Browsing by Subject Density functionals
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| Issue Date | Title | Author(s) |
|---|---|---|
| 4-Nov-2020 | 2D Hexagonal covalent organic radical frameworks as tunable correlated electron systems | Santiago Piera, Raul; Alcón Rovira, Isaac; Ribas Ariño, Jordi; Deumal i Solé, Mercè; Moreira, Ibério de Pinho Ribeiro; Bromley, Stefan Thomas |
| 7-Feb-2023 | A computational map of the probe CO molecule adsorption and dissociation on transition metal low Miller indices surfaces | Vázquez Parga, David; Jurado, Anabel; Roldan, Alberto; Viñes Solana, Francesc |
| 2007 | A density functional study of atomic oxygen and nitrogen adsorption over α-alumina (0001) | Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
| 19-Mar-2014 | A DF-vdW study of the CH4 adsorption on different Ni surfaces | González, Silvia; Viñes Solana, Francesc; García, Juan Fernando; Erazo, Yody; Illas i Riera, Francesc |
| 5-Feb-2015 | A joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al2(WO4)3 powders | Costa Batista, Francisco Marcos; La Porta, Felipe A.; Gracia, Lourdes; Cerdeiras Montero, Elena; Mestres i Vila, Ma. Lourdes; Siu Li, Máximo; Batista, Nougat Cardoso; Andrés, Juan; Longo, Elson; Cavalcante, Laécio Santos |
| 18-May-2015 | A Joint experimental-computational comparative study of the Pd(0)-catalysed reactions of aryl iodides and aldehydes with N, O, and S tethers | Solé Arjó, Daniel; Mariani, Francesco; Fernández Cadenas, Israel |
| 15-Jul-2025 | A Multiscale Approach to Unravelling the Structure and Infrared Spectra of Astronomically Relevant Nanosilicates | Mariñoso Guiu, Joan |
| 5-May-2005 | A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides | Viñes Solana, Francesc; Sousa Romero, Carmen; Liu, Ping; Rodríguez, José A.; Illas i Riera, Francesc |
| 21-Dec-2021 | Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methods | Vidal, Daniel; Cirera Fernández, Jordi; Ribas Ariño, Jordi |
| 1-Feb-2017 | Adding pieces to the CO/Pt(111) puzzle: the role of dispersion | Janthon, Patanachai; Viñes Solana, Francesc; Sirijaraensre, Jakkapan; Limtrakul, Jumras; Illas i Riera, Francesc |
| 15-Nov-2021 | Adsorption and oxidation of CO on ceria nanoparticles exposing single-atom Pd and Ag: A DFT modelling | Nasluzov, Vladimir A.; Ivanova Shor, Elena A.; Shor, Aleksey M.; Laletina, Svetlana A.; Neyman, Konstantin M. |
| 2005 | Adsorption of atomic oxygen and nitrogen at β-cristobalite (100): a density functionaly theory study | Arasa Cid, Carina; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
| 21-Dec-2021 | Advanced Modelling of Metallic Nanomaterials for Catalysis | Vega Domínguez, Lorena |
| 1-Oct-2023 | Aggregation induced nucleic acids recognition by homodimeric asymmetric monomethyne cyanine fluorochromes in mesenchymal stem cells | Ishkitiev, N.; Miteva, M.; Micheva, Maria; Stoyanova, T.; Lozanova V.V.; Lozanov V.S.; Mihaylova, Z.; Cheshmedzhieva, D.V.; Kandinska, M.; Rangelov, M.; Todorova, N.; Ilieva, S.; Baluschev, Stanislav; Gargallo Gómez, Raimundo; Calenic, B.; Constantinescu, I.; Landfester, K.; Vasilev, A.A. |
| 20-May-2020 | Alkali atoms attached to vortex-hosting helium nanodroplets | García-Alfonso, Ernesto; Coppens, Francois; Barranco Gómez, Manuel; Pi Pericay, Martí; Stienkemeier, Frank; Halberstadt, Nadine |
| 2019 | Ammonia-borane derived BN fragments trapped on bi- and trimetallic titanium(III) systems | Del Horno, Estefanía; Jover Modrego, Jesús; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos |
| 9-Aug-2017 | An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculations | Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 26-May-2020 | Angular momentum in rotating superfluid droplets | O'Connell, Sean M. O.; Tanyag, Rico Mayro P.; Verma, Deepak; Bernando, Charles; Pang, Weiwu; Bacellar, Camila; Saladrigas, Catherine A.; Mahl, Johannes; Toulson, Benjamin W.; Kumagai, Yoshiaki; Walter, Peter; Ancilotto, Francesco; Barranco Gómez, Manuel; Pi Pericay, Martí; Bostedt, Christoph; Gessner, Oliver; Vilesov, Andrey F. |
| 19-Jul-2019 | Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples | Sousa Romero, Carmen; Bagus, Paul S.; Illas i Riera, Francesc |
| 9-May-2019 | Approaching the quantitative description of enantioselective adsorption by the density functional theory means | Viñes Solana, Francesc; Lamiel Garcia, Josep Oriol |