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| Issue Date | Title | Author(s) |
|---|---|---|
| 4-Jul-2019 | Computational Modeling of Transition Temperatures in Spin-Crossover Systems | Cirera Fernández, Jordi; Ruiz Sabín, Eliseo |
| 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 |
| 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. |
| 30-Apr-2010 | Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids | Zwijnenburg, M. A.; Illas i Riera, Francesc; Bromley, Stefan Thomas |
| 1-Jul-2015 | Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of 𝛿-Bi2O3 | Galván, D.H.; Núñez-González, R.; Rangel, R.; Alemany i Cahner, Pere; Posada-Amarillas, A. |
| 17-Jan-2018 | A Multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors | Granadino Roldán, José M.; Garzón, Andrés; Gómez Gutiérrez, Patrícia; Pasamontes Funes, Ignacio; Tomás Belenguer, Maria Santos; Rubio Martínez, Jaime |
| 5-Apr-2018 | Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes | Costa Sala, Ramon; Reta Mañeru, Daniel; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
| 14-Sep-2019 | Electronic, structural, and optical properties of Y2WO6, a host material for inorganic phosphors | Alemany i Cahner, Pere; Llanos, Jaime |
| 7-Jun-2019 | Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes | Carreras Conill, Abel; Fuligni, Luca; Alemany i Cahner, Pere; Llunell Marí, Miquel; Bofill i Villà, Josep M.; Quapp, Wolfgang |
| 3-Sep-2019 | 'Aggregation-Induced Emission'' of Transition Metal Compounds: Design, Mechanistic Insights, and Applications | Alam, Parvej; Climent Biescas, Claudia; Alemany i Cahner, Pere; Laskar, Inamur Rahaman |
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