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| | Derechos | Preview | Fecha Public. | Título | Autor(es) | Tipo |
| 1 | closedAccess |  | 2012 | Determining the bulk viscosity of rigid water models | Fanourgakis, George S. CSIC; Medina, J. S. CSIC; Prosmiti, Rita CSIC ORCID | artículo |
| 2 | openAccess |  | 17-dic-2021 | Assessment of DFT approaches in noble gas clathrate-like clusters: Stability and thermodynamics | Yanes-Rodríguez, Raquel CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| 3 | openAccess |  | 9-may-2007 | Exact and quantum chemistry-like calculations in helium doped clusters: The He2Br2(X) example | Roncero, Octavio CSIC ORCID ; Pérez de Tudela, Ricardo CSIC ORCID; Lara Castells, María Pilar de CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID | artículo |
| 4 | openAccess |  | 1-oct-2002 | He79Br2 B,v = 8_X,v ''= 0 excitation spectrum: Ab initio prediction and spectroscopic manifestation of a linear isomer | Buchachenko, Alexei A.; Prosmiti, Rita CSIC ORCID; Cunha, Carlos; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID | artículo |
| 5 | closedAccess |  | 2014 | First-principles simulations of vibrational states and spectra for H 5 + and D5 + clusters using multiconfiguration time-dependent Hartree approach | Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| 6 | openAccess |  | 2012 | Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H 7 + cluster | Barragán, Patricia CSIC ORCID; Prosmiti, Rita CSIC ORCID; Wang, Yimin; Bowman, Joel M. | artículo |
| 7 | closedAccess |  | 27-jun-2016 | Solid-like transitions in rare-gas water clusters | Arismendi-Arrieta, D.J. CSIC ORCID; Vítek, Aleš; Prosmiti, Rita CSIC ORCID | comunicación de congreso |
| 8 | 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 |
| 9 | openAccess | | 21-oct-2019 | Modelling interactions for determining molecular properties of aqueous systems | Prosmiti, Rita CSIC ORCID | comunicación de congreso |
| 10 | closedAccess |  | 11-nov-2015 | i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions | Arismendi-Arrieta, D.J. CSIC ORCID; Riera, Marc; Bajaj, Pushp; Prosmiti, Rita CSIC ORCID; Paesani, F. | artículo |
| 11 | closedAccess |  | 28-may-2014 | Energetics and solvation structure of a dihalogen dopant (I2) in 4He clusters | Pérez de Tudela, Ricardo CSIC ORCID; Barragán, Patricia CSIC ORCID; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| 12 | 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 |
| 13 | closedAccess |  | 2011 | Path integral Monte Carlo studies of the H5 +/D 5 + clusters using ab initio potential surfaces | Barragán, Patricia CSIC ORCID; Pérez de Tudela, Ricardo CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| 14 | openAccess |  | 2012 | Vibrational dynamics of the H5 + and its isotopologues from multiconfiguration time-dependent Hartree calculations | Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| 15 | openAccess | | 2015 | Structural changes in water and Ar-water clusters under high pressure | Prosmiti, Rita CSIC ORCID; Vítek, A.; Arismendi-Arrieta, D.J. CSIC ORCID; Rodríguez-Cantano, Rocío CSIC; Villarreal, Pablo CSIC ORCID; Kalus, R.; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| 16 | openAccess |  | 8-jul-2014 | Stability of rare gas{water clusters under pressure: the Ar and Kr case | Vítek, A.; Arismendi-Arrieta, D.J. CSIC ORCID; Rodríguez-Cantano, Rocío CSIC; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | póster de congreso |
| 17 | openAccess |  | 11-jun-2019 | Assessment of the performance of density functionals to describe CO2@sI hydrate clathrate: guest-lattice effects | Cabrera-Ramírez, Adriana CSIC ORCID; Arismendi-Arrieta, D.J. CSIC ORCID; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID | comunicación de congreso |
| 18 | openAccess | | 2015 | Variational and Path Integral Monte Carlo calculations on Helium Clusters Doped with Metastable Anions He^*- and He_2^*- | Villarreal, Pablo CSIC ORCID; Rodríguez-Cantano, Rocío CSIC; González-Lezana, Tomás CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Gianturco, Franco A. | artículo |
| 19 | openAccess |  | 2020 | Modelling interactions of alkali-cation dimers in He clusters | Alharzali, N.; Berriche, H.; Villarreal, Pablo CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| 20 | openAccess |  | 13-ago-2007 | Spectral simulations of polar diatomic molecules immersed in He clusters: application to the ICl (X) molecule | Villarreal, Pablo CSIC ORCID; Lara Castells, María Pilar de CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; López Durán, David; Gianturco, Franco Antonio; Jellinek, J. | artículo |
| 21 | closedAccess | | 28-abr-2007 | Dynamics and potential energy surfaces for small to medium size He(n)-dihalogen clusters | Delgado Barrio, Gerardo CSIC ORCID ; Valdés, Álvaro CSIC ORCID; López Durán, David; Lara Castells, María Pilar de CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID | comunicación de congreso |
| 22 | openAccess |  | 13-ago-2017 | Developing time to frequency-domain descriptors for relaxation processes: Local trends | Medina, J. S. CSIC; Arismendi-Arrieta, D.J. CSIC ORCID; Alemán, J. V.; Prosmiti, Rita CSIC ORCID | artículo |
| 23 | closedAccess |  | 2019 | A Bottom-Up Approach for Ion-Water Interactions: From Clusters to Bulk | Rodríguez-Segundo, R. CSIC; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCID | capítulo de libro |
| 24 | closedAccess |  | 5-jul-2011 | Direct Path-Integral Monte-Carlo simulations of H_5^+/D_5^+ clusters | Barragán, Patricia CSIC ORCID; Pérez de Tudela, Ricardo CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | póster de congreso |
| 25 | 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 CSIC; Delgado Téllez, Laura; Valdés, Álvaro CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| 26 | openAccess |  | 13-feb-2013 | Full-dimensional ab initio potential energy surface and dynamics for the H+ 7 cluster | Barragán, Patricia CSIC ORCID; Pérez de Tudela, Ricardo CSIC ORCID; Prosmiti, Rita CSIC ORCID; Wang, Y.; Qu, C.; Bowman, Joel M. | comunicación de congreso |
| 27 | closedAccess |  | 2012 | Theoretical investigation of the He 4Br 2 conformers | Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| 28 | closedAccess |  | 2014 | Simulating liquid water for determining its structural and transport properties | Arismendi-Arrieta, D.J. CSIC ORCID; Medina, J. S. CSIC; Fanourgakis, George S. CSIC; Prosmiti, Rita CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| 29 | openAccess |  | 5-ene-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 |
| 30 | closedAccess |  | 27-ene-2015 | Quantum dynamics of carbon dioxide encapsulated in the cages of the si clathrate hydrate: Structural guest distributions and cage occupation | Valdés, Álvaro CSIC ORCID; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| 31 | closedAccess |  | 17-jul-2011 | Calculations of the viscosities of liquid water by molecular sumulations with polarizable intearction potentials | Fanourgakis, George S. CSIC; Medina, J. S. CSIC; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | póster de congreso |
| 32 | openAccess |  | 30-jun-2023 | Confining CO2 inside sI clathrate-hydrates: The impact of the CO2 -water interaction on quantized dynamics | Valdés, Álvaro CSIC ORCID; Cabrera-Ramírez, Adriana CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| 33 | openAccess | | 12-may-2016 | He Clusters Doped with Metastable Anions He*- and He2*- | Villarreal, Pablo CSIC ORCID; Rodríguez-Cantano, Rocío CSIC; González-Lezana, Tomás CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Gianturco, Franco A. | comunicación de congreso |
| 34 | openAccess |  | 14-jul-2010 | A new accurate and full dimensional potential energy surface of H5+ based on a triatomics-in-molecules analytic functional form | Aguado, Alfredo CSIC ORCID; Barragán, Patricia CSIC ORCID; Prosmiti, Rita CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Roncero, Octavio CSIC ORCID | artículo |
| 35 | closedAccess |  | 5-sep-2010 | Theoretical study of Small H+2n+1 clusters: potential energy surfaces for studying spectroscopy and dynamics | Prosmiti, Rita CSIC ORCID | comunicación de congreso |
| 36 | openAccess |  | 26-abr-2015 | Anionic He*- and He2*- Species in He Clusters: Large Anharmonic and Anisotropic Effects | Rodríguez-Cantano, Rocío CSIC; González-Lezana, Tomás CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Huber, S.E.; Mauracher, A.; Gianturco, Franco A. | comunicación de congreso |
| 37 | openAccess |  | 2017 | Density-functional approximations on CO2@sI clathrate hydrate interactions | Arismendi-Arrieta, D.J. CSIC ORCID; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| 38 | closedAccess |  | 2007 | Potential energy surfaces and dynamics of HE_NBR_2 Van Der Waals complexes | Delgado Barrio, Gerardo CSIC ORCID ; López-Durán, David CSIC ORCID; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID; Lara Castells, María Pilar de CSIC ORCID ; González-Lezana, Tomás CSIC ORCID ; Villarreal, Pablo CSIC ORCID | capítulo de libro |
| 39 | openAccess |  | 2-mar-2022 | A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters | Rodríguez-Segundo, R. CSIC; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| 40 | closedAccess |  | 9-jul-2019 | Assessing interactions in guest-free/host clathrate hydrate | Prosmiti, Rita CSIC ORCID | comunicación de congreso |
| 41 | openAccess |  | 15-oct-2002 | The van der Waals potential energy surfaces and structures of He–ICl and Ne–ICl clusters | Prosmiti, Rita CSIC ORCID; Cunha, Carlos; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| 42 | openAccess |  | 22-ago-2003 | CCSD(T) intermolecular potential between He atom and CIF molecule: Comparison with experiment | Prosmiti, Rita CSIC ORCID; Cunha, Carlos; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| 43 | openAccess |  | 11-jun-2019 | Fully Coupled Quantum Treatment of a Water Molecule inside a Fullerene C60 | Valdés, Álvaro CSIC ORCID; Carrillo-Bohórquez, Orlando CSIC ORCID ; Prosmiti, Rita CSIC ORCID | comunicación de congreso |
| 44 | closedAccess |  | 2012 | Theoretical simulations of the vibrational predissociation spectra of H 5 +and D 5 +clusters | Valdés, Álvaro CSIC ORCID; Barragán, Patricia CSIC ORCID; Sanz-Sanz, Cristina CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| 45 | closedAccess |  | 2011 | Global potential energy surface for the ground electronic state of H 3 +: A DFT approach | Barragán, Patricia CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | artículo |
| 46 | closedAccess |  | 29-ago-2011 | Towards a realistic DFT potential energy surfaces for studying spectroscopy and dynamics of small H_{2n+1}^+ clusters | Prosmiti, Rita CSIC ORCID | comunicación de congreso |
| 47 | openAccess |  | 29-may-2020 | He Inclusion in Ice-like and Clathrate-like Frameworks: A Benchmark Quantum Chemistry Study of Guest-Host Interactions | Yanes-Rodríguez, Raquel CSIC ORCID; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| 48 | openAccess |  | 2012 | Theoretical investigation of the He-I 2(E 3Π g) ion-pair state: Ab initio intermolecular potential and vibrational levels | Kalemos, Apostolos; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID | artículo |
| 49 | openAccess |  | 2002 | Selective control of the photolysis reaction in the Ar-HX (X=F, Cl, Br) clusters through the initial distribution of intracluster orientations | Prosmiti, Rita CSIC ORCID; García Vela, Alberto CSIC ORCID | preprint |
| 50 | closedAccess |  | 8-oct-2018 | Assessing guest-host interactions in clathrate hydrate systems | Prosmiti, Rita CSIC ORCID | comunicación de congreso |
