Title: An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints Author(s): Echenique, Pablo; Cavasotto, Claudio N.; De Marco, Monica; et al. Source: Plos One Volume: 6 Issue: 9 Published: SEP 12 2011 Times Cited: 1 DOI: 10.1371/journal.pone.0024563
added
30-Sep-11
2.
Title: Exact and Efficient Calculation of Lagrange Multipliers in Biological Polymers with Constrained Bond Lengths and Bond Angles: Proteins and Nucleic Acids as Example Cases Author(s): Garcia-Risueno, Pablo; Echenique, Pablo; Alonso, J. L. Source: Journal of Computational Chemistry Volume: 32 Issue: 14 Pages: 3039-3046 Published: NOV 15 2011 Times Cited: 1 DOI: 10.1002/jcc.21885
added
14-Oct-11
3.
Title: Statistics and Nose formalism for Ehrenfest dynamics Author(s): Alonso, J. L.; Castro, A.; Clemente-Gallardo, J.; et al. Source: Journal of Physics a-Mathematical and Theoretical Volume: 44 Issue: 39 Published: SEP 30 2011 Times Cited: 0 DOI: 10.1088/1751-8113/44/39/395004
added
14-Oct-11
4.
Title: Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution Author(s): Alonso, JL; Castro, A; Echenique, P; et al. Source: New Journal of Physics Volume: 12 Published: 2010 Times Cited: 1 DOI: 10.1088/1367-2630/12/8/083064
added
27-Sep-10
5.
Title: Exploring the Free Energy Landscape: From Dynamics to Networks and Back Author(s): PRADA-GRACIA, D; GOMEZ-GARDENES, J; ECHENIQUE, P; et al. Source: PLOS COMPUTATIONAL BIOLOGY Volume: 5 Issue: 6 Published: JUN 2009 Times Cited: 12 DOI: 10.1371/journal.pcbi.1000415
added
12-Aug-09
6.
Title: Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics Author(s): ANDRADE, X; CASTRO, A; ZUECO, D; et al. Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 5 Issue: 4 Pages: 728-742 Published: APR 2009 Times Cited: 8 DOI: 10.1021/ct800518j
added
12-Aug-09
7.
Title: Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory Author(s): ALONSO, JL; ANDRADE, X; ECHENIQUE, P; et al. Source: PHYSICAL REVIEW LETTERS Volume: 101 Issue: 9 Pages: - Published: AUG 29 2008 Times Cited: 11 DOI: 10.1103/PhysRevLett.101.096403
added
16-Oct-08
8.
Title: 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 Author(s): ECHENIQUE, P; ALONSO, JL Source: JOURNAL OF COMPUTATIONAL CHEMISTRY Volume: 29 Issue: 9 Pages: 1408-1422 Published: JUL 15 2008 Times Cited: 6 DOI: 10.1002/jcc.20900
added
31-Aug-08
9.
Title: A mathematical and computational review of Hartree-Fock SCF methods in quantum chemistry Author(s): ECHENIQUE, P; ALONSO, JL Source: MOLECULAR PHYSICS Volume: 105 Issue: 23-24 Pages: 3057-3098 Published: DEC 10 2007 Times Cited: 11 DOI: 10.1080/00268970701757875
added
06-Apr-08
10.
Title: Introduction to protein folding for physicists Author(s): ECHENIQUE, P Source: CONTEMPORARY PHYSICS Volume: 48 Issue: 2 Pages: 81-108 Published: 2007 Times Cited: 8 DOI: 10.1080/00107510701520843
