Publications since 2005 of people currently working at ICCOM Pisa

Found 25 results

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A

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

D

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

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

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

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

J

Barone V, Cacelli I, De Mitri N, Licari D, Monti S, Prampolini G. JOYCE and ULYSSES: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data. Physical chemistry chemical physics : PCCP. 2013;15:3736–3751. Abstract

L

Cacelli I, De Gaetani L, Prampolini G, Tani A. {Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with ab initio derived force fields.}. J. Phys. Chem. B. 2007;111:2130–7. Abstract

M

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

O

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

P

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

Cacelli I, Prampolini G. {Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations}. J. Chem. Theor. Comput. 2007;3:1803–1817. 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

S

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

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

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

Prampolini G, Yu P, Pizzanelli S, Cacelli I, Yang F, Zhao J, Wang J. Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy. Journal of Physical Chemistry B. 2014;118:14899–14912. Abstract

Amovilli C, Cacelli I, Cinacchi G, Gaetani L, Prampolini G, Tani A. {Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations}. Theor. Chem. Acc. 2007;117:885–901.

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