Echenique P - Search Results

1

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

Andrade X, Castro A, Zueco D, Alonso JL, Echenique P, Falceto F, Rubio Á. Andrade X, et al. Among authors: echenique p. J Chem Theory Comput. 2009 Apr 14;5(4):728-42. doi: 10.1021/ct800518j. J Chem Theory Comput. 2009. PMID: 26609578

2

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

Alonso JL, Andrade X, Echenique P, Falceto F, Prada-Gracia D, Rubio A. Alonso JL, et al. Among authors: echenique p. Phys Rev Lett. 2008 Aug 29;101(9):096403. doi: 10.1103/PhysRevLett.101.096403. Epub 2008 Aug 28. Phys Rev Lett. 2008. PMID: 18851630

3

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

Alonso JL, Clemente-Gallardo J, Cuchí JC, Echenique P, Falceto F. Alonso JL, et al. Among authors: echenique p. J Chem Phys. 2012 Aug 7;137(5):054106. doi: 10.1063/1.4737861. J Chem Phys. 2012. PMID: 22894331 Free article.

4

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

Alonso JL, Castro A, Clemente-Gallardo J, Echenique P, Mazo JJ, Polo V, Rubio A, Zueco D. Alonso JL, et al. Among authors: echenique p. J Chem Phys. 2012 Dec 14;137(22):22A533. doi: 10.1063/1.4747699. J Chem Phys. 2012. PMID: 23249070

5

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

Echenique P, Alonso JL. Echenique P, et al. J Comput Chem. 2006 Jul 30;27(10):1076-87. doi: 10.1002/jcc.20424. J Comput Chem. 2006. PMID: 16685717

6

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

Alonso JL, Echenique P. Alonso JL, et al. Among authors: echenique p. Biophys Chem. 2005 Apr 1;115(2-3):159-68. doi: 10.1016/j.bpc.2004.12.021. Epub 2004 Dec 24. Biophys Chem. 2005. PMID: 15752599

7

A physically meaningful method for the comparison of potential energy functions.

Alonso JL, Echenique P. Alonso JL, et al. Among authors: echenique p. J Comput Chem. 2006 Jan 30;27(2):238-52. doi: 10.1002/jcc.20337. J Comput Chem. 2006. PMID: 16331642

8

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

Echenique P, Calvo I, Alonso JL. Echenique P, et al. J Comput Chem. 2006 Nov 15;27(14):1733-47. doi: 10.1002/jcc.20467. J Comput Chem. 2006. PMID: 16900494

9

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.

Echenique P, Alonso JL. Echenique P, et al. J Comput Chem. 2008 Jul 15;29(9):1408-22. doi: 10.1002/jcc.20900. J Comput Chem. 2008. PMID: 18270966

10

Nonextensive thermodynamic functions in the Schrödinger-Gibbs ensemble.

Alonso JL, Castro A, Clemente-Gallardo J, Cuchí JC, Echenique P, Esteve JG, Falceto F. Alonso JL, et al. Among authors: echenique p. Phys Rev E Stat Nonlin Soft Matter Phys. 2015 Feb;91(2):022137. doi: 10.1103/PhysRevE.91.022137. Epub 2015 Feb 25. Phys Rev E Stat Nonlin Soft Matter Phys. 2015. PMID: 25768488

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