Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 20 of 42

1.

Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance.

Barone V, Cacelli I, Ferretti A, Prampolini G.

Phys Chem Chem Phys. 2017 Mar 29;19(13):9039-9044. doi: 10.1039/c7cp00186j.

PMID:
28304042
2.

Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates.

Barone V, Cacelli I, Ferretti A, Prampolini G.

J Chem Phys. 2017 Mar 14;146(10):104103. doi: 10.1063/1.4977598.

PMID:
28298126
3.

Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control.

Micillo R, Panzella L, Iacomino M, Prampolini G, Cacelli I, Ferretti A, Crescenzi O, Koike K, Napolitano A, d'Ischia M.

Sci Rep. 2017 Feb 2;7:41532. doi: 10.1038/srep41532.

4.

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons.

Prampolini G, Campetella M, De Mitri N, Livotto PR, Cacelli I.

J Chem Theory Comput. 2016 Nov 8;12(11):5525-5540. Epub 2016 Oct 24.

PMID:
27709949
5.

Proton and Electron Transfer Mechanisms in the Formation of Neutral and Charged Quinhydrone-Like Complexes: A Multilayered Computational Study.

Barone V, Cacelli I, Ferretti A, Prampolini G, Villani G.

J Chem Theory Comput. 2014 Nov 11;10(11):4883-95. doi: 10.1021/ct500778u.

PMID:
26584375
6.

BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations.

Cacelli I, Ferretti A, Prampolini G, Barone V.

J Chem Theory Comput. 2015 May 12;11(5):2024-35. doi: 10.1021/ct501071k.

PMID:
26574407
7.

Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions.

Prampolini G, Livotto PR, Cacelli I.

J Chem Theory Comput. 2015 Nov 10;11(11):5182-96. doi: 10.1021/acs.jctc.5b00642. Epub 2015 Oct 21.

PMID:
26574315
8.

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 P, Pizzanelli S, Cacelli I, Yang F, Zhao J, Wang J.

J Phys Chem B. 2014 Dec 26;118(51):14899-912. doi: 10.1021/jp511391b. Epub 2014 Dec 15.

PMID:
25406693
9.

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.

J Phys Chem A. 2015 May 28;119(21):5250-9. doi: 10.1021/jp509877q. Epub 2014 Dec 1.

PMID:
25386718
10.

Computational Screening of Weak Hydrogen Bond Networks: Predicting Stable Structures for Difluoromethane Oligomers.

Prampolini G, Carbonaro L, Feng G, Evangelisti L, Caminati W, Cacelli I.

J Chem Theory Comput. 2014 May 13;10(5):2204-11. doi: 10.1021/ct500148g.

PMID:
26580544
11.

Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach.

Barone V, Cacelli I, Ferretti A, Visciarelli M.

J Phys Chem B. 2014 May 8;118(18):4976-81. doi: 10.1021/jp502065c. Epub 2014 Apr 24.

PMID:
24739000
12.

Oligomers based on weak hydrogen bond networks: a rotational study of the tetramer of difluoromethane.

Feng G, Evangelisti L, Cacelli I, Carbonaro L, Prampolini G, Caminati W.

Chem Commun (Camb). 2014 Jan 7;50(2):171-3. doi: 10.1039/c3cc47206j.

PMID:
24216607
13.

Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach.

Barone V, Cacelli I, Ferretti A, Visciarelli M.

Phys Chem Chem Phys. 2013 Jul 21;15(27):11409-19. doi: 10.1039/c3cp50974e. Epub 2013 Jun 7.

PMID:
23744042
14.

Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study.

Barone V, Boilleau C, Cacelli I, Ferretti A, Prampolini G.

J Chem Theory Comput. 2013 Apr 9;9(4):1958-63. doi: 10.1021/ct400020x. Epub 2013 Mar 15.

PMID:
26583546
15.

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.

Barone V, Cacelli I, De Mitri N, Licari D, Monti S, Prampolini G.

Phys Chem Chem Phys. 2013 Mar 21;15(11):3736-51. doi: 10.1039/c3cp44179b.

PMID:
23389748
16.

Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study.

Barone V, Boilleau C, Cacelli I, Ferretti A, Monti S, Prampolini G.

J Chem Theory Comput. 2013 Jan 8;9(1):300-7. doi: 10.1021/ct300790c. Epub 2012 Nov 28.

PMID:
26589032
17.

An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case study.

Cacelli I, Cimoli A, Livotto PR, Prampolini G.

J Comput Chem. 2012 Apr 15;33(10):1055-67. doi: 10.1002/jcc.22937. Epub 2012 Feb 16.

PMID:
22410966
18.

Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing.

Monti S, Cacelli I, Ferretti A, Prampolini G, Barone V.

Phys Chem Chem Phys. 2011 Jul 21;13(27):12478-87. doi: 10.1039/c1cp21115c. Epub 2011 Jun 9.

PMID:
21660324
19.

An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets.

Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G.

J Chem Theory Comput. 2011 Mar 8;7(3):699-706. doi: 10.1021/ct100602y. Epub 2011 Jan 19.

PMID:
26596301
20.

Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach.

Barone V, Cacelli I, Ferretti A, Monti S, Prampolini G.

Phys Chem Chem Phys. 2011 Mar 14;13(10):4709-14. doi: 10.1039/c0cp01878c. Epub 2011 Jan 31.

PMID:
21279231

Supplemental Content

Loading ...
Support Center