Publications since 2005 of people currently working at ICCOM Pisa

Found 9 results

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2010

Cappelli C, Monti S, Scalmani G, Barone V. On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2010;6:1660–1669. Abstract

2011

Cappelli C, Biczysko M. Time-independent approach to vibrational spectroscopies. Computational strategies for spectroscopy. Wiley. 2011:309\{$\backslash$textendash\}360.

2012

Barone V, Baiardi A, Biczysko M, Bloino J, Cappelli C, Lipparini F. Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.; 2012 p. 12404–22. Available from: http://www.ncbi.nlm.nih.gov/pubmed/22772710 Abstract

Biczysko M, Bloino J, Brancato G, Cacelli I, Cappelli C, Ferretti A, Lami A, Monti S, Pedone A, Prampolini G, et al. 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

2013

Carnimeo I, Puzzarini C, Tasinato N, Stoppa P, Charmet AP, Biczysko M, Cappelli C, Barone V. Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds. The Journal of Chemical Physics. 2013;139:74310.

Avila F, Barone V, Cappelli C, Santoro F, Avila F. Duschinsky, Herzberg-Teller, and multiple electronic resonance interferential effects in resonance raman spectra and excitation profiles. The case of pyrene. Journal of Chemical Theory and Computation [Internet]. 2013;9:3597–3611. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84882414560&partnerID=40&md5=a98f7d056e63cb58d8a6db52ca53811b

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

Prampolini G, Bellina F, Biczysko M, Cappelli C, Carta L, Lessi M, Pucci A, Ruggeri G, Barone V. Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based π-Conjugated Chromophores. Chemistry-A European Journal. 2013;19:1996 – 2004. Abstract

2014

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