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Issue Date	Title	Author(s)
1-Oct-2017	Identification of Potential Small Molecule Binding Pockets in p38 alpha MAP Kinase	Gómez Gutiérrez, Patrícia; Rubio Martínez, Jaime; Perez, Juan J.
1-Nov-2017	Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations	Rubio Martínez, Jaime; Santos Tomas, M.; Perez, Juan J.
17-May-2016	Atomic and molecular data for spacecraft re-entry plasmas	Celiberto, Roberto; Armenise, Iole; Cacciatore, M.; Capitelli, Mario; Esposito, Fabrizio; Gamallo Belmonte, Pablo; Janev, R. K.; Laganà, Antonio; Laporta, Vincenzo; Laricchiuta, Annarita; Lombardi, Andrea; Rutigliano, Maria; Sayós Ortega, Ramón; Tennyson, Jonathan; Wadehra, J. M.
1-Aug-2017	An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis	Bofill i Villà, Josep M.; Ribas Ariño, Jordi; García, Sergio Pablo; Quapp, Wolfgang
3-Apr-2017	The role of Li+ ions in the gas phase dehydrohalogenation and dehydration reactions of i-C3H7Br and i-C3H7OH molecules studied by radiofrequency-guided ion beams techniques and ab initio methods	López Marne, Estefanía; Lucas Alcorta, José María; Andrés Llopis, Jaime de; Albertí i Wirsing, Margarida; Bofill i Villà, Josep M.; Aguilar Navarro, Antonio
Jun-2017	Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case	Pueyo Bellafont, Noèlia; Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc
7-Feb-2017	Structural properties, Judd-Ofelt calculations, and near infrared to visible photon up-conversion in Er3+/Yb3+ doped BaTiO3 phosphors under excitation at 1500 nm	Vega, M.; Alemany i Cahner, Pere; Martin, I. R.; Llanos, Jaime

Recent Submissions

A Cartesian encoding graph neural network for crystal structure property prediction: application to thermal ellipsoid estimation

Atomic and Electronic Structures of Co-Doped In2O3 from Experiment and Theory

CO2 hydrogenation in Ru single atom catalyst encapsulated in silicalite: a DFT and microkinetic modelling study

Determining the chemical ordering in nanoalloys by considering atomic coordination types

Mechanochemistry of degree two.