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Page 1
QM/MM calculations with deMon2k.
Molecules. 2015 Mar 16;20(3):4780-812. doi: 10.3390/molecules20034780.
Molecules. 2015.
PMID: 25786164
Free PMC article.
Review.
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: alvarez ibarra a.
Molecules. 2019 Apr 26;24(9):1653. doi: 10.3390/molecules24091653.
Molecules. 2019.
PMID: 31035516
Free PMC article.
Review.
Item in Clipboard
Variational Density Fitting with a Krylov Subspace Method.
Pedroza-Montero JN, Morales JL, Geudtner G, Álvarez-Ibarra A, Calaminici P, Köster AM.
Pedroza-Montero JN, et al. Among authors: alvarez ibarra a.
J Chem Theory Comput. 2020 May 12;16(5):2965-2974. doi: 10.1021/acs.jctc.9b01212. Epub 2020 Apr 20.
J Chem Theory Comput. 2020.
PMID: 32223134
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The physical stage of radiolysis of solvated DNA by high-energy-transfer particles: insights from new first principles simulations.
Alvarez-Ibarra A, Parise A, Hasnaoui K, de la Lande A.
Alvarez-Ibarra A, et al.
Phys Chem Chem Phys. 2020 Apr 15;22(15):7747-7758. doi: 10.1039/d0cp00165a.
Phys Chem Chem Phys. 2020.
PMID: 32236260
Item in Clipboard
Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics.
Parise A, Alvarez-Ibarra A, Wu X, Zhao X, Pilmé J, Lande A.
Parise A, et al. Among authors: alvarez ibarra a.
J Phys Chem Lett. 2018 Feb 15;9(4):844-850. doi: 10.1021/acs.jpclett.7b03379. Epub 2018 Feb 6.
J Phys Chem Lett. 2018.
PMID: 29384381
Item in Clipboard
Asymptotic Expansion for Electrostatic Embedding Integrals in QM/MM Calculations.
Alvarez-Ibarra A, Köster AM, Zhang R, Salahub DR.
Alvarez-Ibarra A, et al.
J Chem Theory Comput. 2012 Nov 13;8(11):4232-8. doi: 10.1021/ct300609z. Epub 2012 Sep 13.
J Chem Theory Comput. 2012.
PMID: 26605586
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