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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review.
de la Lande A, Alvarez-Ibarra A, Hasnaoui K, Cailliez F, Wu X, Mineva T, Cuny J, Calaminici P, López-Sosa L, Geudtner G, Navizet I, Garcia Iriepa C, Salahub DR, Köster AM. de la Lande A, et al. Among authors: wu x. Molecules. 2019 Apr 26;24(9):1653. doi: 10.3390/molecules24091653. Molecules. 2019. PMID: 31035516 Free PMC article. Review.
Simulating Electron Dynamics in Polarizable Environments.
Wu X, Teuler JM, Cailliez F, Clavaguéra C, Salahub DR, de la Lande A. Wu X, et al. J Chem Theory Comput. 2017 Sep 12;13(9):3985-4002. doi: 10.1021/acs.jctc.7b00251. Epub 2017 Aug 17. J Chem Theory Comput. 2017. PMID: 28738144
Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.
Gillet N, Berstis L, Wu X, Gajdos F, Heck A, de la Lande A, Blumberger J, Elstner M. Gillet N, et al. Among authors: wu x. J Chem Theory Comput. 2016 Oct 11;12(10):4793-4805. doi: 10.1021/acs.jctc.6b00564. Epub 2016 Sep 28. J Chem Theory Comput. 2016. PMID: 27611912
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