Showing results 1 to 20 of 154
next >
| Rights | Preview | Issue Date | Title | Author(s) | Type |
| openAccess |  | 2-Mar-2022 | A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters | Rodríguez-Segundo, R.; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| closedAccess |  | 2019 | A Bottom-Up Approach for Ion-Water Interactions: From Clusters to Bulk | Rodríguez-Segundo, R.; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCID | capítulo de libro |
| closedAccess |  | 2002 | A combined classical/quantum study of the photodissociation dynamics of NeBr2(B) near the Br2(B) dissociation limit | Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Roncero, Octavio CSIC ORCID | artículo |
| closedAccess |  | 2013 | A DFT based potential energy surface for the H7+ cluster | Barragán, Patricia CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| closedAccess |  | 4-Jul-2010 | A global potential surface for H+3 from DFT calculations | Barragán, Patricia CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | póster de congreso |
| openAccess | | 2012 | A quantum chemistry approach to energies, structures, and spectroscopy of doped helium clusters | Pérez de Tudela, Ricardo CSIC ORCID; López Durán, David; Lara Castells, María Pilar de CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Roncero, Octavio CSIC ORCID ; Delgado Barrio, Gerardo CSIC ORCID ; Gainturco, F.A.; Jellinek, J.; Villarreal, Pablo CSIC ORCID | artículo |
| openAccess |  | 24-Feb-2010 | A realistic DFT potential energy surface for H+5 cluster | Prosmiti, Rita CSIC ORCID | comunicación de congreso |
| openAccess |  | 30-Mar-2018 | A systematic protocol for benchmarking guest–host interactions by first‐principles computations: capturing CO2 in clathrate hydrates | Arismendi-Arrieta, D.J. CSIC ORCID; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| openAccess |  | 9-Feb-2012 | A theoretical study of H+5: potential surfaces and vibrational dynamics | Prosmiti, Rita CSIC ORCID | comunicación de congreso |
| openAccess |  | 5-Jan-2005 | Ab initio calculations, potential representation and vibrational dynamics of He2Br2 van der Waals complex | Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| openAccess |  | 2011 | Ab initio characterization of the Ne-I2 van der Waals complex: Intermolecular potentials and vibrational bound states | Delgado Téllez, Laura; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| closedAccess |  | 5-Jul-2011 | Ab initio Cheracterization of NeI2 vdW complex | Delgado Téllez, Laura; Prosmiti, Rita CSIC ORCID; Valdés, Álvaro CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | póster de congreso |
| openAccess |  | 1-Jun-2002 | Ab initio ground state potential energy surfaces for Rg–Br2 (Rg = He, Ne, Ar) complexes | Prosmiti, Rita CSIC ORCID; Cunha, Carlos; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| openAccess |  | 2009 | Ab initio interaction potentials for X and B excited states of He–I2 for studying dynamics | Prosmiti, Rita CSIC ORCID; García Gutiérrez, Leonor; Delgado Téllez, Laura; Valdés, Álvaro CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| closedAccess |  | 4-Jul-2010 | Ab initio PIMC/CMC calculations: Quantum and thermal effects in H+5 cluster | Prosmiti, Rita CSIC ORCID; Barragán, Patricia CSIC ORCID; Pérez de Tudela, Ricardo CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | póster de congreso |
| openAccess |  | 10-Sep-2014 | Ab initio potential energy curves of the valence, Rydberg and ion-pair states of iodine monochloride, ICl | Kalemos, Apostolos; Prosmiti, Rita CSIC ORCID | artículo |
| openAccess |  | 22-May-2007 | Ab initio potential energy surface and spectrum of the B(3Π) state of the HeI2 complex | Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Werner, Hans-Joachim | artículo |
| openAccess |  | 29-Jun-2007 | Ab initio vibrational predissociation dynamics of He-I2(B) complex | Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Lemoine, Didier; Lepetit, Bruno | artículo |
| openAccess |  | 11-Jun-2019 | Ab initio-based interactions and spectroscopic characterization of Ar containing cationic species | Montes de Oca, Judit; Arismendi-Arrieta, D.J. CSIC ORCID; Sanz, C.; Prosmiti, Rita CSIC ORCID | póster de congreso |
| closedAccess |  | 2007 | Additive intermolecular potentials from ab initio calculations: Trends in Rg2-dihalogen van der Waals trimers | Diez-Pardos, Carmen; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
