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Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations.

Physical chemistry chemical physics : PCCP

Salustro S, Erba A, Zicovich-Wilson CM, Nöel Y, Maschio L, Dovesi R.
PMID: 27326546
Phys Chem Chem Phys. 2016 Aug 03;18(31):21288-95. doi: 10.1039/c6cp02403c.

Quantum-mechanical calculations are performed to investigate the structural, electronic, and infrared (IR) and Raman spectroscopic features of one of the most common radiation-induced defects in diamond: the "dumb-bell" 〈100〉 split self-interstitial. A periodic super-cell approach is used in combination...

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Salustro S, Erba A, Zicovich-Wilson CM, et al. Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations. Phys Chem Chem Phys. 2016;18(31):21288-95doi: 10.1039/c6cp02403c.
Salustro, S., Erba, A., Zicovich-Wilson, C. M., Nöel, Y., Maschio, L., & Dovesi, R. (2016). Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations. Physical chemistry chemical physics : PCCP, 18(31), 21288-95. https://doi.org/10.1039/c6cp02403c
Salustro, Simone, et al. "Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations." Physical chemistry chemical physics : PCCP vol. 18,31 (2016): 21288-95. doi: https://doi.org/10.1039/c6cp02403c
Salustro S, Erba A, Zicovich-Wilson CM, Nöel Y, Maschio L, Dovesi R. Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations. Phys Chem Chem Phys. 2016 Aug 03;18(31):21288-95. doi: 10.1039/c6cp02403c. PMID: 27326546.
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Contrast media-induced nephropathy: how has Italy contributed in the past 30 years? A systematic review.

Therapeutics and clinical risk management

Sessa M, Rossi C, Mascolo A, Scavone C, di Mauro G, Grassi R, Sportiello L, Cappabianca S, Rafaniello C.
PMID: 29123405
Ther Clin Risk Manag. 2017 Oct 24;13:1463-1478. doi: 10.2147/TCRM.S144418. eCollection 2017.

BACKGROUND AND OBJECTIVE: The use of contrast media in Italy has exponentially increased in the past 3 decades. However, it is unknown whether there has been an increase in clinical research evaluating the risks associated with contrast media usage,...

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Sessa M, Rossi C, Mascolo A, et al. Contrast media-induced nephropathy: how has Italy contributed in the past 30 years? A systematic review. Ther Clin Risk Manag. 2017;13:1463-1478doi: 10.2147/TCRM.S144418.
Sessa, M., Rossi, C., Mascolo, A., Scavone, C., di Mauro, G., Grassi, R., Sportiello, L., Cappabianca, S., & Rafaniello, C. (2017). Contrast media-induced nephropathy: how has Italy contributed in the past 30 years? A systematic review. Therapeutics and clinical risk management, 131463-1478. https://doi.org/10.2147/TCRM.S144418
Sessa, Maurizio, et al. "Contrast media-induced nephropathy: how has Italy contributed in the past 30 years? A systematic review." Therapeutics and clinical risk management vol. 13 (2017): 1463-1478. doi: https://doi.org/10.2147/TCRM.S144418
Sessa M, Rossi C, Mascolo A, Scavone C, di Mauro G, Grassi R, Sportiello L, Cappabianca S, Rafaniello C. Contrast media-induced nephropathy: how has Italy contributed in the past 30 years? A systematic review. Ther Clin Risk Manag. 2017 Oct 24;13:1463-1478. doi: 10.2147/TCRM.S144418. eCollection 2017. PMID: 29123405; PMCID: PMC5661489.
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The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study.

The Journal of chemical physics

De La Pierre M, Carteret C, Maschio L, André E, Orlando R, Dovesi R.
PMID: 24784289
J Chem Phys. 2014 Apr 28;140(16):164509. doi: 10.1063/1.4871900.

Powder and single crystal Raman spectra of the two most common phases of calcium carbonate are calculated with ab initio techniques (using a "hybrid" functional and a Gaussian-type basis set) and measured both at 80 K and room temperature....

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De La Pierre M, Carteret C, Maschio L, et al. The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study. J Chem Phys. 2014;140(16):164509doi: 10.1063/1.4871900.
De La Pierre, M., Carteret, C., Maschio, L., André, E., Orlando, R., & Dovesi, R. (2014). The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study. The Journal of chemical physics, 140(16), 164509. https://doi.org/10.1063/1.4871900
De La Pierre, Marco, et al. "The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study." The Journal of chemical physics vol. 140,16 (2014): 164509. doi: https://doi.org/10.1063/1.4871900
De La Pierre M, Carteret C, Maschio L, André E, Orlando R, Dovesi R. The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study. J Chem Phys. 2014 Apr 28;140(16):164509. doi: 10.1063/1.4871900. PMID: 24784289.
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The kidney in essential hypertension: a Cinderella of hypertension research.

Nephrology, dialysis, transplantation : official publication of the European Dialysis and Transplant Association - European Renal Association

Maschio G.
PMID: 8643155
Nephrol Dial Transplant. 1995 Nov;10(11):1986-8.

No abstract available.

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Maschio G. The kidney in essential hypertension: a Cinderella of hypertension research. Nephrol Dial Transplant. 1995;10(11):1986-8
Maschio, G. (1995). The kidney in essential hypertension: a Cinderella of hypertension research. Nephrology, dialysis, transplantation : official publication of the European Dialysis and Transplant Association - European Renal Association, 10(11), 1986-8.
Maschio, G. "The kidney in essential hypertension: a Cinderella of hypertension research." Nephrology, dialysis, transplantation : official publication of the European Dialysis and Transplant Association - European Renal Association vol. 10,11 (1995): 1986-8.
Maschio G. The kidney in essential hypertension: a Cinderella of hypertension research. Nephrol Dial Transplant. 1995 Nov;10(11):1986-8. PMID: 8643155.
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Local-MP2 electron correlation method for nonconducting crystals.

The Journal of chemical physics

Pisani C, Busso M, Capecchi G, Casassa S, Dovesi R, Maschio L, Zicovich-Wilson C, Schütz M.
PMID: 15836118
J Chem Phys. 2005 Mar 01;122(9):094113. doi: 10.1063/1.1857479.

Rigorous methods for the post-HF (HF-Hartree-Fock) determination of correlation corrections for crystalline solids are currently being developed following different strategies. The CRYSTAL program developed in Torino and Daresbury provides accurate HF solutions for periodic systems in a basis set...

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Pisani C, Busso M, Capecchi G, et al. Local-MP2 electron correlation method for nonconducting crystals. J Chem Phys. 2005;122(9):094113doi: 10.1063/1.1857479.
Pisani, C., Busso, M., Capecchi, G., Casassa, S., Dovesi, R., Maschio, L., Zicovich-Wilson, C., & Schütz, M. (2005). Local-MP2 electron correlation method for nonconducting crystals. The Journal of chemical physics, 122(9), 094113. https://doi.org/10.1063/1.1857479
Pisani, C, et al. "Local-MP2 electron correlation method for nonconducting crystals." The Journal of chemical physics vol. 122,9 (2005): 094113. doi: https://doi.org/10.1063/1.1857479
Pisani C, Busso M, Capecchi G, Casassa S, Dovesi R, Maschio L, Zicovich-Wilson C, Schütz M. Local-MP2 electron correlation method for nonconducting crystals. J Chem Phys. 2005 Mar 01;122(9):094113. doi: 10.1063/1.1857479. PMID: 15836118.
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Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term.

Physical chemistry chemical physics : PCCP

Civalleri B, Maschio L, Ugliengo P, Zicovich-Wilson CM.
PMID: 20419224
Phys Chem Chem Phys. 2010 Jun 28;12(24):6382-6. doi: 10.1039/c001192d. Epub 2010 Apr 26.

Empirically dispersion corrected B3LYP method (i.e. B3LYP-D) is demonstrated to give excellent results for structure, adsorption energy and vibrational frequency shift for the CO molecule adsorbed on the MgO(001) surface, a system considered a challenge for current density functional...

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Civalleri B, Maschio L, Ugliengo P, et al. Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term. Phys Chem Chem Phys. 2010;12(24):6382-6doi: 10.1039/c001192d.
Civalleri, B., Maschio, L., Ugliengo, P., & Zicovich-Wilson, C. M. (2010). Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term. Physical chemistry chemical physics : PCCP, 12(24), 6382-6. https://doi.org/10.1039/c001192d
Civalleri, Bartolomeo, et al. "Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term." Physical chemistry chemical physics : PCCP vol. 12,24 (2010): 6382-6. doi: https://doi.org/10.1039/c001192d
Civalleri B, Maschio L, Ugliengo P, Zicovich-Wilson CM. Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term. Phys Chem Chem Phys. 2010 Jun 28;12(24):6382-6. doi: 10.1039/c001192d. Epub 2010 Apr 26. PMID: 20419224.
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Depression and recovery of daily life autonomy in patients with stroke receiving home rehabilitative treatment.

Journal of clinical medicine research

Cataldo MC, Accursio A, Calcara ML, Caputo G, Maschio FD, D'Antoni P, Lima G, Pirrotta S, Rizzo G, Russo A, Salerno V, Mammina C.
PMID: 22457700
J Clin Med Res. 2010 Feb;2(1):39-43. doi: 10.4021/jocmr2010.02.250w. Epub 2010 Feb 15.

BACKGROUND: The object of this study was to evaluate the prevalence of post stroke depression and its possible role as a predictive negative factor in patients receiving home rehabilitation treatment.METHODS: We analyzed 103 patients with stroke by correlating comorbidities,...

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Cataldo MC, Accursio A, Calcara ML, et al. Depression and recovery of daily life autonomy in patients with stroke receiving home rehabilitative treatment. J Clin Med Res. 2010;2(1):39-43doi: 10.4021/jocmr2010.02.250w.
Cataldo, M. C., Accursio, A., Calcara, M. L., Caputo, G., Maschio, F. D., D'Antoni, P., Lima, G., Pirrotta, S., Rizzo, G., Russo, A., Salerno, V., & Mammina, C. (2010). Depression and recovery of daily life autonomy in patients with stroke receiving home rehabilitative treatment. Journal of clinical medicine research, 2(1), 39-43. https://doi.org/10.4021/jocmr2010.02.250w
Cataldo, Maria Concetta, et al. "Depression and recovery of daily life autonomy in patients with stroke receiving home rehabilitative treatment." Journal of clinical medicine research vol. 2,1 (2010): 39-43. doi: https://doi.org/10.4021/jocmr2010.02.250w
Cataldo MC, Accursio A, Calcara ML, Caputo G, Maschio FD, D'Antoni P, Lima G, Pirrotta S, Rizzo G, Russo A, Salerno V, Mammina C. Depression and recovery of daily life autonomy in patients with stroke receiving home rehabilitative treatment. J Clin Med Res. 2010 Feb;2(1):39-43. doi: 10.4021/jocmr2010.02.250w. Epub 2010 Feb 15. PMID: 22457700; PMCID: PMC3299174.
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Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon.

Physical chemistry chemical physics : PCCP

Pisani C, Itou M, Sakurai Y, Yamaki R, Ito M, Erba A, Maschio L.
PMID: 21109875
Phys Chem Chem Phys. 2011 Jan 21;13(3):933-6. doi: 10.1039/c0cp01604g. Epub 2010 Nov 25.

The combination of new experimental and theoretical techniques provides evidence of instantaneous electron correlation effects in directional Compton profiles of crystalline silicon, which cannot be reproduced when reference is made to a density matrix obtained from a single-determinantal wavefunction....

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Pisani C, Itou M, Sakurai Y, et al. Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon. Phys Chem Chem Phys. 2010;13(3):933-6doi: 10.1039/c0cp01604g.
Pisani, C., Itou, M., Sakurai, Y., Yamaki, R., Ito, M., Erba, A., & Maschio, L. (2011). Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon. Physical chemistry chemical physics : PCCP, 13(3), 933-6. https://doi.org/10.1039/c0cp01604g
Pisani, Cesare, et al. "Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon." Physical chemistry chemical physics : PCCP vol. 13,3 (2011): 933-6. doi: https://doi.org/10.1039/c0cp01604g
Pisani C, Itou M, Sakurai Y, Yamaki R, Ito M, Erba A, Maschio L. Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon. Phys Chem Chem Phys. 2011 Jan 21;13(3):933-6. doi: 10.1039/c0cp01604g. Epub 2010 Nov 25. PMID: 21109875.
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Periodic local-MP2 computational study of crystalline neon.

Physical chemistry chemical physics : PCCP

Halo M, Casassa S, Maschio L, Pisani C.
PMID: 19283277
Phys Chem Chem Phys. 2009 Jan 21;11(3):586-92. doi: 10.1039/b812870g. Epub 2008 Nov 06.

Face-centered-cubic crystalline Neon is taken as a test system to explore the influence of computational parameters on the quality of the MP2 solution provided by the Cryscor program using a local-correlation approach. The effect of the various approximations adopted...

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Halo M, Casassa S, Maschio L, et al. Periodic local-MP2 computational study of crystalline neon. Phys Chem Chem Phys. 2008;11(3):586-92doi: 10.1039/b812870g.
Halo, M., Casassa, S., Maschio, L., & Pisani, C. (2009). Periodic local-MP2 computational study of crystalline neon. Physical chemistry chemical physics : PCCP, 11(3), 586-92. https://doi.org/10.1039/b812870g
Halo, Migen, et al. "Periodic local-MP2 computational study of crystalline neon." Physical chemistry chemical physics : PCCP vol. 11,3 (2009): 586-92. doi: https://doi.org/10.1039/b812870g
Halo M, Casassa S, Maschio L, Pisani C. Periodic local-MP2 computational study of crystalline neon. Phys Chem Chem Phys. 2009 Jan 21;11(3):586-92. doi: 10.1039/b812870g. Epub 2008 Nov 06. PMID: 19283277.
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XPS characterization of (copper-based) coloured stains formed on limestone surfaces of outdoor Roman monuments.

Chemistry Central journal

Salvi AM, Langerame F, Macchia A, Sammartino MP, Tabasso ML.
PMID: 22594435
Chem Cent J. 2012 May 02;6:S10. doi: 10.1186/1752-153X-6-S2-S10.

Limestone basements holding bronzes or other copper alloys artefacts such as sculptures, decorations and dedicatory inscriptions are frequently met both in modern and ancient monuments. In outdoor conditions, such a combination implies the corrosion products of the copper based...

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Salvi AM, Langerame F, Macchia A, et al. XPS characterization of (copper-based) coloured stains formed on limestone surfaces of outdoor Roman monuments. Chem Cent J. 2012;6:S10doi: 10.1186/1752-153X-6-S2-S10.
Salvi, A. M., Langerame, F., Macchia, A., Sammartino, M. P., & Tabasso, M. L. (2012). XPS characterization of (copper-based) coloured stains formed on limestone surfaces of outdoor Roman monuments. Chemistry Central journal, 6S10. https://doi.org/10.1186/1752-153X-6-S2-S10
Salvi, Anna Maria, et al. "XPS characterization of (copper-based) coloured stains formed on limestone surfaces of outdoor Roman monuments." Chemistry Central journal vol. 6 (2012): S10. doi: https://doi.org/10.1186/1752-153X-6-S2-S10
Salvi AM, Langerame F, Macchia A, Sammartino MP, Tabasso ML. XPS characterization of (copper-based) coloured stains formed on limestone surfaces of outdoor Roman monuments. Chem Cent J. 2012 May 02;6:S10. doi: 10.1186/1752-153X-6-S2-S10. PMID: 22594435; PMCID: PMC3342129.
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Total joint registries: a foundation for evidence-based arthroplasty.

The virtual mentor : VM

von Knoch F, Marchie A, Malchau H.
PMID: 23140821
Virtual Mentor. 2010 Feb 01;12(2):124-9. doi: 10.1001/virtualmentor.2010.12.2.oped1-1002.

No abstract available.

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von Knoch F, Marchie A, Malchau H. Total joint registries: a foundation for evidence-based arthroplasty. Virtual Mentor. 2010;12(2):124-9doi: 10.1001/virtualmentor.2010.12.2.oped1-1002.
von Knoch, F., Marchie, A., & Malchau, H. (2010). Total joint registries: a foundation for evidence-based arthroplasty. The virtual mentor : VM, 12(2), 124-9. https://doi.org/10.1001/virtualmentor.2010.12.2.oped1-1002
von Knoch, Fabian, et al. "Total joint registries: a foundation for evidence-based arthroplasty." The virtual mentor : VM vol. 12,2 (2010): 124-9. doi: https://doi.org/10.1001/virtualmentor.2010.12.2.oped1-1002
von Knoch F, Marchie A, Malchau H. Total joint registries: a foundation for evidence-based arthroplasty. Virtual Mentor. 2010 Feb 01;12(2):124-9. doi: 10.1001/virtualmentor.2010.12.2.oped1-1002. PMID: 23140821.
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Structural characteristics of graphane-type C and BN nanostructures by periodic local MP2 approach.

Chemphyschem : a European journal of chemical physics and physical chemistry

Tanskanen JT, Maschio L, Karttunen AJ, Linnolahti M, Pakkanen TA.
PMID: 22615187
Chemphyschem. 2012 Jun 18;13(9):2361-7. doi: 10.1002/cphc.201200189. Epub 2012 May 21.

The structural characteristics of fully-hydrogenated carbon and boron nitride mono- and multilayer slabs, together with nanotubes derived from the slabs, are investigated mainly by means of periodic local second-order Møller-Plesset perturbation (LMP2) calculations and the results are compared with...

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Tanskanen JT, Maschio L, Karttunen AJ, et al. Structural characteristics of graphane-type C and BN nanostructures by periodic local MP2 approach. Chemphyschem. 2012;13(9):2361-7doi: 10.1002/cphc.201200189.
Tanskanen, J. T., Maschio, L., Karttunen, A. J., Linnolahti, M., & Pakkanen, T. A. (2012). Structural characteristics of graphane-type C and BN nanostructures by periodic local MP2 approach. Chemphyschem : a European journal of chemical physics and physical chemistry, 13(9), 2361-7. https://doi.org/10.1002/cphc.201200189
Tanskanen, Jukka T, et al. "Structural characteristics of graphane-type C and BN nanostructures by periodic local MP2 approach." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 13,9 (2012): 2361-7. doi: https://doi.org/10.1002/cphc.201200189
Tanskanen JT, Maschio L, Karttunen AJ, Linnolahti M, Pakkanen TA. Structural characteristics of graphane-type C and BN nanostructures by periodic local MP2 approach. Chemphyschem. 2012 Jun 18;13(9):2361-7. doi: 10.1002/cphc.201200189. Epub 2012 May 21. PMID: 22615187.
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Showing 1 to 12 of 241 entries