Advanced Search
Display options
Filter resources
Text Availability
Article type
Publication date
Species
Language
Sex
Age
Showing 1 to 12 of 309 entries
Sorted by: Best Match Show Resources per page
GLUT1 expression in pediatric adrenocortical tumors: a promising candidate to predict clinical behavior.

Oncotarget

Pinheiro C, Granja S, Longatto-Filho A, Faria AM, Fragoso MCBV, Lovisolo SM, Bonatelli M, Costa RFA, Lerário AM, Almeida MQ, Baltazar F, Zerbini MCN.
PMID: 28969033
Oncotarget. 2017 Jul 10;8(38):63835-63845. doi: 10.18632/oncotarget.19135. eCollection 2017 Sep 08.

BACKGROUND: Discrimination between benign and malignant tumors is a challenging process in pediatric adrenocortical tumors. New insights in the metabolic profile of pediatric adrenocortical tumors may contribute to this distinction, predict prognosis, as well as identify new molecular targets...

Spectral lineshapes in nonlinear electronic spectroscopy.

Physical chemistry chemical physics : PCCP

Nenov A, Giussani A, Fingerhut BP, Rivalta I, Dumont E, Mukamel S, Garavelli M.
PMID: 26084213
Phys Chem Chem Phys. 2015 Dec 14;17(46):30925-36. doi: 10.1039/c5cp01167a.

We outline a computational approach for nonlinear electronic spectra, which accounts for the electronic energy fluctuations due to nuclear degrees of freedom and explicitly incorporates the fluctuations of higher excited states, induced by the dynamics in the photoactive state(s)....

Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection This work was supported by the Università di Siena (P.A.R. 99/00), the Università di Bologna (MURST ex-60 %), NATO (CRG 950748), and HFSP (RG 0229/2000-M). .

Angewandte Chemie (International ed. in English)

Garavelli M, Bernardi F, Moliner V, Olivucci M.
PMID: 11317304
Angew Chem Int Ed Engl. 2001 Apr 17;40(8):1466-1468.

No abstract available.

A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene.

Journal of computational chemistry

Garavelli M, Ruggeri F, Ogliaro F, Bearpark MJ, Bernardi F, Olivucci M, Robb MA.
PMID: 12827677
J Comput Chem. 2003 Aug;24(11):1357-63. doi: 10.1002/jcc.10278.

MMVB is a QM/MM hybrid method, consisting of a molecular mechanics force field coupled to a valence bond Heisenberg Hamiltonian parametrized from ab initio CASSCF calculations on several prototype molecules. The Heisenberg Hamiltonian matrix elements Q(ij) and K(ij), whose...

[On growth of brephotrophic infants in the first year of life].

Minerva pediatrica

GRANDI F, BARATELLA B, BIANCHESSI S, BUZZI F, SANTARSIERO M.
PMID: 13707812
Minerva Pediatr. 1960 Sep 08;12:989.

No abstract available.

Triplet pathways in diarylethene photochromism: photophysical and computational study of dyads containing ruthenium(II) polypyridine and 1,2-bis(2-methylbenzothiophene-3-yl)maleimide units.

Journal of the American Chemical Society

Indelli MT, Carli S, Ghirotti M, Chiorboli C, Ravaglia M, Garavelli M, Scandola F.
PMID: 18479107
J Am Chem Soc. 2008 Jun 11;130(23):7286-99. doi: 10.1021/ja711173z. Epub 2008 May 14.

A 1,2-bis(2-methylbenzothiophene-3-yl)maleimide model ( DAE) and two dyads in which this photochromic unit is coupled, via a direct nitrogen-carbon bond ( Ru-DAE) or through an intervening methylene group ( Ru-CH 2-DAE ), to a ruthenium polypyridine chromophore have been...

Iridium cyclometalated complexes with axial symmetry: time-dependent density functional theory investigation of trans-bis-cyclometalated complexes containing the tridentate ligand 2,6-diphenylpyridine.

Inorganic chemistry

Polson M, Ravaglia M, Fracasso S, Garavelli M, Scandola F.
PMID: 15732968
Inorg Chem. 2005 Mar 07;44(5):1282-9. doi: 10.1021/ic049277g.

A new series of iridium cyclometalated complexes with a C/N/C dppy-type ligand and a N/N/N tpy-type ligand have been synthesized and characterized by various techniques such as mass spectrometry, 1H and 13C NMR, cyclic voltammetry, both steady-state and time-resolved...

Computational DFT investigation of vicinal amide group anchimeric assistance in ether cleavage.

The Journal of organic chemistry

Calvaresi M, Rinaldi S, Arcelli A, Garavelli M.
PMID: 18288862
J Org Chem. 2008 Mar 21;73(6):2066-73. doi: 10.1021/jo701394z. Epub 2008 Feb 21.

Density functional theory (DFT) computations in solvent have been used to investigate the mechanism of anchimeric assistance (by a vicinal amide group) in the acid-induced ether cleavage. The calculations were carried out at the B3LYP/6-31G* level of theory via...

Diagnostic imaging costs before and after digital tomosynthesis implementation in patient management after detection of suspected thoracic lesions on chest radiography.

Insights into imaging

Quaia E, Grisi G, Baratella E, Cuttin R, Poillucci G, Kus S, Cova MA.
PMID: 24420070
Insights Imaging. 2014 Feb;5(1):147-55. doi: 10.1007/s13244-013-0305-1. Epub 2014 Jan 14.

OBJECTIVES: To evaluate diagnostic imaging costs before and after DTS implementation in patients with suspected thoracic lesions on CXR.METHODS: Four hundred sixty-five patients (263 male, 202 female; age, 72.47 ± 11.33 years) with suspected thoracic lesion(s) after CXR underwent...

Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model.

Physical chemistry chemical physics : PCCP

Klaffki N, Weingart O, Garavelli M, Spohr E.
PMID: 23000918
Phys Chem Chem Phys. 2012 Nov 07;14(41):14299-305. doi: 10.1039/c2cp41994g.

Zero point energy and classical thermal sampling techniques are compared in semi-classical photodynamics of the pentadienyliminium cation, a minimal retinal model. Using both methods, the effects of vibrational hydrogen-out-of-plane (HOOP) excitations on the photo-reactivity are probed at the ab...

Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection.

Angewandte Chemie (International ed. in English)

Garavelli M, Bernardi F, Moliner V, Olivucci M, Anderson CM.
PMID: 29712362
Angew Chem Int Ed Engl. 2001 Apr 17;40(8):1466-1468. doi: 10.1002/1521-3773(20010417)40:8<1466::AID-ANIE1466>3.0.CO;2-R.

A mechanistic view of the deactivation of photoexcited cycloocta-1,3,5,7-tetraene (COT*) through a novel type of conical intersection is provided by ab initio studies. As a consequence of this deactivation, the formation of semibullvalene (SBV) and of the double-bond-shifted isomer...

Relationship between Excited State Lifetime and Isomerization Quantum Yield in Animal Rhodopsins: Beyond the One-Dimensional Landau-Zener Model.

The journal of physical chemistry letters

El-Tahawy MMT, Nenov A, Weingart O, Olivucci M, Garavelli M.
PMID: 29791163
J Phys Chem Lett. 2018 Jun 21;9(12):3315-3322. doi: 10.1021/acs.jpclett.8b01062. Epub 2018 Jun 06.

We show that the speed of the chromophore photoisomerization of animal rhodopsins is not a relevant control knob for their light sensitivity. This result is at odds with the momentum-driven tunnelling rationale (i.e., assuming a one-dimensional Landau-Zener model for...

Showing 1 to 12 of 309 entries