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Derechos | Preview | Fecha Public. | Título | Autor(es) | Tipo |
openAccess | | nov-2006 | A bottom-up physical approach from small peptides to proteins. Methods and ab initio potentials | Echenique, Pablo CSIC ORCID | tesis doctoral |
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 |
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 | | 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 | | 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 | | 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 | | 21-mar-2005 | Distance-d covering problems in scale-free networks with degree correlations | Echenique, Pablo CSIC ORCID; Gómez-Gardeñes, Jesús; Moreno, Yamir; Vázquez, Alexei | preprint |
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 | | 17-jun-2005 | Dynamics of jamming transitions in complex networks | Echenique, Pablo CSIC ORCID; Gómez-Gardeñes, Jesús; Moreno, Yamir | artículo |
closedAccess | | 2016 | Early growth response 1 (EGR-1) is a transcriptional regulator of mitochondrial carrier homolog 1 (MTCH 1)/presenilin 1-associated protein (PSAP) | Nelo Bazán, María Alejandra; Latorre, P.; Bolado-Carrancio, A.; Pérez-Campo, Flor Maria; Echenique, Pablo CSIC ORCID; Rodríguez-Rey, J.C.; Carrodeguas, José A. CSIC ORCID | artículo |
openAccess | | 13-dic-2011 | Editorial - Constraints: From physical principles to molecular simulations and beyond | Ciccotti, G.; Echenique, Pablo CSIC ORCID | editorial |
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 | | 1-ene-2009 | Efficient model chemistries for peptides. II. Basis set convergence in the B3LYP method | Echenique, Pablo CSIC ORCID; Chass, Gregory | 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 | | 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 |
openAccess | | 17-ago-2006 | Explicit factorization of external coordinates in constrained Statistical Mechanics models | Echenique, Pablo CSIC ORCID; Calvo, Iván | preprint |