Publications since 2005 of people currently working at ICCOM Pisa

Found 52 results

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A

De Mitri N, Monti S, Prampolini G, Barone V. Absorption and emission spectra of a flexible dye in solution: A computational time-dependent approach. Journal of Chemical Theory and Computation. 2013;9:4507–4516. Abstract

Pedone A, Prampolini G, Monti S, Barone V. Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations. Physical Chemistry Chemical Physics. 2011;13:16689–97. Abstract

Pedone A, Bloino J, Monti S, Prampolini G, Barone V. 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

Barone V, Cacelli I, Ferretti A, Prampolini G. Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation. Journal of Chemical Physics. 2009;131:224103. Abstract

{De Gaetani} L, Prampolini G, Tani A. {Anomalous diffusion and cage effects in the isotropic phase of a liquid crystal.}. J. Phys. Chem. B. 2007;111:7473–7. Abstract

Cifelli M, {De Gaetani} L, Prampolini G, Tani A. {Atomistic computer simulation and experimental study on the dynamics of the n-cyanobiphenyls mesogenic series.}. J. Phys. Chem. B. 2008;112:9777–9786. Abstract

Cacelli I, Prampolini G, Tani A. Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations. Journal of Physical Chemistry B [Internet]. 2005;109:3531–3538. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-14844357243&partnerID=40&md5=0d86f186b8c578479984b6a800ccb5fe Abstract

Cacelli I, Cimoli A, Livotto PR, Prampolini G. An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case study. Journal of Computational Chemistry. 2012;33:1055–67. Abstract

B

Cacelli I, Ferretti A, Prampolini G, Barone V. BALOO: a Fast and Versatile Code for Accurate Multi-Reference Variational/Perturbative Calculations. Journal Chemical Theory and Computation. 2015:2024–2035. Abstract

Domenici V, Veracini CA, Fodor-Csorba K, Prampolini G, Cacelli I, Lebar A, Zalar B. {Banana-shaped molecules peculiarly oriented in a magnetic field: (2)H NMR spectroscopy and quantum mechanical calculations.}. Chemphyschem. 2007;8:2321–30. Abstract

C

Cacelli I, Cimoli A, De Gaetani L, Prampolini G, Tani A. Chemical Detail Force Fields for Mesogenic Molecules. Journal of Chemical Theory and Computation. 2009;5:1865–1876. Abstract

Monti S, Cacelli I, Ferretti A, Prampolini G, Barone V. Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing. Physical chemistry chemical physics. 2011;13:12478–12487. Abstract

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

Prampolini G, Carbonaro L, Feng G, Evangelisti L, Caminati W, Cacelli I. Computational screening of weak hydrogen bond networks: Predicting stable structures for difluoromethane oligomers. Journal of Chemical Theory and Computation. 2014;10:2204–2211. Abstract

Barone V, Boilleau C, Cacelli I, Ferretti A, Prampolini G. Conformational effects on the magnetic properties of an organic diradical: A computational study. Journal of Chemical Theory and Computation. 2013;9:1958–1963. Abstract

D

Cinacchi G, Prampolini G. Density functional theory study of the conformational space of phenyl benzoate, a common fragment in many mesogenic molecules. Journal of Physical Chemistry A [Internet]. 2005;109:6290–6293. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-23144440527&partnerID=40&md5=0ce1a0103f35d5ef8d8873a2ca94b274 Abstract

Cacelli I, Prampolini G. DFT conformational study of banana-shaped mesogens. Chemical Physics [Internet]. 2005;314:283–290. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-18244377976&partnerID=40&md5=5d67cfa7213f1e77a199209b04772961 Abstract

Monti S, Cacelli I, Ferretti A, Prampolini G, Barone V. DNA hybridization mechanism on silicon nanowires: a molecular dynamics approach. Molecular bioSystems. 2010;6:2230–2240. Abstract

E

Cinacchi G, Prampolini G. {Estimate of Benzene−Triphenylene and Triphenylene−Triphenylene Interactions: A Topic Relevant to Columnar Discotic Liquid Crystals}. J. Phys. Chem. C. 2008;112:9501–9509.

Prampolini G, Monti S, De Mitri N, Barone V. Evidences of long lived cages in functionalized polymers: Effects on chromophore dynamic and spectroscopic properties. Chemical Physics Letters. 2014;601:134–138. Abstract

Hermosilla L, Prampolini G, Calle P, de la Vega J, Brancato G, Barone V. Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution. Journal of Chemical Theory and Computation. 2013;9:1549–9618. Abstract

F

Barone V, Bloino J, Monti S, Pedone A, Prampolini G. Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach. Physical chemistry chemical physics . 2011;13:2160–2166. Abstract

G

Cacelli I, Cimoli A, Prampolini G. Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction Approach. Journal of Chemical Theory and Computation. 2010;6:2536–2546. Abstract

H

Cacelli I, De Gaetani L, Prampolini G, Tani A. {How the Odd-Even Effects on the Inter-Molecular Potentials Propagate to the Order Parameter in the 4-Cyano-4′ n -Alkylbiphenyl Series}. Molecular Crystals and Liquid Crystals. 2007;465:175–186.

I

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