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Browsing by Author Echenique, Pablo

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openAccess2006_PhDThesisPabloEchenique.pdf.jpgNov-2006A bottom-up physical approach from small peptides to proteins. Methods and ab initio potentialsEchenique, Pablo tesis doctoral
openAccess2007_IntroMathSCF.pdf.jpg10-Dec-2007A mathematical and computational review of Hartree-Fock SCF methods in quantum chemistryEchenique, Pablo ; Alonso, José Luispreprint
openAccess2006_Distance.pdf.jpg30-Jan-2006A physically meaningful method for the comparison of potential energy functionsAlonso, José Luis; Echenique, Pablo preprint
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 Luispreprint
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 Albertopreprint
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
openAccess2005_Covering.pdf.jpg21-Mar-2005Distance-d covering problems in scale-free networks with degree correlationsEchenique, Pablo ; Gómez-Gardeñes, Jesús; Moreno, Yamir; Vázquez, Alexeipreprint
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
openAccess2005_Jamming.pdf.jpg17-Jun-2005Dynamics of jamming transitions in complex networksEchenique, Pablo ; Gómez-Gardeñes, Jesús; Moreno, Yamirartículo
closedAccessaccesoRestringido.pdf.jpg2016Early growth response 1 (EGR-1) is a transcriptional regulator of mitochondrial carrier homolog 1 (MTCH 1)/presenilin 1-associated protein (PSAP)Nelo-Bazán, M.A.; Latorre, P.; Bolado-Carrancio, A.; Pérez-Campo, F.M.; Echenique, Pablo ; Rodríguez-Rey, J.C.; Carrodeguas, José A.artículo
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 Luispreprint
openAccess2009_ModelChemistriesB3LYP.pdf.jpg1-Jan-2009Efficient model chemistries for peptides. II. Basis set convergence in the B3LYP methodEchenique, Pablo ; Chass, Gregory A.preprint
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, Fernandopreprint
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 Luispreprint
openAccess2006_Externals.pdf.jpg17-Aug-2006Explicit factorization of external coordinates in constrained Statistical Mechanics modelsEchenique, Pablo ; Calvo, Ivánpreprint
openAccess2009_ConformationalSpaceNetworks.pdf.jpg26-Jun-2009Exploring the Free Energy Landscape: From Dynamics to Networks and BackPrada-Gracia, Diego; Gómez-Gardeñes, Jesús; Echenique, Pablo ; Falo, Fernandopreprint