Publications since 2005 of people currently working at ICCOM Pisa
BALOO: a Fast and Versatile Code for Accurate Multi-Reference Variational/Perturbative Calculations. Journal Chemical Theory and Computation. 2015:2024–2035. Abstract
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Intermolecular interactions in eumelanins: a computational bottom-up approach. I. small building blocks. RSC Advances. 2015;5:38513–38526. Abstract
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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
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Unraveling the interplay of different contributions to the stability of the quinhydrone dimer. RSC Advances. 2014;4:876–885. Abstract
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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
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Conformational effects on the magnetic properties of an organic diradical: A computational study. Journal of Chemical Theory and Computation. 2013;9:1958–1963. Abstract
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Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study. Journal of Chemical Theory and Computation. 2013;9:300–307. Abstract
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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
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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
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
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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
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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
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An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets. Journal of Chemical Theory and Computation. 2011;7:699–706. Abstract
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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
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Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach. Physical chemistry chemical physics . 2011;13:4709–4714. Abstract
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DNA hybridization mechanism on silicon nanowires: a molecular dynamics approach. Molecular bioSystems. 2010;6:2230–2240. Abstract
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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
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Simulating DNA Hybridization on an Amine-Functionalized Silicon Substrate. The Journal of Physical Chemistry B. 2010;114:8341–8349. Abstract
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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
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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
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Modified virtual orbitals for CI calculations of energy splitting in organic diradicals. Physical chemistry chemical physics. 2009;11:3854–3860. Abstract
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Sensors for DNA detection: theoretical investigation of the conformational properties of immobilized single-strand DNA. Physical chemistry chemical physics. 2009;11:10644–10656. Abstract
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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
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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
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