Publications since 2005 of people currently working at ICCOM Pisa
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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
. 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 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.
. 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.
. Anharmonicity effects in the vibrational CD spectra of propylene oxide. Journal of Physical Chemistry Letters [Internet]. 2013;4:3424–3428. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84886082542&partnerID=40&md5=a1169d3bc454865e26d04ac849dce49a
. Characterization of the elusive conformers of glycine from state-of-the-art structural, thermodynamic, and spectroscopic computations: theory complements experiment. Journal of Chemical Theory and Computation. 2013;9:1533\{$\backslash$textendash\}1547.
. Circular dichroism and optical rotation of lactamide and 2-aminopropanol in aqueous solution. Journal of Physical Chemistry B [Internet]. 2013;117:5136–5147. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84877040847&partnerID=40&md5=6d832a1590b85fa2e828a134afd5055c
. Development of a virtual spectrometer for chiroptical spectroscopies: The case of nicotine. Chirality [Internet]. 2013;25:701–708. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84886640074&partnerID=40&md5=d11b16f34d813a1044991e73f88fe42e
. Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (vol 126, pg 084509, 2007). JOURNAL OF CHEMICAL PHYSICS. 2007;126.
. 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
. First principle simulation of vibrationally resolved A2 B1 ← over(X, ̃)2 A1 electronic transition of phenyl radical. Chemical Physics Letters [Internet]. 2009;471:143–147. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-61649088867&partnerID=40&md5=d7f6e3005ac9c3e9e5a7254ae7cd2564
. Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach. Physical chemistry chemical physics . 2011;13:2160–2166. Abstract
. 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 fully automated implementation of VPT2 Infrared intensities. Chemical Physics Letters [Internet]. 2010;496:157–161. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-77955552170&partnerID=40&md5=a7ad374520e906b9cd52cd6867ea8db0
. Fully< i> ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case. Journal of Molecular Structure. 2012;1009:74\{$\backslash$textendash\}82.
. Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems.; 2009 p. 540–554. Available from: http://pubs.acs.org/doi/abs/10.1021/ct8004744 http://www.scopus.com/inward/record.url?eid=2-s2.0-65249116973&partnerID=40&md5=1fdcf37d8ccba0b2dc07d29aed9c1363
. General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra. Journal of Chemical Theory and Computation [Internet]. 2010;6:1256–1274. Available from: http://dx.doi.org/10.1021/ct9006772 Abstract
. General perturbative approach for spectroscopy, thermodynamics, and kinetics: methodological background and benchmark Studies. Journal of Chemical Theory and Computation. 2012;8:1015\{$\backslash$textendash\}1036.
. General time dependent approach to vibronic spectroscopy including franck-condon, herzberg-teller, and duschinsky effects. Journal of Chemical Theory and Computation [Internet]. 2013;9:4097–4115. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84884184152&partnerID=40&md5=75923d932bf315d52fa61ada7dc6f2c2
. 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
. Glycine conformers: a never-ending story?. Physical Chemistry Chemical Physics. 2013;15:1358\{$\backslash$textendash\}1363.
. Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: analytic second derivatives and benchmark studies. Journal of Chemical Theory and Computation. 2010;6:2115\{$\backslash$textendash\}2125.