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Issue Date	Title	Author(s)
12-Jun-2021	New trimethoprim-like molecules: bacteriological evaluation and insights into their action	Jorba, Marta; Pedrola, Marina; Ghashghaei, Ouldouz; Herráez, Rocío; Campos Vicens, Lluís; Luque Garriga, F. Xavier; Lavilla Grífols, Rodolfo; Viñas, Miquel
26-May-2020	A Semiempirical Method to Detect and Correct DFT-Based Gas-Phase Errors and Its Application in Electrocatalysis	Granda Marulanda, Laura P.; Rendón Calle, Alejandra; Builes, Santiago; Illas i Riera, Francesc; Koper, Marc T. M.; Calle Vallejo, Federico
12-Mar-2019	Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors	Granadino Roldán, José M.; Mey, Antonia S. J. S.; Pérez González, Juan J.; Bosisio, Stefano; Rubio Martínez, Jaime; Michel, Julien
7-Jan-2021	Pd single-atom sites on the surface of PdAu nanoparticles: A DFT-based Topological search for suitable compositions	Mamatkulov, Mikhail; Yudanov, Ilya; Bukhtiyarov, Andrey V.; Neyman, Konstantin M.
2020	Pharmacology and preclinical validation of a novel anticancer compound targeting PEPCK-M	Aragó, Marc; Moreno Felici, Juan; Abás Prades, Sònia; Rodríguez Arévalo, Sergio; Hyrossová, Petra; Figueras, Agnes; Viñals Canals, Francesc; Pérez, Belén; Loza, María Isabel; Brea, José; Latorre, Pedro; Carrodeguas, Jose A.; García-Roves, Pablo M. (Pablo Miguel); Galdeano Cantador, Carlos; Ginex, Tiziana; Luque Garriga, F. Xavier; Escolano Mirón, Carmen; Perales Losa, Carlos
7-May-2020	Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis	Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
11-Feb-2020	Distortion-Controlled Redshift of Organic Dye Molecules	Narsaria, Ayush K.; Poater i Teixidor, Jordi; Fonseca Guerra, Célia; Ehlers, Andreas W.; Hamlin, Trevor A.; Lammertsma, Koop; Bickelhaupt, F. Matthias
3-Jun-2019	Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α‐polypeptide chains	Corbella Morató, Marina; Cupellini, Lorenzo; Lipparini, Filippo; Scholes, Gregory D.; Curutchet Barat, Carles E.
1-Feb-2016	The conversion of CO2 to methanol on orthorhombic β-Mo2C and Cu/β-Mo2C catalysts: mechanism for admetal induced change in the selectivity and activity	Posada Pérez, Sergio; Ramírez, Pedro J.; Gutiérrez, Ramón A.; Stacchiola, Dario J.; Viñes Solana, Francesc; Liu, Ping; Illas i Riera, Francesc; Rodríguez, José A.
30-Dec-2015	Comment on: Exploring the potential energy landscape of the Thomson problem via Newton homotopies	Bofill i Villà, Josep M.
2-Apr-2015	Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphine	Albareda, Guillermo; Bofill i Villà, Josep M.; Tavernelli, Ivano; Huarte Larrañaga, Fermín; Illas i Riera, Francesc; Rubio, Angel
13-Jun-2014	Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics	Quapp, Wolfgang; Bofill i Villà, Josep M.
24-Oct-2014	Experimental and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ions	López Marne, Estefanía; Lucas Alcorta, José María; Andrés Llopis, Jaime de; Albertí i Wirsing, Margarida; Bofill i Villà, Josep M.; Bassi, Davide; Aguilar Navarro, Antonio
2016	The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path	Bofill i Villà, Josep M.; Quapp, Wolfgang
13-Apr-2017	Analysis of the acting forces in a theory of catalysis and mechanochemistry	Quapp, Wolfgang; Bofill i Villà, Josep M.; Ribas Ariño, Jordi
Apr-2018	Mechanochemistry on the müller-brown surface	Quapp, Wolfgang; Bofill i Villà, Josep M.
7-May-2018	Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methods	Albareda, Guillermo; Bofill i Villà, Josep M.; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang; Rubio Martínez, Jaime
6-Feb-2019	Newton Trajectories for the tilted Frenkel‐Kontorova model	Quapp, Wolfgang; Bofill i Villà, Josep M.
5-Dec-2018	Towards a theory of mechanochemistry. From the very beginnings	Quapp, Wolfgang; Bofill i Villà, Josep M.; Ribas Ariño, Jordi
21-Aug-2019	Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states	Bofill i Villà, Josep M.; Ribas Ariño, Jordi; Valero Montero, Rosendo; Albareda, Guillermo; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang

Recent Submissions

Determining the chemical ordering in nanoalloys by considering atomic coordination types

Mechanochemistry of degree two.

Revisiting the structure and properties of mid-valent monopentamethylcyclopentadienylchromium complexes

Bioengineering fascicle-like skeletal muscle bioactuators via pluronic-assisted co-axial 3D bioprinting (PACA-3D)

Exploring nickel-catalyzed organochalcogen synthesis via cross-coupling of benzonitrile and alkyl chalcogenols with computational tools