Publications since 2005 of people currently working at ICCOM Pisa
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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
. 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
. 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
. 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
. 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
. 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
. Glycine conformers: a never-ending story?. Physical Chemistry Chemical Physics. 2013;15:1358\{$\backslash$textendash\}1363.
. 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
. Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: An integrated computational approach. Molecular Physics [Internet]. 2013;111:1345–1354. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84882455379&partnerID=40&md5=6e04b79f9508a7ce67bc0fb1adbcf255
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.