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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: ramondo f. 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
Molecular structure and benzene ring deformation of three ethynylbenzenes from gas-phase electron diffraction and quantum chemical calculations.
Campanelli AR, Arcadi A, Domenicano A, Ramondo F, Hargittai I. Campanelli AR, et al. Among authors: ramondo f. J Phys Chem A. 2006 Feb 9;110(5):2045-52. doi: 10.1021/jp058174w. J Phys Chem A. 2006. PMID: 16451041
.; Ramondo, F.; Campanelli, A. R.; Portalone, G.; Schultz, G.; Hargittai, I. J. Phys. Chem. 1996, 100, 14625]. Although the equilibrium structures of the three molecules have C2v, D3h, and D2h symmetry, respectively, the corresponding average structures in the gaseo …
.; Ramondo, F.; Campanelli, A. R.; Portalone, G.; Schultz, G.; Hargittai, I. J. Phys. Chem. 1996, 100, 14625]. Although the eq …
Polar effects and structural variation in 4-substituted 1-phenylbicyclo[2.2.2]octane derivatives: a quantum chemical study.
Campanelli AR, Domenicano A, Ramondo F. Campanelli AR, et al. Among authors: ramondo f. J Phys Chem A. 2006 Aug 24;110(33):10122-9. doi: 10.1021/jp0621979. J Phys Chem A. 2006. PMID: 16913687
The rather small deformation of the benzene ring correlates well with traditional measures of long-range polar effects in bicyclo[2.2.2]octane derivatives, such as sigma(F) or sigma(I) values. ...
The rather small deformation of the benzene ring correlates well with traditional measures of long-range polar effects in bicyclo[2.2.2]octa …
Dimerisation of urea in water solution: a quantum mechanical investigation.
Ramondo F, Bencivenni L, Caminiti R, Pieretti A, Gontrani L. Ramondo F, et al. Phys Chem Chem Phys. 2007 Jun 14;9(18):2206-15. doi: 10.1039/b617837e. Epub 2007 Mar 1. Phys Chem Chem Phys. 2007. PMID: 17487317
Molecular structure and benzene ring deformation of three cyanobenzenes from gas-phase electron diffraction and quantum chemical calculations.
Campanelli AR, Domenicano A, Ramondo F, Hargittai I. Campanelli AR, et al. Among authors: ramondo f. J Phys Chem A. 2008 Oct 30;112(43):10998-1008. doi: 10.1021/jp803425h. Epub 2008 Oct 4. J Phys Chem A. 2008. PMID: 18834088
Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study.
Ramondo F, Tanzi L, Campetella M, Gontrani L, Mancini G, Pieretti A, Sadun C. Ramondo F, et al. Phys Chem Chem Phys. 2009 Nov 7;11(41):9431-9. doi: 10.1039/b909388e. Epub 2009 Sep 4. Phys Chem Chem Phys. 2009. PMID: 19830326
Electronic substituent effects in bicyclo[1.1.1]pentane and [n]staffane derivatives: a quantum chemical study based on structural variation.
Campanelli AR, Domenicano A, Piacente G, Ramondo F. Campanelli AR, et al. Among authors: ramondo f. J Phys Chem A. 2010 Apr 22;114(15):5162-70. doi: 10.1021/jp909530u. J Phys Chem A. 2010. PMID: 20356082
Structure of the molten salt methyl ammonium nitrate explored by experiments and theory.
Bodo E, Postorino P, Mangialardo S, Piacente G, Ramondo F, Bosi F, Ballirano P, Caminiti R. Bodo E, et al. Among authors: ramondo f. J Phys Chem B. 2011 Nov 17;115(45):13149-61. doi: 10.1021/jp2070002. Epub 2011 Oct 21. J Phys Chem B. 2011. PMID: 21967635
Glycine in 1-butyl-3-methylimidazolium acetate and trifluoroacetate ionic liquids: effect of fluorination and hydrogen bonding.
Podgoršek A, Macchiagodena M, Ramondo F, Costa Gomes MF, Pádua AA. Podgoršek A, et al. Among authors: ramondo f. Chemphyschem. 2012 May 14;13(7):1753-63. doi: 10.1002/cphc.201100779. Epub 2012 Mar 20. Chemphyschem. 2012. PMID: 22434786
Transmission of electronic substituent effects through a benzene framework: a computational study of 4-substituted biphenyls based on structural variation.
Campanelli AR, Domenicano A, Ramondo F. Campanelli AR, et al. Among authors: ramondo f. J Phys Chem A. 2012 Aug 9;116(31):8209-17. doi: 10.1021/jp303722w. Epub 2012 Jul 26. J Phys Chem A. 2012. PMID: 22784397
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