Publications since 2005 of people currently working at ICCOM Pisa

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Brechin EK, Calucci L, Englert U, Margheriti L, Pampaloni G, Pinzino C, Prescimone A. 1,10-Phenanthroline-5,6-dione complexes of middle transition elements: Mono- and dinuclear derivatives. Inorganica Chimica Acta [Internet]. 2008;361:2375–2384. Available from: http://linkinghub.elsevier.com/retrieve/pii/S0020169307007189 Abstract

Carignani E, Borsacchi S, Marini A, Mennucci B, Geppi M. 13C Chemical Shielding Tensors: A Combined Solid-State NMR and DFT Study of the Role of Small-Amplitude Motions. The Journal of Physical Chemistry C [Internet]. 2011;115:25023–25029. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84857291844&partnerID=40&md5=b2bec23a9e29734c4ee366c246a0c505 http://pubs.acs.org/doi/abs/10.1021/jp2067556

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Barmatov E, Calucci L, Catalano D, Chiezzi L, Veracini CA, Fodor-Csorba K. 2 H-NMR of the Induced Chiral Phases of Acrylate-Metacrylate Liquid Crystalline Copolymers. Molecular Crystals and Liquid Crystals [Internet]. 2005;429:181–191. Available from: http://www.tandfonline.com/doi/abs/10.1080/15421400590930926

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D'Alessio A, Bramanti E, Piperno M, Naccarato G, Vergamini P, Fornaciari G. An 8500-year-old bladder stone from Uzzo Cave (Trapani): Fourier transform-infrared spectroscopy analysis. Archaeometry [Internet]. 2005;47:127–136. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-15844364208&partnerID=40&md5=b29dd04809d52deeb85e72c1bfdc856b Abstract

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Improta R, Barone V, Santoro F. Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153.; 2007 p. 405–408. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-33846403719&partnerID=40&md5=646b599ea2ff42aaf5a22c78b5b74a0b

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

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

Pedone A, Bloino J, Monti S, Prampolini G, Barone V. Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study. Physical chemistry chemical physics . 2010;12:1000–1006. Abstract

Barone V, Ferretti A, Pino I. Absorption spectra of natural pigments as sensitizers in solar cells by TD-DFT and MRPT2: Protonated cyanidin. Physical Chemistry Chemical Physics [Internet]. 2012;14:16130–16137. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84869478393&partnerID=40&md5=d92e60645e0b78b32b06837ec5d8b37b Abstract

Mastrolonardo G, Rumpel C, Forte C, Doerr SH, Certini G. Abundance and composition of free and aggregate-occluded carbohydrates and lignin in two forest soils as affected by wildfires of different severity. Geoderma [Internet]. 2015;245-246:40–51. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84921464755&partnerID=40&md5=8f6f6ac84d96ad57ed8074a0d79eede8 Abstract

Puzzarini C, Biczysko M, Barone V, Largo L, Peña I, Cabezas C, Alonso JL. Accurate characterization of the peptide linkage in the gas phase: A joint quantum-chemical and rotational spectroscopy study of the glycine dipeptide analogue. Journal of Physical Chemistry Letters [Internet]. 2014;5:534–540. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84893873084&partnerID=40&md5=d412e8879f5e7ea5e43491753d118585 Abstract

Puzzarini C, Biczysko M, Barone V. Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD (T) Computations. Journal of Chemical Theory and Computation. 2010;6:828\{$\backslash$textendash\}838.

Puzzarini C, Biczysko M, Barone V, Peña I, Cabezas C, Alonso JL. Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational\{$\backslash$textendash\}microwave investigation of 2-thiouracil as a case study. Physical Chemistry Chemical Physics. 2013;15:16965\{$\backslash$textendash\}16975.

Barone V, Biczysko M, Bloino J, Puzzarini C. Accurate molecular structures and infrared spectra of trans-2,3- dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane. Journal of Chemical Physics [Internet]. 2014;141. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84904693803&partnerID=40&md5=dee6e918f24d8258bb79f2e49ea13883

Biczysko M, Poveda LA, Varandas AJC. Accurate MRCI study of ground-state N2H2 potential energy surface. Chemical Physics Letters [Internet]. 2006;424:46–53. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-33646823969&partnerID=40&md5=e17d004c286f79cc3e4382528f03a6bc Abstract

Puzzarini C, Biczysko M, Bloino J, Barone V. Accurate spectroscopic characterization of oxirane: A valuable route to its identification in titan's atmosphere and the assignment of unidentified infrared bands. Astrophysical Journal [Internet]. 2014;785. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84897980136&partnerID=40&md5=3b1ab1ab3668eec510754f862a9203aa

Puzzarini C, Ali A, Biczysko M, Barone V. Accurate spectroscopic characterization of protonated oxirane: A potential prebiotic species in titan's atmosphere. Astrophysical Journal [Internet]. 2014;792. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84906724981&partnerID=40&md5=c41a491b43ead019e16c8ab9835648f4 Abstract

Improta R, Barone V, Santoro F. Accurate steady-state and zero-time fluorescence spectra of large molecules in solution by a first-principle computational method.; 2007 p. 14080–14082. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-38349126786&partnerID=40&md5=3006b79b36a7b0b63f96ac626b0778cd

Barone V, Biczysko M, Bloino J, Puzzarini C. Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine. Physical Chemistry Chemical Physics. 2013;15:10094\{$\backslash$textendash\}10111.

Barone V, Biczysko M, Bloino J, Egidi F, Puzzarini C. Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical. The Journal of chemical physics. 2013;138:234303.

Barone V, Cacelli I, Ferretti A, Prampolini G. Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation. Journal of Chemical Physics. 2009;131:224103. Abstract

Barcaro G, Fortunelli A. Adsorption and Diffusion of Fe on a Titania Ultrathin Film. JOURNAL OF PHYSICAL CHEMISTRY A. 2009;113:14860–14866.

Friedrichs W, Ohler B, Langel W, Monti S, Köppen S. Adsorption of collagen nanofibrils on rough TiO 2: A molecular dynamics study. Advanced Engineering Materials [Internet]. 2011;13:B334–B342. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-80053945966&partnerID=40&md5=cbaaf37bfb1293cd8b2f153618f59721 Abstract

Wang Y, Barcaro G, Negreiros FR, de Bocarme TV, Moors M, Kruse N, Hou M, Fortunelli A. Adsorption-Induced Restructuring and Early Stages of Carbon-Nanotube Growth on Ni Nanoparticles. CHEMISTRY-A EUROPEAN JOURNAL. 2013;19:406–413.

Dintcheva NT, Arrigo R, Gambarotti C, Carroccio S, Coiai S, Filippone G. Advanced ultra-high molecular weight polyethylene/antioxidant-functionalized carbon nanotubes nanocomposites with improved thermo-oxidative resistance. Journal of Applied Polymer Science. 2015;132(33). Abstract