Publications since 2005 of people currently working at ICCOM Pisa
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. Vapochromic Behaviour of Polycarbonate Films Doped with a Luminescent Molecular Rotor. Polymer for Advanced Technologies. 2015.
. Computational investigation on the spectroscopic properties of thiophene based europium beta-diketonate complexes. Journal of Chemical Theory and Computation [Internet]. 2014;10:767–777. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84894129070&partnerID=40&md5=0ab6e28cac212c39f320ff5a8266c347 Abstract
. Evidences of long lived cages in functionalized polymers: Effects on chromophore dynamic and spectroscopic properties. Chemical Physics Letters. 2014;601:134–138. Abstract
. Proton and electron transfer mechanisms in the formation of neutral and charged quinhydrone-like complexes: A multilayered computational study. Journal of Chemical Theory and Computation. 2014;10:4883–4895. 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
. Unraveling the interplay of different contributions to the stability of the quinhydrone dimer. RSC Advances. 2014;4:876–885. Abstract
. 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
. 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
. 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
. 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
. 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
. Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach. Journal of Physical Chemistry B [Internet]. 2014;118:4976–4981. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84900323709&partnerID=40&md5=020d3811f159726f9c2456bf2c6f34f5 Abstract
. Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: The case of alizarin and alizarin-Mg(ii)/Al(iii) complexes. Physical Chemistry Chemical Physics [Internet]. 2014;16:2897–2911. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84892772995&partnerID=40&md5=7f8d5c65bb7417791ad8be390b3dd83a
. Fully anharmonic IR and Raman spectra of medium-size molecular systems: Accuracy and interpretation. Physical Chemistry Chemical Physics [Internet]. 2014;16:1759–1787. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84891784492&partnerID=40&md5=9722d479de46b50e667bf5ffb7b180cb
. A general time-dependent route to Resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects. Journal of Chemical Physics [Internet]. 2014;141. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84907494662&partnerID=40&md5=f8c09effd8cb4e8efc5996eba9cfcc9e
. Molecular structure and spectroscopic signatures of acrolein: Theory meets experiment. Journal of Physical Chemistry A [Internet]. 2014;118:6648–6656. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84906492515&partnerID=40&md5=d7b618d0a5c87cf48d6a4bced1e708ee Abstract
. A multifrequency virtual spectrometer for complex bio-organic systems: Vibronic and environmental effects on the UV/Vis spectrum of chlorophylla. ChemPhysChem [Internet]. 2014;15:3355–3364. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84906720910&partnerID=40&md5=1c81d767db35dc2a8e1dbe19510d2e11 http://www.scopus.com/inward/record.url?eid=2-s2.0-84907985505&partnerID=40&md5=b39402235a8640c4722a4dd29530f08c
. New developments of a multifrequency virtual spectrometer: Stereo-electronic, dynamical, and environmental effects on chiroptical spectra. Chirality [Internet]. 2014;26:588–600. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84906940521&partnerID=40&md5=094efb3185ca3948ae54fb11cbbb4c23
. Reprint of "Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases". Computational and Theoretical Chemistry [Internet]. 2014;1040-1041:144–157. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84898984178&partnerID=40&md5=33e1633ac0232c89a18260cc0070ec92 http://www.scopus.com/inward/record.url?eid=2-s2.0-84903819467&partnerID=40&md5=bcd63afb35e3ec7322e889bc7c319ec5 Abstract
. A robust and effective time-independent route to the calculation of resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects. Journal of Chemical Theory and Computation [Internet]. 2014;10:346–363. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84892578526&partnerID=40&md5=de34eab90b232eca3aba4595703f005d
. Stereoelectronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: A feasible anharmonic protocol. Journal of Chemical Theory and Computation [Internet]. 2014;10:2456–2464. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84902187898&partnerID=40&md5=dd3daa9c7e726f3e0cd031348c82459b
. Synthesis and optical properties of imidazole-based fluorophores having high quantum yields. ChemPlusChem [Internet]. 2014;79:366–370. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84896369133&partnerID=40&md5=1cf6550b693ea713687b63fb3e7265da
. 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
. Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based π-Conjugated Chromophores. Chemistry-A European Journal. 2013;19:1996 – 2004. Abstract
. Conformational effects on the magnetic properties of an organic diradical: A computational study. Journal of Chemical Theory and Computation. 2013;9:1958–1963. Abstract