Castro A - 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: castro a. J Chem Theory Comput. 2009 Apr 14;5(4):728-42. doi: 10.1021/ct800518j. J Chem Theory Comput. 2009. PMID: 26609578

2

Ehrenfest Statistical Dynamics in Chemistry: Study of Decoherence Effects.

Alonso JL, Bruscolini P, Castro A, Clemente-Gallardo J, Cuchí JC, Jover-Galtier JA. Alonso JL, et al. Among authors: castro a. J Chem Theory Comput. 2018 Aug 14;14(8):3975-3985. doi: 10.1021/acs.jctc.8b00511. Epub 2018 Jul 13. J Chem Theory Comput. 2018. PMID: 29944373

3

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: castro a. J Chem Phys. 2012 Dec 14;137(22):22A533. doi: 10.1063/1.4747699. J Chem Phys. 2012. PMID: 23249070

4

Propagators for the Time-Dependent Kohn-Sham Equations: Multistep, Runge-Kutta, Exponential Runge-Kutta, and Commutator Free Magnus Methods.

Gómez Pueyo A, Marques MAL, Rubio A, Castro A. Gómez Pueyo A, et al. Among authors: castro a. J Chem Theory Comput. 2018 Jun 12;14(6):3040-3052. doi: 10.1021/acs.jctc.8b00197. Epub 2018 May 9. J Chem Theory Comput. 2018. PMID: 29672048 Free article.

5

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems.

Tancogne-Dejean N, Oliveira MJT, Andrade X, Appel H, Borca CH, Le Breton G, Buchholz F, Castro A, Corni S, Correa AA, De Giovannini U, Delgado A, Eich FG, Flick J, Gil G, Gomez A, Helbig N, Hübener H, Jestädt R, Jornet-Somoza J, Larsen AH, Lebedeva IV, Lüders M, Marques MAL, Ohlmann ST, Pipolo S, Rampp M, Rozzi CA, Strubbe DA, Sato SA, Schäfer C, Theophilou I, Welden A, Rubio A. Tancogne-Dejean N, et al. Among authors: castro a. J Chem Phys. 2020 Mar 31;152(12):124119. doi: 10.1063/1.5142502. J Chem Phys. 2020. PMID: 32241132 Free article.

6

The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures.

Castro A, Marques MA, Romero AH, Oliveira MJ, Rubio A. Castro A, et al. J Chem Phys. 2008 Oct 14;129(14):144110. doi: 10.1063/1.2990745. J Chem Phys. 2008. PMID: 19045137

7

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: castro a. 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

8

On the use of Neumann's principle for the calculation of the polarizability tensor of nanostructures.

Oliveira MJ, Castro A, Marques MA, Rubio A. Oliveira MJ, et al. Among authors: castro a. J Nanosci Nanotechnol. 2008 Jul;8(7):3392-8. doi: 10.1166/jnn.2008.142. J Nanosci Nanotechnol. 2008. PMID: 19051885

9

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems.

Andrade X, Strubbe D, De Giovannini U, Larsen AH, Oliveira MJ, Alberdi-Rodriguez J, Varas A, Theophilou I, Helbig N, Verstraete MJ, Stella L, Nogueira F, Aspuru-Guzik A, Castro A, Marques MA, Rubio A. Andrade X, et al. Among authors: castro a. Phys Chem Chem Phys. 2015 Dec 21;17(47):31371-96. doi: 10.1039/c5cp00351b. Phys Chem Chem Phys. 2015. PMID: 25721500 Free article.

10

Entropy and canonical ensemble of hybrid quantum classical systems.

Alonso JL, Bouthelier C, Castro A, Clemente-Gallardo J, Jover-Galtier JA. Alonso JL, et al. Among authors: castro a. Phys Rev E. 2020 Oct;102(4-1):042118. doi: 10.1103/PhysRevE.102.042118. Phys Rev E. 2020. PMID: 33212583

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