Publications since 2005 of people currently working at ICCOM Pisa

Found 65 results

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2014

Prampolini G, Monti S, De Mitri N, Barone V. Evidences of long lived cages in functionalized polymers: Effects on chromophore dynamic and spectroscopic properties. Chemical Physics Letters. 2014;601:134–138. Abstract

De Mitri N, Prampolini G, Monti S, Barone V. 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

Monti S, Carravetta V, Li C, A gren H. 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

Li C, Monti S, A gren H, Carravetta V. 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

Fornaro T, Biczysko M, Monti S, Barone V. 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

2013

De Mitri N, Monti S, Prampolini G, Barone V. 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

Barone V, Cacelli I, De Mitri N, Licari D, Monti S, Prampolini G. 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

Barone V, Boilleau C, Cacelli I, Ferretti A, Monti S, Prampolini G. Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study. Journal of Chemical Theory and Computation. 2013;9:300–307. Abstract

Candelaresi M, Ragnoni E, Cappelli C, Corozzi A, Lima M, Monti S, Mennucci B, Nuti F, Papini AM, Foggi P. 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

Sgarbossa A, Monti S, Lenci F, Bramanti E, Bizzarri R, Barone V. 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

Monti S, Corozzi A, Fristrup P, Joshi KL, Shin YK, Oelschlaeger P, Van Duin ACT, Barone V. 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

Niskanen J, Arul Murugan N, Rinkevicius Z, Vahtras O, Li C, Monti S, Carravetta V, A gren H. 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

Monti S, Bramanti E, Porta VD, Onor M, D'Ulivo A, Barone V. 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

Monti S, Li C, Carravetta V. 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

Carravetta V, Monti S, Li C, A gren H. 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

2012

Monti S, Van Duin ACT, Kim S-Y, Barone V. 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

Biczysko M, Bloino J, Brancato G, Cacelli I, Cappelli C, Ferretti A, Lami A, Monti S, Pedone A, Prampolini G, et al. 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

Li C, Monti S, Carravetta V. 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

2011

Pedone A, Prampolini G, Monti S, Barone V. Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations. Physical Chemistry Chemical Physics. 2011;13:16689–97. Abstract

Monti S, Cacelli I, Ferretti A, Prampolini G, Barone V. 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

Barone V, Bloino J, Monti S, Pedone A, Prampolini G. Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach. Physical chemistry chemical physics . 2011;13:2160–2166. Abstract

Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets. Journal of Chemical Theory and Computation. 2011;7:699–706. Abstract

Monti S, Prampolini G, Barone V. Interactions of Nucleotide Bases with Decorated Si Surfaces from Molecular Dynamics Simulations. The Journal of Physical Chemistry C. 2011;115:9146–9156. Abstract

Barone V, Casarin M, Forrer D, Monti S, Prampolini G. 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

Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. 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