| 1 |
Perturbative Multireference Configuration Interaction (CI-MRPT2) Calculations in a Focused Dynamical Approach: A Computational Study of Solvatochromism in Pyrimidine
Cacelli I, Ferretti A, Prampolini G
Journal of Physical Chemistry A, 119(21), 5250, 2015 |
| 2 |
Electron Transport Properties of Diarylethene Photoswitches by a Simplified NEGF-DFT Approach
Barone V, Cacelli I, Ferretti A, Visciarelli M
Journal of Physical Chemistry B, 118(18), 4976, 2014 |
| 3 |
Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy
Prampolini G, Yu PY, Pizzanelli S, Cacelli I, Yang F, Zhao JA, Wang JP
Journal of Physical Chemistry B, 118(51), 14899, 2014 |
| 4 |
Theoretical study of a molecular junction with asymmetric current/voltage characteristics
Barone V, Cacelli I, Ferretti A, Visciarelli M
Chemical Physics Letters, 549, 1, 2012 |
| 5 |
Simulating DNA Hybridization on an Amine-Functionalized Silicon Substrate
Monti S, Cacelli I, Ferretti A, Prampolini G, Barone V
Journal of Physical Chemistry B, 114(25), 8341, 2010 |
| 6 |
Magnetic Interactions in Phenyl-Bridged Nitroxide Diradicals: Conformational Effects by Multireference and Broken Symmetry DFT Approaches
Barone V, Cacelli I, Cimino P, Ferretti A, Monti S, Prampolini G
Journal of Physical Chemistry A, 113(52), 15150, 2009 |
| 7 |
Why thiocolchicine does not undergo photochemical isomerization: A theoretical study
Cacelli I, D'Auria M, Villani V
Chemical Physics Letters, 459(1-6), 167, 2008 |
| 8 |
Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with Ab initio derived force fields
Cacelli I, De Gaetani L, Prampolini G, Tani A
Journal of Physical Chemistry B, 111(9), 2130, 2007 |
| 9 |
How the odd-even effects on the inter-molecular potentials propagate to the order parameter in the 4-cyano-4' n-alkylbiphenyl series
Cacelli I, De Gaetani L, Prampolini G, Tani A
Molecular Crystals and Liquid Crystals, 465, 175, 2007 |
| 10 |
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations
Cacelli I, Prampolini G, Tani A
Journal of Physical Chemistry B, 109(8), 3531, 2005 |
