Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Collection home page

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 43
Issue DateTitleAuthor(s)
26-May-2020A Semiempirical Method to Detect and Correct DFT-Based Gas-Phase Errors and Its Application in ElectrocatalysisGranda Marulanda, Laura P.; Rendón Calle, Alejandra; Builes, Santiago; Illas i Riera, Francesc; Koper, Marc T. M.; Calle Vallejo, Federico
12-Mar-2019Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitorsGranadino Roldán, José M.; Mey, Antonia S. J. S.; Pérez González, Juan J.; Bosisio, Stefano; Rubio Martínez, Jaime; Michel, Julien
7-Jan-2021Pd single-atom sites on the surface of PdAu nanoparticles: A DFT-based Topological search for suitable compositionsMamatkulov, Mikhail; Yudanov, Ilya; Bukhtiyarov, Andrey V.; Neyman, Konstantin M.
2020Pharmacology and preclinical validation of a novel anticancer compound targeting PEPCK-MAragó, Marc; Moreno Felici, Juan; Abás Prades, Sònia; Rodríguez Arévalo, Sergio; Hyrossová, Petra; Figueras, Agnes; Viñals Canals, Francesc; Pérez, Belén; Loza, Maria I.; Brea, José; Latorre, Pedro; Carrodeguas, Jose A.; García-Roves, Pablo M. (Pablo Miguel); Galdeano, Carlos; Ginex, Tiziana; Luque Garriga, F. Xavier; Escolano Mirón, Carmen; Perales Losa, Carlos
7-May-2020Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysisMorales-García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
11-Feb-2020Distortion-Controlled Redshift of Organic Dye MoleculesNarsaria, Ayush K.; Poater i Teixidor, Jordi; Fonseca Guerra, Célia; Ehlers, Andreas W.; Hamlin, Trevor A.; Lammertsma, Koop; Bickelhaupt, F. Matthias
3-Jun-2019Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α‐polypeptide chainsCorbella Morató, Marina; Cupellini, Lorenzo; Lipparini, Filippo; Scholes, Gregory D.; Curutchet Barat, Carles E.
1-Feb-2016The conversion of CO2 to methanol on orthorhombic β-Mo2C and Cu/β-Mo2C catalysts: mechanism for admetal induced change in the selectivity and activityPosada Pérez, Sergio; Ramírez, Pedro J.; Gutiérrez, Ramón A.; Stacchiola, Dario J.; Viñes Solana, Francesc; Liu, Ping; Illas i Riera, Francesc; Rodriguez, José A.
30-Dec-2015Comment on: Exploring the potential energy landscape of the Thomson problem via Newton homotopiesBofill i Villà, Josep M.
2-Apr-2015Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphineAlbareda, Guillermo; Bofill i Villà, Josep M.; Tavernelli, Ivano; Huarte Larrañaga, Fermín; Illas i Riera, Francesc; Rubio, Angel
13-Jun-2014Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamicsQuapp, Wolfgang; Bofill i Villà, Josep M.
24-Oct-2014Experimental and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ionsLópez Marne, Estefanía; Lucas Alcorta, José María; Andrés Llopis, Jaime de; Albertí i Wirsing, Margarida; Bofill i Villà, Josep M.; Bassi, Davide; Aguilar Navarro, Antonio
2016The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy pathBofill i Villà, Josep M.; Quapp, Wolfgang
13-Apr-2017Analysis of the acting forces in a theory of catalysis and mechanochemistryQuapp, Wolfgang; Bofill i Villà, Josep M.; Ribas Ariño, Jordi
Apr-2018Mechanochemistry on the müller-brown surfaceQuapp, Wolfgang; Bofill i Villà, Josep M.
7-May-2018Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methodsAlbareda, Guillermo; Bofill i Villà, Josep M.; Ibério de Pinho Ribeiro; Quapp, Wolfgang; Rubio Martínez, Jaime
6-Feb-2019Newton Trajectories for the tilted Frenkel‐Kontorova modelQuapp, Wolfgang; Bofill i Villà, Josep M.
5-Dec-2018Towards a theory of mechanochemistry. From the very beginningsQuapp, Wolfgang; Bofill i Villà, Josep M.; Ribas Ariño, Jordi
21-Aug-2019Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition statesBofill i Villà, Josep M.; Ribas Ariño, Jordi; Valero Montero, Rosendo; Albareda, Guillermo; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang
8-May-2019A model for a driven Frenkel-Kontorova chainQuapp, Wolfgang; Bofill i Villà, Josep M.
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 43