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152 results
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Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation.
Tanzi L, Ramondo F, Guidoni L. Tanzi L, et al. Among authors: guidoni l. J Phys Chem A. 2012 Oct 18;116(41):10160-71. doi: 10.1021/jp3045059. Epub 2012 Oct 3. J Phys Chem A. 2012. PMID: 23004913
Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore.
Röhrig UF, Guidoni L, Rothlisberger U. Röhrig UF, et al. Among authors: guidoni l. Chemphyschem. 2005 Sep 5;6(9):1836-47. doi: 10.1002/cphc.200500066. Chemphyschem. 2005. PMID: 16110519
Protonation of the chromophore in the photoactive yellow protein.
Leenders EJ, Guidoni L, Röthlisberger U, Vreede J, Bolhuis PG, Meijer EJ. Leenders EJ, et al. Among authors: guidoni l. J Phys Chem B. 2007 Apr 12;111(14):3765-73. doi: 10.1021/jp067158b. Epub 2007 Mar 22. J Phys Chem B. 2007. PMID: 17388542
Overcoming the inadequacy of X-ray powder diffraction in reliable hydrogen location with the aid of first principles calculations: crystal structure determination of orotaldehyde monohydrate.
Guidoni L, Gontrani L, Bencivenni L, Sadun C, Ballirano P. Guidoni L, et al. J Phys Chem A. 2009 Jan 8;113(1):353-9. doi: 10.1021/jp809076t. J Phys Chem A. 2009. PMID: 19086793
Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study.
González EM, Guidoni L, Molteni C. González EM, et al. Among authors: guidoni l. Phys Chem Chem Phys. 2009 Jun 14;11(22):4556-63. doi: 10.1039/b902615k. Epub 2009 May 5. Phys Chem Chem Phys. 2009. PMID: 19475175
Hydration properties of the bromide aqua ion: the interplay of first principle and classical molecular dynamics, and X-ray absorption spectroscopy.
D'Angelo P, Migliorati V, Guidoni L. D'Angelo P, et al. Among authors: guidoni l. Inorg Chem. 2010 May 3;49(9):4224-31. doi: 10.1021/ic9025574. Inorg Chem. 2010. PMID: 20384288
Hydration structure of the quaternary ammonium cations.
Babiaczyk WI, Bonella S, Guidoni L, Ciccotti G. Babiaczyk WI, et al. Among authors: guidoni l. J Phys Chem B. 2010 Nov 25;114(46):15018-28. doi: 10.1021/jp106282w. Epub 2010 Oct 28. J Phys Chem B. 2010. PMID: 21028872
Protonation states in a cobalt-oxide catalyst for water oxidation: fine comparison of ab initio molecular dynamics and X-ray absorption spectroscopy results.
Mattioli G, Risch M, Amore Bonapasta A, Dau H, Guidoni L. Mattioli G, et al. Among authors: guidoni l. Phys Chem Chem Phys. 2011 Sep 14;13(34):15437-41. doi: 10.1039/c1cp21776c. Epub 2011 Aug 1. Phys Chem Chem Phys. 2011. PMID: 21808773
Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin.
Bovi D, Mezzetti A, Vuilleumier R, Gaigeot MP, Chazallon B, Spezia R, Guidoni L. Bovi D, et al. Among authors: guidoni l. Phys Chem Chem Phys. 2011 Dec 21;13(47):20954-64. doi: 10.1039/c1cp21985e. Epub 2011 Sep 23. Phys Chem Chem Phys. 2011. PMID: 21946923
Quantum Monte Carlo study of the Retinal Minimal Model C5H6NH2+.
Coccia E, Guidoni L. Coccia E, et al. Among authors: guidoni l. J Comput Chem. 2012 Nov 5;33(29):2332-9. doi: 10.1002/jcc.23071. Epub 2012 Jul 17. J Comput Chem. 2012. PMID: 22806608
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