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Showing 1 to 12 of 375 entries
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Erionite-Na upon heating: dehydration dynamics and exchangeable cations mobility.

Scientific reports

Ballirano P, Pacella A.
PMID: 26948139
Sci Rep. 2016 Mar 07;6:22786. doi: 10.1038/srep22786.

Erionite is a fibrous zeolite significantly more tumorigenic than crocidolite asbestos upon inhalation. In recent years, several papers have been published aimed at characterizing from the crystal-chemical point of view erionite fibres. As their toxicity has been ascribed to...

Theoretical Study of the Photochemical Isomerization of Colchicine.

Journal of chemical theory and computation

Cacelli I, D'Auria M, Villani V.
PMID: 26637043
J Chem Theory Comput. 2007 Mar;3(2):649-56. doi: 10.1021/ct600306t.

The photochemical reaction of colchicine to β- and γ-lumicolchicine, through a mechanism involving a disrotatory cyclization, is studied by theoretical methods. The energetics of the reaction, including one or two methanol solvent molecules, are studied at the DFT-B3LYP and...

Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction Approach.

Journal of chemical theory and computation

Cacelli I, Cimoli A, Prampolini G.
PMID: 26613505
J Chem Theory Comput. 2010 Aug 10;6(8):2536-46. doi: 10.1021/ct100172w.

A novel approach for exploring the energy minima of the potential energy surface of large and flexible van der Waals dimers is proposed and tested. The total dimer energy is divided into intra- and intermolecular contributions, which can be...

Adjuvant treatment in patients at high risk of recurrence of thymoma: efficacy and safety of a three-dimensional conformal radiation therapy regimen.

OncoTargets and therapy

Perri F, Pisconti S, Conson M, Pacelli R, Della Vittoria Scarpati G, Gnoni A, D'Aniello C, Cavaliere C, Licchetta A, Cella L, Giuliano M, Schiavone C, Falivene S, Di Lorenzo G, Buonerba C, Ravo V, Muto P.
PMID: 26089683
Onco Targets Ther. 2015 Jun 08;8:1345-9. doi: 10.2147/OTT.S75232. eCollection 2015.

BACKGROUND: The clinical benefits of postoperative radiation therapy (PORT) for patients with thymoma are still controversial. In the absence of defined guidelines, prognostic factors such as stage, status of surgical margins, and histology are often considered to guide the...

Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations.

Journal of chemical theory and computation

Cacelli I, Prampolini G.
PMID: 26627623
J Chem Theory Comput. 2007 Sep;3(5):1803-17. doi: 10.1021/ct700113h.

The energy and its first and second geometrical derivatives obtained by DFT calculations for a number of conformations of a single molecule are used to parametrize intramolecular force fields, suitable for computer simulations. A systematic procedure is proposed to...

[Case of evolutive tuberculosis of Fowler's segment after homolateral superior lobectomy; clinicoradiological data & pathogenetic considerations].

Minerva medica

DONADIO V, CARELLI E.
PMID: 13674244
Minerva Med. 1959 Jun 20;50(49):2025-30.

No abstract available.

Asymmetrically functionalized graphene for photodependent diode rectifying behavior.

Angewandte Chemie (International ed. in English)

Yu D, Nagelli E, Naik R, Dai L.
PMID: 21648034
Angew Chem Int Ed Engl. 2011 Jul 11;50(29):6575-8. doi: 10.1002/anie.201101305. Epub 2011 Jun 06.

No abstract available.

Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals.

The Journal of chemical physics

Barone V, Cacelli I, Ferretti A, Girlanda M.
PMID: 18465918
J Chem Phys. 2008 May 07;128(17):174303. doi: 10.1063/1.2912944.

Configuration interaction calculations have been applied to the study of the magnetic coupling in a series of bisnitronyl nitroxide diradicals. Molecular orbitals obtained with different localization schemes have been considered in the generation of the configuration interaction space, with...

Banana-shaped molecules peculiarly oriented in a magnetic field: (2)H NMR spectroscopy and quantum mechanical calculations.

Chemphyschem : a European journal of chemical physics and physical chemistry

Domenici V, Veracini CA, Fodor-Csorba K, Prampolini G, Cacelli I, Lebar A, Zalar B.
PMID: 17929342
Chemphyschem. 2007 Nov 12;8(16):2321-30. doi: 10.1002/cphc.200700377.

The orientational properties of the banana-shaped liquid crystal 4-chloro-1,3-phenylenebis{4-[4'-(10-undecenyloxy)]benzoyloxy} benzoate (ClPbis11BB) are reported in the nematic phase under the effect of an external magnetic field. A new hypothesis, which states that the central ring of the aromatic core is...

Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges.

The Journal of chemical physics

Barone V, Cacelli I, Ferretti A.
PMID: 19275402
J Chem Phys. 2009 Mar 07;130(9):094306. doi: 10.1063/1.3077029.

Configuration interaction calculations have been applied to the study of the magnetic coupling in bis-nitronyl nitroxide radicals with benzene bridges. Molecular orbitals obtained with different localization schemes have been considered in the generation of the CI space, with the...

Palliative radiotherapy for brain metastases.

Oncology reports

Tombolini V, Zurlo A, Montagna A, Osti M, Banelli E, Enrici R.
PMID: 21597747
Oncol Rep. 1995 May;2(3):391-5. doi: 10.3892/or.2.3.391.

Several studies have confirmed that results of different hypofractionated radiotherapy schedules for palliative purpose are similar to those of conventional higher doses. From 1992 to 1993, 56 consecutive patients with brain metastases were irradiated at our Institution. Three different...

High-resolution, three-dimensional, and contrast-enhanced ultrasonographic findings in diseases of the eye().

Journal of ultrasound

Sconfienza LM, Lacelli F, Ardemagni A, Perrone N, Bertolotto M, Padolecchia R, Serafini G.
PMID: 23396709
J Ultrasound. 2010 Dec;13(4):143-9. doi: 10.1016/j.jus.2010.10.002. Epub 2010 Nov 12.

OBJECTIVES: To review the contrast-enhanced ultrasound (CEUS) and 3D ultrasound findings (3D-US) in various pathologies involving the eye and orbit and to compare them with high-resolution US (HRUS) findings.BACKGROUND: CEUS is a valid diagnostic tool for study several districts....

Showing 1 to 12 of 375 entries