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Multiscale approach to electron transport dynamics.
Bustamante CM, Ramírez FF, Sánchez CG, Scherlis DA. Bustamante CM, et al. Among authors: scherlis da. J Chem Phys. 2019 Aug 28;151(8):084105. doi: 10.1063/1.5112372. J Chem Phys. 2019. PMID: 31470704
Modeling heme proteins using atomistic simulations.
Bikiel DE, Boechi L, Capece L, Crespo A, De Biase PM, Di Lella S, González Lebrero MC, Martí MA, Nadra AD, Perissinotti LL, Scherlis DA, Estrin DA. Bikiel DE, et al. Among authors: scherlis da. Phys Chem Chem Phys. 2006 Dec 28;8(48):5611-28. doi: 10.1039/b611741b. Epub 2006 Oct 11. Phys Chem Chem Phys. 2006. PMID: 17149482 Review.
Water filling of hydrophilic nanopores.
de la Llave E, Molinero V, Scherlis DA. de la Llave E, et al. Among authors: scherlis da. J Chem Phys. 2010 Jul 21;133(3):034513. doi: 10.1063/1.3462964. J Chem Phys. 2010. PMID: 20649343
Role of Core Electrons in Quantum Dynamics Using TDDFT.
Foglia NO, Morzan UN, Estrin DA, Scherlis DA, Gonzalez Lebrero MC. Foglia NO, et al. Among authors: scherlis da. J Chem Theory Comput. 2017 Jan 10;13(1):77-85. doi: 10.1021/acs.jctc.6b00771. Epub 2016 Dec 13. J Chem Theory Comput. 2017. PMID: 27957843
55 results