Milani A - Search Results

1

Combining Static and Dynamical Approaches for Infrared Spectra Calculations of Gas Phase Molecules and Clusters.

Galimberti DR, Milani A, Tommasini M, Castiglioni C, Gaigeot MP. Galimberti DR, et al. Among authors: milani a. J Chem Theory Comput. 2017 Aug 8;13(8):3802-3813. doi: 10.1021/acs.jctc.7b00471. Epub 2017 Jul 11. J Chem Theory Comput. 2017. PMID: 28654750

2

Intramolecular vibrational force fields for linear carbon chains through an adaptative linear scaling scheme.

Tommasini M, Fazzi D, Milani A, Del Zoppo M, Castiglioni C, Zerbi G. Tommasini M, et al. Among authors: milani a. J Phys Chem A. 2007 Nov 15;111(45):11645-51. doi: 10.1021/jp0757006. Epub 2007 Oct 17. J Phys Chem A. 2007. PMID: 17941620

3

The effect of intermolecular dipole-dipole interaction on Raman spectra of polyconjugated molecules: density functional theory simulations and mathematical models.

Milani A, Del Zoppo M, Tommasini M, Zerbi G. Milani A, et al. J Phys Chem B. 2008 Feb 14;112(6):1619-25. doi: 10.1021/jp075763o. Epub 2008 Jan 25. J Phys Chem B. 2008. PMID: 18217744

4

Carbynes phonons: a tight binding force field.

Milani A, Tommasini M, Zerbi G. Milani A, et al. J Chem Phys. 2008 Feb 14;128(6):064501. doi: 10.1063/1.2831507. J Chem Phys. 2008. PMID: 18282050

5

Modeling of molecular charge distribution on the basis of experimental infrared intensities and first-principles calculations: the case of CH bonds.

Milani A, Castiglioni C. Milani A, et al. J Phys Chem A. 2010 Jan 14;114(1):624-32. doi: 10.1021/jp908146d. J Phys Chem A. 2010. PMID: 19888738

6

FT-IR spectroscopy and DFT calculations on fluorinated macromer diols: IR intensity and association properties.

Radice S, Di Dedda E, Tonelli C, Della Pergola R, Milani A, Castiglioni C. Radice S, et al. Among authors: milani a. J Phys Chem B. 2010 May 20;114(19):6332-6. doi: 10.1021/jp101840f. J Phys Chem B. 2010. PMID: 20426441

7

Ab initio calculation of the crystalline structure and IR spectrum of polymers: nylon 6 polymorphs.

Quarti C, Milani A, Civalleri B, Orlando R, Castiglioni C. Quarti C, et al. Among authors: milani a. J Phys Chem B. 2012 Jul 19;116(28):8299-311. doi: 10.1021/jp303715v. Epub 2012 Jul 5. J Phys Chem B. 2012. PMID: 22697809

8

Ab initio calculation of the IR spectrum of PTFE: helical symmetry and defects.

Quarti C, Milani A, Castiglioni C. Quarti C, et al. Among authors: milani a. J Phys Chem B. 2013 Jan 17;117(2):706-18. doi: 10.1021/jp3102145. Epub 2013 Jan 2. J Phys Chem B. 2013. PMID: 23244728

9

Charge mobility in molecules: charge fluxes from second derivatives of the molecular dipole.

Galimberti D, Milani A, Castiglioni C. Galimberti D, et al. Among authors: milani a. J Chem Phys. 2013 Apr 28;138(16):164115. doi: 10.1063/1.4802009. J Chem Phys. 2013. PMID: 23635119

10

Infrared intensities and charge mobility in hydrogen bonded complexes.

Galimberti D, Milani A, Castiglioni C. Galimberti D, et al. Among authors: milani a. J Chem Phys. 2013 Aug 21;139(7):074304. doi: 10.1063/1.4818416. J Chem Phys. 2013. PMID: 23968089

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