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CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine.
Montero-Cabrera LA, Röhrig U, Padrón-Garcia JA, Crespo-Otero R, Montero-Alejo AL, Garcia de la Vega JM, Chergui M, Rothlisberger U. Montero-Cabrera LA, et al. Among authors: chergui m. J Chem Phys. 2007 Oct 14;127(14):145102. doi: 10.1063/1.2761869. J Chem Phys. 2007. PMID: 17935446
Simulations of X-ray absorption spectra: the effect of the solvent.
Penfold TJ, Curchod BF, Tavernelli I, Abela R, Rothlisberger U, Chergui M. Penfold TJ, et al. Among authors: chergui m. Phys Chem Chem Phys. 2012 Jul 14;14(26):9444-50. doi: 10.1039/c2cp24080g. Epub 2012 May 29. Phys Chem Chem Phys. 2012. PMID: 22644432
X-ray absorption spectroscopy of ground and excited rhenium-carbonyl-diimine complexes: evidence for a two-center electron transfer.
El Nahhas A, van der Veen RM, Penfold TJ, Pham VT, Lima FA, Abela R, Blanco-Rodriguez AM, Záliš S, Vlček A, Tavernelli I, Rothlisberger U, Milne CJ, Chergui M. El Nahhas A, et al. Among authors: chergui m. J Phys Chem A. 2013 Jan 17;117(2):361-9. doi: 10.1021/jp3106502. Epub 2013 Jan 4. J Phys Chem A. 2013. PMID: 23249289
A wavelet analysis for the X-ray absorption spectra of molecules.
Penfold TJ, Tavernelli I, Milne CJ, Reinhard M, El Nahhas A, Abela R, Rothlisberger U, Chergui M. Penfold TJ, et al. Among authors: chergui m. J Chem Phys. 2013 Jan 7;138(1):014104. doi: 10.1063/1.4772766. J Chem Phys. 2013. PMID: 23298025
Solvent-induced luminescence quenching: static and time-resolved X-ray absorption spectroscopy of a copper(I) phenanthroline complex.
Penfold TJ, Karlsson S, Capano G, Lima FA, Rittmann J, Reinhard M, Rittmann-Frank MH, Braem O, Baranoff E, Abela R, Tavernelli I, Rothlisberger U, Milne CJ, Chergui M. Penfold TJ, et al. Among authors: chergui m. J Phys Chem A. 2013 Jun 6;117(22):4591-601. doi: 10.1021/jp403751m. Epub 2013 May 24. J Phys Chem A. 2013. PMID: 23617226
207 results