Publications since 2005 of people currently working at ICCOM Pisa

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Improta R, Barone V, Santoro F. Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153.; 2007 p. 405–408. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-33846403719&partnerID=40&md5=646b599ea2ff42aaf5a22c78b5b74a0b

Improta R, Barone V, Santoro F. Accurate steady-state and zero-time fluorescence spectra of large molecules in solution by a first-principle computational method.; 2007 p. 14080–14082. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-38349126786&partnerID=40&md5=3006b79b36a7b0b63f96ac626b0778cd

Rivera-Fuentes P, Alonso-Gómez JL, Petrovic AG, Santoro F, Harada N, Berova N, Diederich F. Amplification of chirality in monodisperse, enantiopure alleno-acetylenic oligomers.; 2010 p. 2247–2250. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-77949396614&partnerID=40&md5=6b60a7de9a06f0814eb0f21467e3db44

Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F. Barrierless photoisomerisation of the "simplest cyanine": joining computational and femtosecond optical spectroscopies to trace the full reaction path.; 2012 p. 13350–64. Available from: http://www.ncbi.nlm.nih.gov/pubmed/22933313 Abstract

Di Donato M, Segado Centellas M, Lapini A, Lima M, Avila F, Santoro F, Cappelli C, Righini R. Combination of transient 2D-IR experiments and ab initio computations sheds light on the formation of the charge-transfer state in photoexcited carbonyl carotenoids.; 2014 p. 9613–30. Available from: http://www.ncbi.nlm.nih.gov/pubmed/25050938 Abstract

Scafato P, Caprioli F, Pisani L, Padula D, Santoro F, Mazzeo G, Abbate S, Lebon F, Longhi G. Combined use of three forms of chiroptical spectroscopies in the study of the absolute configuration and conformational properties of 3-phenylcyclopentanone, 3-phenylcyclohexanone, and 3-phenylcycloheptanone.; 2013 p. 10752–10762. Available from: http://linkinghub.elsevier.com/retrieve/pii/S0040402013015500

Avila F, Santoro F. Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra.; 2012 p. 13549–13563. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84866687363&partnerID=40&md5=757d534a11f34e7a88353b3f8045762c

Santoro F, Lami A, Olivucci M. Complex excited dynamics around a plateau on a retinal-like potential surface: Chaos, multi-exponential decays and quantum/classical differences.; 2007 p. 1061–1072. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-34247619395&partnerID=40&md5=04c72b90e4826b499831020ebbb39252

Santoro F, Barone V. Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra.; 2010 p. 476–486.

Lin N, Santoro F, Zhao X, Toro C, De Boni L, Hernández FE, Rizzo A. Computational challenges in simulating and analyzing experimental linear and nonlinear circular dichroism spectra. R -(+)-1,1′-bis(2-naphthol) as a prototype case.; 2011 p. 811–824. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-79952841391&partnerID=40&md5=7910ae552d61c4f3167627ecac750040

Ferrer FJA, Improta R, Santoro F, Barone V. Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach.; 2011 p. 17007–17012. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-80053241980&partnerID=40&md5=75cdfe16c4bbab92529f3fa9fd08574c

Angeli C, Improta R, Santoro F. On the controversial nature of the 1 1Bu and 2 1Bu states of trans-stilbene: The n -electron valence state perturbation theory approach.; 2009 p. . Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-65549136359&partnerID=40&md5=66b85d071cf58ccd3fee713d4c067bd7

Lin N, Luo Y, Ruud K, Zhao X, Santoro F, Rizzo A. Differences in two-photon and one-photon absorption profiles induced by vibronic coupling: The case of dioxaborine heterocyclic dye.; 2011 p. 3392–3403. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-82955169672&partnerID=40&md5=6242c273afaa43aa198df3ca0c136414

Santoro F, Lami A, Improta R, Barone V. Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution.; 2007 p. 184102. Available from: http://www.ncbi.nlm.nih.gov/pubmed/17508787 Abstract

Lin N, Barone V, Cappelli C, Zhao X, Ruud K, Santoro F. Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect.; 2013 p. 1511–1525. Available from: http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.809490

Padula D, Picconi D, Lami A, Pescitelli G, Santoro F. Electronic circular dichroism in exciton-coupled dimers: Vibronic spectra from a general all-coordinates quantum-dynamical approach.; 2013 p. 3355–3368. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84876877960&partnerID=40&md5=cb5acdc29ab42fd81c61d50273dd54e5

Rivera-Fuentes P, Alonso-Gómez JL, Petrovic AG, Seiler P, Santoro F, Harada N, Berova N, Rzepa HS, Diederich F. Enantiomerically pure alleno-acetylenic macrocycles: Synthesis, solid-state structures, chiroptical properties, and electron localization function analysis.; 2010 p. 9796–9807. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-77955859630&partnerID=40&md5=e4da0a537d97b42b583f75acd74f4a14

Santoro F, Improta R, Lami A, Bloino J, Barone V. Erratum: “Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution” [J. Chem. Phys. 126, 084509 (2007)].; 2007 p. 169903. Available from: http://scitation.aip.org/content/aip/journal/jcp/126/16/10.1063/1.2722259

Cerezo J, Zúñiga J, Requena A, Ferrer FJA, Santoro F. Erratum: Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures.; 2014 p. 3586–3587. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84906228550&partnerID=40&md5=0fe7efb6df9332c21b43bdc4f9a90885

Santoro F, Barone V, Lami A, Improta R. The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study.; 2010 p. 4934–4948. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-77951951282&partnerID=40&md5=58cacf41e0f9720b0b1625c8cbffafb2

Avila F, Santoro F, Improta R. The excited state behavior of cytosine in the gas phase: A TD-DFT study.; 2014 p. 186–194. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84903907131&partnerID=40&md5=d20fdc1a3f37a3d0d13e451f1f28ec40

Santoro F, Barone V, Benzi C, Improta R. Excited state properties of sizable molecules in solution: From structure to reactivity.; 2007 p. 1073–1084. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-34247564646&partnerID=40&md5=88732cae510358b1657ab8dbcb7f0e59

Improta R, Santoro F. Excited-state behavior of trans and cis isomers of stilbene and stiff stilbene: A TD-DFT study.; 2005 p. 10058–10067. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-28244489373&partnerID=40&md5=3a7150db12e0517da9cf6d3c91b99d42

Dietl C, Papastathopoulos E, Niklaus P, Improta R, Santoro F, Gerber G. Femtosecond photoelectron spectroscopy of trans-stilbene above the reaction barrier.; 2005 p. 201–211. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-13844275937&partnerID=40&md5=771dd49ec5d7c6a0253d85a12d436802

Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F. Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation.; 2006 p. . Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-33746848473&partnerID=40&md5=a916bb1bb9bfe19bb6a65e60dede1749