, characterization, and studies of biological properties of a series of 5 coordination compounds based on binuclear core…”
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A new series of bioactive Mo (V) 2 O 2 S 2 -based thiosemicarbazone complexes: Solution and DFT studies, and antifungal and antioxidant activities by Cebotari, Diana, Buils, Jordi, Garbuz, Olga, Balan, Greta, Marrot, Jérôme, Guérineau, Vincent, Touboul, David, Haouas, Mohamed, Segado-Centelles, Mireia, Bo, Carles, Gulea, Aurelian, Floquet, Sébastien

“…This paper deals with the synthesis, characterization, and studies of biological properties of a series of 5 coordination compounds based on binuclear core [Mo…”
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