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Browsing by Author Alonso, José Luis

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openAccess2007_IntroMathSCF.pdf.jpg10-Dec-2007A mathematical and computational review of Hartree-Fock SCF methods in quantum chemistryEchenique, Pablo ; Alonso, José LuisPre-print
openAccess2006_Distance.pdf.jpg30-Jan-2006A physically meaningful method for the comparison of potential energy functionsAlonso, José Luis; Echenique, Pablo Pre-print
openAccessAb initio molecular.pdf.jpg2010Ab initio molecular dynamics on the electronic Boltzmann equilibrium distributionAlonso, José Luis; Castro, Alberto; Echenique, Pablo ; Polo, Víctor; Rubio, Angel; Zueco, DavidArtículo
openAccess2011_DerivativesAlgorithm.pdf.jpg12-Sep-2011An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible ConstraintsEchenique, Pablo ; Cavasotto, Claudio; De Marco, Monica; García-Risueño, Pablo; Alonso, José LuisPre-print
openAccesscomment-JCP.pdf.jpg28-Aug-2013Comment on “Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction” [J. Chem. Phys. 137, 22A530 (2012)]Alonso, José Luis; Clemente-Gallardo, Jesús; Echenique, Pablo ; Jover-Galtier, Jorge AlbertoPre-print
openAccess2008Conformational energy calculations on the dipeptide formyl-L-alanyl-amide, using the quantum chemical RHF and MP2 with a range of Pople basis setsEchenique, Pablo ; Alonso, José LuisDataset
openAccess2015Consenso científico sobre prebióticosCorzo, Nieves  ; Alonso, José Luis; Azpiroz, F.; Mateos-Aparicio, Inmaculada; Plou Gasca, Francisco José  ; Ruas-Madiedo, Patricia  ; Rupérez Antón, Pilar  ; Sanz, M. Luz ; Clemente, AlfonsoComunicación de congreso
openAccess2006_SASMIC.pdf.jpg9-May-2006Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulationEchenique, Pablo ; Alonso, José LuisArtículo
openAccess2004_GalindoBOOKFolding.pdf.jpg2004Do theoretical physicists care about the protein-folding problem?Alonso, José Luis; Chass, Gregory; Csizmadia, Imre; Echenique, Pablo ; Tarancón, AlfonsoCapítulo de libro
openAccessMar-2011DVCTVSNodar Domínguez, Alberto; Torallas Tovar, Sofía ; Martín Hernández, Raquel; Rodríguez Martín, José-Domingo; Zomeño Rodríguez, Amalia  ; Worp, Klaas A.; Albarrán Martínez, María Jesús ; Pajón Leyra, Irene; Urbanik, Jakub; Alonso, José Luis; Carro Martín, Sergio; Frutos García, Alba de; Escolano-Poveda, Marina; Spottorno, Mª Victoria  Blog
openAccess2006_BIFIProceedingsConstraints.pdf.jpg2006Effects of constraints in general branched molecules: A quantitative ab initio study in HCO-L-Ala-NH2Echenique, Pablo ; Alonso, José Luis; Calvo, IvánComunicación de congreso
openAccessEfficient Formalism for.pdf.jpg2008Efficient formalism for large-scale Ab initio molecular dynamics based on time-dependent density functional theoryAlonso, José Luis; Andrade, Xavier; Echenique, Pablo ; Falceto, Fernando; Prada-Gracia, D.; Rubio, AngelArtículo
openAccess2008_ModelChemistriesRHFMP2.pdf.jpg15-Jul-2008Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis setsEchenique, Pablo ; Alonso, José LuisPre-print
openAccess2012_PurityEhrenfest.pdf.jpg2-Aug-2012Ehrenfest dynamics is purity non-preserving: a necessary ingredient for decoherenceAlonso, José Luis; Clemente-Gallardo, Jesús; Cuchí, Juan Carlos; Echenique, Pablo ; Falceto, FernandoPre-print
openAccess2011_LagrangeMultipliers.pdf.jpg8-Aug-2011Exact and efficient calculation of lagrange multipliers in biological polymers with constrained bond lengths and bond angles: Proteins and nucleic acids as example casesGarcía-Risueño, Pablo; Echenique, Pablo ; Alonso, José LuisPre-print
openAccessNon-adiabatic effects within.pdf.jpg31-Aug-2012Non-adiabatic effects within a single thermally averaged potential energy surface: Thermal expansion and reaction rates of small moleculesAlonso, José Luis; Castro, Alberto; Clemente-Gallardo, Jesús; Echenique, Pablo ; Mazo, J. J.; Polo, Víctor; Rubio, Angel; Zueco, DavidArtículo
openAccessPhysRevE.91.022137-1.pdf.jpg2015Nonextensive thermodynamic functions in the Schrödinger-Gibbs ensembleAlonso, José Luis; Castro, Alberto; Clemente-Gallardo, Jesús; Cuchí, Juan Carlos; Echenique, Pablo ; Esteve, J.G.; Falceto, F.Artículo
openAccess2012_TDDFTandMD.pdf.jpg2012On the combination of TDDFT with molecular dynamics: New developmentsAlonso, José Luis; Castro, Alberto; Echenique, Pablo ; Rubio, AngelCapítulo de libro
openAccess2015Prebióticos; concepto, propiedades y efectos beneficiososCorzo, Nieves  ; Alonso, José Luis; Azpiroz, F.; Mateos-Aparicio, Inmaculada; Plou Gasca, Francisco José  ; Ruas-Madiedo, Patricia  ; Rupérez Antón, Pilar  ; Sanz, M. Luz ; Clemente, AlfonsoArtículo
openAccess2006_Constraints.pdf.jpg9-Aug-2006Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptideEchenique, Pablo ; Calvo, Iván; Alonso, José LuisPre-print