Publications since 2005 of people currently working at ICCOM Pisa
Evidences of long lived cages in functionalized polymers: Effects on chromophore dynamic and spectroscopic properties. Chemical Physics Letters. 2014;601:134–138. Abstract
.
Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle. Physical Chemistry Chemical Physics. 2014;16:16573–16587. Abstract
.
A computational study of the adsorption and reactive dynamics of diglycine on Cu(110). Journal of Physical Chemistry C [Internet]. 2014;118:3610–3619. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84894526969&partnerID=40&md5=b356531886e1ebcbe945c9786960a61c Abstract
.
Cysteine on TiO2(110): A theoretical study by reactive dynamics and photoemission spectra simulation. Langmuir [Internet]. 2014;30:8819–8828. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84905015438&partnerID=40&md5=9e1ce5211dc229febe54673c6b9abb7d Abstract
.
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: Nucleobases and their dimers. Physical Chemistry Chemical Physics [Internet]. 2014;16:10112–10128. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84899882169&partnerID=40&md5=24b97b5520310f654af75e950e2b8f9b Abstract
.
Absorption and emission spectra of a flexible dye in solution: A computational time-dependent approach. Journal of Chemical Theory and Computation. 2013;9:4507–4516. Abstract
.
JOYCE and ULYSSES: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data. Physical chemistry chemical physics : PCCP. 2013;15:3736–3751. Abstract
.
Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study. Journal of Chemical Theory and Computation. 2013;9:300–307. Abstract
.
Conformational analysis of Gly-Ala-NHMe in D2O and DMSO solutions: A two-dimensional infrared spectroscopy study. Journal of Physical Chemistry B [Internet]. 2013;117:14226–14237. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84888582440&partnerID=40&md5=8321e87941549b3d687e98cd83ee1348 Abstract
.
The effects of ferulic acid on $\beta$-amyloid fibrillar structures investigated through experimental and computational techniques. Biochimica et Biophysica Acta - General Subjects [Internet]. 2013;1830:2924–2937. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84873723882&partnerID=40&md5=b05a4b8de003e4f09179ad54d83ce75c Abstract
.
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field. Physical Chemistry Chemical Physics [Internet]. 2013;15:15062–15077. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84882985762&partnerID=40&md5=09faa00b89fff92beac4b2766329e167 Abstract
.
Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution. Physical Chemistry Chemical Physics [Internet]. 2013;15:244–254. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84870944796&partnerID=40&md5=927f14dd6fa26154dcedb80dddb39359 Abstract
.
Interaction of collagen with chlorosulphonated paraffin tanning agents: Fourier transform infrared spectroscopic analysis and molecular dynamics simulations. Physical Chemistry Chemical Physics [Internet]. 2013;15:14736–14747. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84882338954&partnerID=40&md5=9642f3c96b650d0615f60ca4ff6e315d Abstract
.
Reactive dynamics simulation of monolayer and multilayer adsorption of glycine on Cu(110). Journal of Physical Chemistry C [Internet]. 2013;117:5221–5228. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84875197663&partnerID=40&md5=fc85e16f773da0abd32dc9f4a31c1b3d Abstract
.
Theoretical simulations of structure and X-ray photoelectron spectra of glycine and diglycine adsorbed on Cu(110). Langmuir [Internet]. 2013;29:10194–10204. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84881559507&partnerID=40&md5=f4e457574393171382da5d43f63f8486 Abstract
.
Exploration of the conformational and reactive dynamics of glycine and diglycine on TiO 2: Computational investigations in the gas phase and in solution. Journal of Physical Chemistry C [Internet]. 2012;116:5141–5150. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84863249254&partnerID=40&md5=f9a65442067d4ade971d5007794b9782 Abstract
.
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case. Theoretical Chemistry Accounts. 2012;131:1201:1-19. Abstract
Journey toward the surface: How glycine adsorbs on Titania in water solution. Journal of Physical Chemistry C [Internet]. 2012;116:18318–18326. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84865772639&partnerID=40&md5=2632a5e53ceeeacb0f86ae1ec3ad1d6b Abstract
.
Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations. Physical Chemistry Chemical Physics. 2011;13:16689–97. Abstract
.
Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing. Physical chemistry chemical physics. 2011;13:12478–12487. Abstract
.
Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach. Physical chemistry chemical physics . 2011;13:2160–2166. Abstract
.
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets. Journal of Chemical Theory and Computation. 2011;7:699–706. Abstract
.
Interactions of Nucleotide Bases with Decorated Si Surfaces from Molecular Dynamics Simulations. The Journal of Physical Chemistry C. 2011;115:9146–9156. Abstract
.
Molecular Dynamics Simulations of the Self-Assembly of Tetraphenylporphyrin-Based Mono layers and Bilayers at a Silver Interface. The Journal of Physical Chemistry C. 2011;115:18434–18444. Abstract
.
Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study. The Journal of Physical Chemistry C. 2011;115:4145. Abstract
.