List of works - Pablo Echenique

A mathematical and computational review of Hartree–Fock SCF methods in quantum chemistry

article

A physically meaningful method for the comparison of potential energy functions

Ab initiomolecular dynamics on the electronic Boltzmann equilibrium distribution

article

An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints

scientific article

Comment on “Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction” [J. Chem. Phys. 137, 22A530 (2012)]

article

Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulation

scientific article published on 01 July 2006

Dynamics of jamming transitions in complex networks

article

Editorial - Constraints: From physical principles to molecular simulations and beyond

Effects of constraints in general branched molecules: A quantitative ab initio study in HCO-L-Ala-NH2

Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory

scientific article published on 28 August 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

article

Ehrenfest dynamics is purity non-preserving: a necessary ingredient for decoherence.

scientific article published in August 2012

Exact and efficient calculation of Lagrange multipliers in biological polymers with constrained bond lengths and bond angles: proteins and nucleic acids as example cases

scientific article published on 8 August 2011

Explicit factorization of external coordinates in constrained statistical mechanics models

article

Exploring the free energy landscape: from dynamics to networks and back

scientific article

Foreword

Immunization of real complex communication networks

article by J. Gómez-Gardeñes et al published January 2006 in European Physical Journal B

Improved routing strategies for Internet traffic delivery

scientific article published on 15 November 2004

Introduction to protein folding for physicists

article published in 2007

Linearly scaling direct method for accurately inverting sparse banded matrices

Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics

scientific article published in April 2009

Non-adiabatic effects within a single thermally averaged potential energy surface: Thermal expansion and reaction rates of small molecules

article

On the Combination of TDDFT with Molecular Dynamics: New Developments

Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptide

scientific article published on 01 November 2006

Reducing the standard deviation in multiple-assay experiments where the variation matters but the absolute value does not.

scientific article

Relevant distance between two different instances of the same potential energy in protein folding

article by José L. Alonso & Pablo Echenique published April 2005 in Biophysical Chemistry

Statistics and Nosé formalism for Ehrenfest dynamics

article

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

scientific article (publication date: 14 October 2011)

The canonical equilibrium of constrained molecular models

article

List of works by Pablo Echenique

A mathematical and computational review of Hartree–Fock SCF methods in quantum chemistry

A physically meaningful method for the comparison of potential energy functions

Ab initiomolecular dynamics on the electronic Boltzmann equilibrium distribution

An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints

Comment on “Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction” [J. Chem. Phys. 137, 22A530 (2012)]

Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulation

Dynamics of jamming transitions in complex networks

Editorial - Constraints: From physical principles to molecular simulations and beyond

Effects of constraints in general branched molecules: A quantitative ab initio study in HCO-L-Ala-NH2

Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory

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

Ehrenfest dynamics is purity non-preserving: a necessary ingredient for decoherence.

Exact and efficient calculation of Lagrange multipliers in biological polymers with constrained bond lengths and bond angles: proteins and nucleic acids as example cases

Explicit factorization of external coordinates in constrained statistical mechanics models

Exploring the free energy landscape: from dynamics to networks and back

Foreword

Immunization of real complex communication networks

Improved routing strategies for Internet traffic delivery

Introduction to protein folding for physicists

Linearly scaling direct method for accurately inverting sparse banded matrices

Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics

Non-adiabatic effects within a single thermally averaged potential energy surface: Thermal expansion and reaction rates of small molecules

On the Combination of TDDFT with Molecular Dynamics: New Developments

Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptide

Reducing the standard deviation in multiple-assay experiments where the variation matters but the absolute value does not.

Relevant distance between two different instances of the same potential energy in protein folding

Statistics and Nosé formalism for Ehrenfest dynamics

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

The canonical equilibrium of constrained molecular models