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Browsing by Author Alonso, José Luis

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Showing results 1 to 13 of 13
RightsPreviewIssue DateTitleAuthor(s)Type
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
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
openAccess2006_SASMIC.pdf.jpg9-May-2006Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulationEchenique, Pablo ; Alonso, José LuisArtículo
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
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
openAccess2005_Distance.pdf.jpg1-Apr-2005Relevant distance between two different instances of the same potential energy in protein foldingAlonso, José Luis; Echenique, Pablo Pre-print
openAccess2011_EhrenfestStatistics.pdf.jpg7-Sep-2011Statistics and Nosé formalism for Ehrenfest dynamicsAlonso, José Luis; Castro, Alberto; Clemente-Gallardo, Jesús; Cuchí, Juan Carlos; Echenique, Pablo ; Falceto, FernandoPre-print