Publications since 2005 of people currently working at ICCOM Pisa
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
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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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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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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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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
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Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations. Physical Chemistry Chemical Physics. 2011;13:16689–97. Abstract
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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
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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
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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
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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
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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.
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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.
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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
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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
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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
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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
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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.
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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.
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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
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Adsorption and Diffusion of Fe on a Titania Ultrathin Film. JOURNAL OF PHYSICAL CHEMISTRY A. 2009;113:14860–14866.
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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
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Adsorption-Induced Restructuring and Early Stages of Carbon-Nanotube Growth on Ni Nanoparticles. CHEMISTRY-A EUROPEAN JOURNAL. 2013;19:406–413.
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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
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