Publications since 2005 of people currently working at ICCOM Pisa

Found 27 results

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2015

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

Prampolini G, Cacelli I, Ferretti A. Intermolecular interactions in eumelanins: a computational bottom-up approach. I. small building blocks. RSC Advances. 2015;5:38513–38526. Abstract

Cacelli I, Ferretti A, Prampolini G. Perturbative Multireference Configuration Interaction (CI-MRPT2) Calculations in a Focused Dynamical Approach: A Computational Study of Solvatochromism in Pyrimidine. Journal of Physical Chemistry A. 2015. Abstract

2014

Barone V, Cacelli I, Ferretti A, Prampolini G, Villani G. Proton and electron transfer mechanisms in the formation of neutral and charged quinhydrone-like complexes: A multilayered computational study. Journal of Chemical Theory and Computation. 2014;10:4883–4895. Abstract

Barone V, Cacelli I, Crescenzi O, D'Ischia M, Ferretti A, Prampolini G, Villani G. Unraveling the interplay of different contributions to the stability of the quinhydrone dimer. RSC Advances. 2014;4:876–885. Abstract

Barone V, Cacelli I, Ferretti A, Visciarelli M. Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach. Journal of Physical Chemistry B [Internet]. 2014;118:4976–4981. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84900323709&partnerID=40&md5=020d3811f159726f9c2456bf2c6f34f5 Abstract

2013

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

Barone V, Boilleau C, Cacelli I, Ferretti A, Monti S, Prampolini G. Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study. Journal of Chemical Theory and Computation. 2013;9:300–307. Abstract

Barone V, Cacelli I, Ferretti A, Visciarelli M. Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach. Physical Chemistry Chemical Physics [Internet]. 2013;15:11409–11419. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84881096425&partnerID=40&md5=668d171db8b97013affa6b153ea82f6d Abstract

2012

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

Barone V, Ferretti A, Pino I. Absorption spectra of natural pigments as sensitizers in solar cells by TD-DFT and MRPT2: Protonated cyanidin. Physical Chemistry Chemical Physics [Internet]. 2012;14:16130–16137. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84869478393&partnerID=40&md5=d92e60645e0b78b32b06837ec5d8b37b Abstract

Barone V, Cacelli I, Ferretti A, Visciarelli M. Theoretical study of a molecular junction with asymmetric current/voltage characteristics. Chemical Physics Letters [Internet]. 2012;549:1–5. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-84866670771&partnerID=40&md5=e6571ec2c2588acefb201f37bec4ceff Abstract

2011

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

Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets. Journal of Chemical Theory and Computation. 2011;7:699–706. Abstract

Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study. The Journal of Physical Chemistry C. 2011;115:4145. Abstract

Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach. Physical chemistry chemical physics . 2011;13:4709–4714. Abstract

2010

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

Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized silicon (111) surfaces. Physical chemistry chemical physics . 2010;12:4201–4209. Abstract

Monti S, Cacelli I, Ferretti A, Prampolini G, Barone V. Simulating DNA Hybridization on an Amine-Functionalized Silicon Substrate. The Journal of Physical Chemistry B. 2010;114:8341–8349. Abstract

2009

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

Barone V, Cacelli I, Cimino P, Ferretti A, Monti S, Prampolini G. Magnetic Interactions in Phenyl-Bridged Nitroxide Diradicals: Conformational Effects by Multireference and Broken Symmetry DFT Approaches. The journal of physical chemistry A. 2009;113:15150–15155. Abstract

Barone V, Cacelli I, Ferretti A, Prampolini G. Modified virtual orbitals for CI calculations of energy splitting in organic diradicals. Physical chemistry chemical physics. 2009;11:3854–3860. Abstract

Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G. Sensors for DNA detection: theoretical investigation of the conformational properties of immobilized single-strand DNA. Physical chemistry chemical physics. 2009;11:10644–10656. Abstract

Barone V, Cacelli I, Ferretti A. Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges. Journal of Chemical Physics [Internet]. 2009;130. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-62249160767&partnerID=40&md5=35dbf0cbf21a84f61bee7fc5097f5ff2 Abstract

2008

Barone V, Cacelli I, Ferretti A, Girlanda M. Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals. Journal of Chemical Physics [Internet]. 2008;128. Available from: http://www.scopus.com/inward/record.url?eid=2-s2.0-43149094216&partnerID=40&md5=c131cd908da69353f43fbdc61c4af06a Abstract