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Items: 13

1.

Using first principles calculations to interpret XANES experiments: extracting the size-dependence of the (p , T) phase diagram of sub-nanometer Cu clusters in an O2 environment.

Mammen N, Spanu L, Tyo EC, Yang B, Halder A, Seifert S, Pellin MJ, Vajda S, Narasimhan S.

J Phys Condens Matter. 2019 Apr 10;31(14):144002. doi: 10.1088/1361-648X/aafcf9. Epub 2019 Jan 9.

PMID:
30625421
2.

Thermodynamics and kinetics of carbon deposits on cobalt: a combined density functional theory and kinetic Monte Carlo study.

Jansen AP, Agrawal R, Spanu L.

Phys Chem Chem Phys. 2016 Oct 19;18(41):28515-28523.

PMID:
27711484
3.

Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals.

Wan Q, Spanu L, Gygi F, Galli G.

J Phys Chem Lett. 2014 Aug 7;5(15):2562-7. doi: 10.1021/jz501168p. Epub 2014 Jul 15. No abstract available.

PMID:
26277943
4.

Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network.

Wan Q, Spanu L, Galli GA, Gygi F.

J Chem Theory Comput. 2013 Sep 10;9(9):4124-30. doi: 10.1021/ct4005307. Epub 2013 Aug 8.

PMID:
26592405
5.

Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth.

Pan D, Spanu L, Harrison B, Sverjensky DA, Galli G.

Proc Natl Acad Sci U S A. 2013 Apr 23;110(17):6646-50. doi: 10.1073/pnas.1221581110. Epub 2013 Mar 19.

6.

Solvation properties of microhydrated sulfate anion clusters: insights from ab initio calculations.

Wan Q, Spanu L, Galli G.

J Phys Chem B. 2012 Aug 9;116(31):9460-6. doi: 10.1021/jp303624q. Epub 2012 Jul 30.

PMID:
22794124
7.

Entropy of liquid water from ab initio molecular dynamics.

Zhang C, Spanu L, Galli G.

J Phys Chem B. 2011 Dec 8;115(48):14190-5. doi: 10.1021/jp204981y. Epub 2011 Sep 30.

PMID:
21961845
8.

Nature and strength of interlayer binding in graphite.

Spanu L, Sorella S, Galli G.

Phys Rev Lett. 2009 Nov 6;103(19):196401. Epub 2009 Nov 6.

PMID:
20365938
9.

Theoretical investigation of methane under pressure.

Spanu L, Donadio D, Hohl D, Galli G.

J Chem Phys. 2009 Apr 28;130(16):164520. doi: 10.1063/1.3120487.

PMID:
19405607
10.

Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach.

Sterpone F, Spanu L, Ferraro L, Sorella S, Guidoni L.

J Chem Theory Comput. 2008 Sep 9;4(9):1428-34. doi: 10.1021/ct800121e.

PMID:
26621429
11.

Magnetoelastic instability in molecular antiferromagnetic rings.

Spanu L, Parola A.

Phys Rev Lett. 2004 May 14;92(19):197202. Epub 2004 May 13.

PMID:
15169442
12.

Molecular typing of non-typhoid Salmonella strains isolated from HIV-infected patients with recurrent salmonellosis.

Rubino S, Spanu L, Mannazzu M, Schiaffino A, Mura MS, Cappuccinelli P, Aceti A.

AIDS. 1999 Jan 14;13(1):137-9. No abstract available.

PMID:
10207558
13.

HIV infection and neoplasia.

Piras MA, Salis T, Naitana AV, Spanu L, Aceti A.

Lancet. 1996 Nov 9;348(9037):1316-7; author reply 1318. No abstract available.

PMID:
8909405

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