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Items: 1 to 20 of 50

1.

CLASSICAL FORCE FIELDS TAILORED FOR QM APPLICATIONS: IS IT REALLY A FEASIBLE STRATEGY?

Andreussi O, Prandi IG, Campetella M, Prampolini G, Mennucci B.

J Chem Theory Comput. 2017 Sep 14. doi: 10.1021/acs.jctc.7b00777. [Epub ahead of print]

PMID:
28910099
2.

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
3.

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
4.

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.

5.

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
6.

Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models.

Cerezo J, Avila Ferrer FJ, Prampolini G, Santoro F.

J Chem Theory Comput. 2015 Dec 8;11(12):5810-25. doi: 10.1021/acs.jctc.5b00870. Epub 2015 Nov 24.

PMID:
26605552
7.

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
8.

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
9.

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
10.

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
11.

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
12.

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
13.

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
14.

Absorption and Emission Spectra of a Flexible Dye in Solution: a Computational Time-Dependent Approach.

De Mitri N, Monti S, Prampolini G, Barone V.

J Chem Theory Comput. 2013 Oct 8;9(10):4507-4516.

15.

Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution.

Hermosilla L, Prampolini G, Calle P, García de la Vega JM, Brancato G, Barone V.

J Chem Theory Comput. 2013 Aug 13;9(8):3626-36. doi: 10.1021/ct4003256. Epub 2013 Jul 15.

16.

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
17.

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
18.

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
19.

Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores.

Prampolini G, Bellina F, Biczysko M, Cappelli C, Carta L, Lessi M, Pucci A, Ruggeri G, Barone V.

Chemistry. 2013 Feb 4;19(6):1996-2004. doi: 10.1002/chem.201203672. Epub 2012 Dec 23.

PMID:
23280815
20.

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

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