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Derechos | Preview | Fecha Public. | Título | Autor(es) | Tipo |
openAccess | | 10-dic-2007 | A mathematical and computational review of Hartree-Fock SCF methods in quantum chemistry | Echenique, Pablo CSIC ORCID; Alonso, José Luis CSIC ORCID | preprint |
openAccess | | 30-ene-2006 | A physically meaningful method for the comparison of potential energy functions | Alonso, José Luis CSIC ORCID; Echenique, Pablo CSIC ORCID | preprint |
closedAccess | | 7-jul-2020 | A rotational study of the AlaAla dipeptide | León, Iker; Alonso, Elena R. CSIC ORCID CVN; Mata, Santiago; Alonso, José Luis CSIC ORCID | artículo |
openAccess | | 2010 | Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution | Alonso, José Luis CSIC ORCID; Castro, Alberto; Echenique, Pablo CSIC ORCID; Polo, Víctor CSIC ORCID; Rubio, Angel CSIC ORCID; Zueco, David CSIC ORCID | artículo |
openAccess | | 7-ago-2019 | Alkaline and alkaline-earth cyanoacetylides: A combined theoretical and rotational spectroscopic investigation | Cabezas, Carlos CSIC ORCID; Barrientos, Carmen; Largo, Antonio; Guillermin, Jean-Claude; Cernicharo, José CSIC ORCID ; Alonso, José Luis CSIC ORCID | artículo |
openAccess | | 12-sep-2011 | An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints | Echenique, Pablo CSIC ORCID; Cavasotto, Claudio; De Marco, Monica; García-Risueño, Pablo CSIC; Alonso, José Luis CSIC ORCID | preprint |
openAccess | | 8-nov-2021 | An Innovative Approach for the Generation of Species of the Interstellar Medium | Kolesniková, Lucie; León, Iker; Alonso, Elena R. CSIC ORCID CVN; Mata, Santiago; Alonso, José Luis CSIC ORCID | artículo |
openAccess | | 28-ago-2013 | Comment on “Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction” [J. Chem. Phys. 137, 22A530 (2012)] | Alonso, José Luis CSIC ORCID; Clemente-Gallardo, Jesús; Echenique, Pablo CSIC ORCID; Jover-Galtier, Jorge Alberto | preprint |
openAccess | | 2008 | Conformational energy calculations on the dipeptide formyl-L-alanyl-amide, using the quantum chemical RHF and MP2 with a range of Pople basis sets | Echenique, Pablo CSIC ORCID; Alonso, José Luis CSIC ORCID | dataset |
openAccess | | 2015 | Consenso científico sobre prebióticos | Corzo, Nieves CSIC ORCID ; Alonso, José Luis CSIC ORCID; Azpiroz, Fernando; Mateos-Aparicio, Inmaculada CSIC ORCID; Plou Gasca, Francisco José CSIC ORCID ; Ruas-Madiedo, Patricia CSIC ORCID ; Rupérez Antón, Pilar CSIC ORCID ; Sanz, M. Luz CSIC ORCID ; Clemente, Alfonso CSIC ORCID | comunicación de congreso |
openAccess | | 9-may-2006 | Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulation | Echenique, Pablo CSIC ORCID; Alonso, José Luis CSIC ORCID | artículo |
openAccess | | 2004 | Do theoretical physicists care about the protein-folding problem? | Alonso, José Luis CSIC ORCID; Chass, Gregory; Csizmadia, Imre; Echenique, Pablo CSIC ORCID; Tarancón, Alfonso | capítulo de libro |
openAccess | | mar-2011 | DVCTVS : National Papyrological Funds | Nodar Domínguez, Alberto; Torallas Tovar, Sofía; Martín Hernández, Raquel; Rodríguez Martín, José-Domingo; Zomeño Rodríguez, Amalia CSIC ; Worp, Klaas A.; Albarrán Martínez, María Jesús CSIC ORCID ; Pajón Leyra, Irene CSIC; Urbanik, Jakub; Alonso, José Luis CSIC ORCID; Carro Martín, Sergio CSIC; Frutos García, Alba de; Escolano-Poveda, Marina; Spottorno, Mª Victoria CSIC | sitio web |
openAccess | | 2006 | Effects of constraints in general branched molecules: A quantitative ab initio study in HCO-L-Ala-NH2 | Echenique, Pablo CSIC ORCID; Alonso, José Luis CSIC ORCID; Calvo, Iván | comunicación de congreso |
openAccess | | 2008 | Efficient formalism for large-scale Ab initio molecular dynamics based on time-dependent density functional theory | Alonso, José Luis CSIC ORCID; Andrade, Xavier; Echenique, Pablo CSIC ORCID; Falceto, Fernando; Prada-Gracia, D.; Rubio, Angel CSIC ORCID | artículo |
openAccess | | 15-jul-2008 | Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis sets | Echenique, Pablo CSIC ORCID; Alonso, José Luis CSIC ORCID | preprint |
openAccess | | 2-ago-2012 | Ehrenfest dynamics is purity non-preserving: a necessary ingredient for decoherence | Alonso, José Luis CSIC ORCID; Clemente-Gallardo, Jesús; Cuchí, Juan Carlos; Echenique, Pablo CSIC ORCID; Falceto, Fernando | preprint |
openAccess | | 14-ago-2018 | Ehrenfest Statistical Dynamics in Chemistry: Study of decoherence effects | Alonso, José Luis CSIC ORCID; Bruscolini, P.; Castro Dorado, Antonio CSIC ORCID; Clemente-Gallardo, Jesús; Cuchí, Juan Carlos; Jover-Galtier, Jorge Alberto | artículo |
openAccess | | 2019 | Emerging prebiotics obtained from lemon and sugar beet byproducts: Evaluation of their in vitro fermentability by probiotic bacteria | Gómez, Belén; Peláez, Carmen CSIC ; Martínez-Cuesta, M. Carmen CSIC ORCID ; Parajó, Juan C.; Alonso, José Luis CSIC ORCID; Requena, Teresa CSIC ORCID | artículo |
openAccess | | 8-ago-2011 | Exact and efficient calculation of lagrange multipliers in biological polymers with constrained bond lengths and bond angles: Proteins and nucleic acids as example cases | García-Risueño, Pablo CSIC; Echenique, Pablo CSIC ORCID; Alonso, José Luis CSIC ORCID | preprint |