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openAccessA Benchmark Protocol.pdf.jpg2-mar-2022A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water ClustersRodríguez-Segundo, R. CSIC; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCIDartículo
closedAccessaccesoRestringido.pdf.jpg2019A Bottom-Up Approach for Ion-Water Interactions: From Clusters to BulkRodríguez-Segundo, R. CSIC; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCIDcapítulo de libro
openAccessASystematic Protocol.pdf.jpg30-mar-2018A systematic protocol for benchmarking guest–host interactions by first‐principles computations: capturing CO2 in clathrate hydratesArismendi-Arrieta, D.J. CSIC ORCID; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCIDartículo
openAccessAb initio-based interactions.pdf.jpg11-jun-2019Ab initio-based interactions and spectroscopic characterization of Ar containing cationic speciesMontes de Oca, Judit CSIC ORCID; Arismendi-Arrieta, D.J. CSIC ORCID; Sanz, C.; Prosmiti, Rita CSIC ORCIDpóster de congreso
openAccessAssessing DFT.pdf.jpg11-jun-2019Assessing DFT approaches on He-water inclusion compoundsYanes-Rodríguez, Raquel CSIC ORCID; Balnco de Paz, M.; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCIDpóster de congreso
openAccessAssessing intermolecular.pdf.jpg12-ene-2018Assessing Intermolecular Interactions in Guest-Free Clathrate Hydrate SystemsLeón-Merino, Iván; Rodríguez-Segundo, R. CSIC; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCIDartículo
openAccessAssessment of the performance.pdf.jpg11-jun-2019Assessment of the performance of density functionals to describe CO2@sI hydrate clathrate: guest-lattice effectsCabrera-Ramírez, Adriana CSIC ORCID; Arismendi-Arrieta, D.J. CSIC ORCID; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCIDcomunicación de congreso
openAccessBenchmarking interactions.pdf.jpg9-jul-2019Benchmarking interactions in guest-free/host clathrate hydratesCabrera-Ramírez, Adriana CSIC ORCID; Arismendi-Arrieta, D.J. CSIC ORCID; Valdés, A.; Prosmiti, Rita CSIC ORCIDcomunicación de congreso
openAccessBenchmarking the performance.pdf.jpg2017Benchmarking the performance of density-functional-based approaches on intermolecular interactions of Helium-water complexesBlanco de Paz, M. CSIC ORCID; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCIDartículo
openAccesscoarsolven.pdf.jpg2020Coarsening kinetics of complex macromolecular architectures in bad solventPaciolla, Mariarita; Arismendi-Arrieta, D.J. CSIC ORCID; Moreno Segurado, Ángel J. CSIC ORCID artículo
closedAccessaccesoRestringido.pdf.jpg23-feb-2015Computational investigations of the thermodynamic properties of size-selected water and Ar-water clusters: high-pressure transitionsVítek, Aleš; Arismendi-Arrieta, D.J. CSIC ORCID; Rodríguez-Cantano, Rocío CSIC; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID artículo
openAccessConfining.pdf.jpg2015Confining CO2 inside the nanocavities of the sI clathrate: a quantum dynamics studyProsmiti, Rita CSIC ORCID; Arismendi-Arrieta, D.J. CSIC ORCID; Valdés, Álvaro CSIC ORCIDartículo
openAccessConfining.pdf.jpg22-jul-2015Confining CO2 inside the nanocavities of the sI clathrate: a quantum dynamics studyProsmiti, Rita CSIC ORCID; Valdés, Álvaro CSIC ORCID; Arismendi-Arrieta, D.J. CSIC ORCIDpóster de congreso
openAccessdeforinter.pdf.jpg2020Deformability and solvent penetration in soft nanoparticles at liquid-liquid interfacesArismendi-Arrieta, D.J. CSIC ORCID; Moreno Segurado, Ángel J. CSIC ORCID artículo
openAccessDensity-functional.pdf.jpg2017Density-functional approximations on CO2@sI clathrate hydrate interactionsArismendi-Arrieta, D.J. CSIC ORCID; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCIDartículo
openAccessMOLLIQ_2017_809-R.pdf.jpg13-ago-2017Developing time to frequency-domain descriptors for relaxation processes: Local trendsMedina, J. S. CSIC; Arismendi-Arrieta, D.J. CSIC ORCID; Alemán, J. V.; Prosmiti, Rita CSIC ORCIDartículo
openAccessDevelopment of transferrable.pdf.jpg2017Development of transferable water-halide potentialsRodríguez-Segundo, R. CSIC; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCIDartículo
openAccessDevelopment of user-friendly.pdf.jpg11-jun-2019Development of user-friendly scientific tools for molecular modelingRodríguez-Segundo, R. CSIC; Arismendi-Arrieta, D.J. CSIC ORCID; Torres-Alonso, J.A.; Prosmiti, Rita CSIC ORCIDpóster de congreso
openAccessaccesoRestringido.pdf.jpg23-dic-2020Exploring CO2@sI Clathrate Hydrates as CO2Storage Agentsby Computational Density Functional ApproachesCabrera-Ramírez, Adriana CSIC ORCID; Arismendi-Arrieta, D.J. CSIC ORCID; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCIDartículo
openAccessFinite Systems.pdf.jpg5-may-2020Finite Systems under Pressure: Assessing Volume Definition Models from Parallel-Tempering Monte Carlo SimulationsVítek, A.; Arismendi-Arrieta, D.J. CSIC ORCID; Šarmanová, M.; Kalus, R.; Prosmiti, Rita CSIC ORCIDartículo
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