Publications since 2005 of people currently working at ICCOM Pisa
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. 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
. 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
. 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
. 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
. 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
. Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based π-Conjugated Chromophores. Chemistry-A European Journal. 2013;19:1996 – 2004. Abstract
. 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.
. 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.
. Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds. The Journal of Chemical Physics. 2013;139:74310.
. 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.
. Glycine conformers: a never-ending story?. Physical Chemistry Chemical Physics. 2013;15:1358\{$\backslash$textendash\}1363.
. Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems. The Journal of chemical physics. 2013;138:184113.
. An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane. Journal of Chemical Physics [Internet]. 2013;139. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84903362215&partnerID=40&md5=42c45e6fb7a9b4cbd6dec9bb9f2551be
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
. 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.
. 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.