Casassa S - Search Results

1

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications.

Pisani C, Maschio L, Casassa S, Halo M, Schütz M, Usvyat D. Pisani C, et al. Among authors: casassa s. J Comput Chem. 2008 Oct;29(13):2113-24. doi: 10.1002/jcc.20975. J Comput Chem. 2008. PMID: 18473323

2

Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials.

Marana NL, Sambrano JR, Casassa S. Marana NL, et al. Among authors: casassa s. Nanomaterials (Basel). 2022 Dec 6;12(23):4343. doi: 10.3390/nano12234343. Nanomaterials (Basel). 2022. PMID: 36500966 Free PMC article.

3

Atomic-hydrogen interaction with metallic lithium: An ab initio embedded-cluster study.

Casassa S, Pisani C. Casassa S, et al. Phys Rev B Condens Matter. 1995 Mar 15;51(12):7805-7816. doi: 10.1103/physrevb.51.7805. Phys Rev B Condens Matter. 1995. PMID: 9977364 No abstract available.

4

Oxide/metal interface distance and epitaxial strain in the NiO/Ag(001) system.

Lamberti C, Groppo E, Prestipino C, Casassa S, Ferrari AM, Pisani C, Giovanardi C, Luches P, Valeri S, Boscherini F. Lamberti C, et al. Among authors: casassa s. Phys Rev Lett. 2003 Jul 25;91(4):046101. doi: 10.1103/PhysRevLett.91.046101. Epub 2003 Jul 23. Phys Rev Lett. 2003. PMID: 12906677

5

Local-MP2 electron correlation method for nonconducting crystals.

Pisani C, Busso M, Capecchi G, Casassa S, Dovesi R, Maschio L, Zicovich-Wilson C, Schütz M. Pisani C, et al. Among authors: casassa s. J Chem Phys. 2005 Mar 1;122(9):094113. doi: 10.1063/1.1857479. J Chem Phys. 2005. PMID: 15836118

6

DFT and local-MP2 periodic study of the structure and stability of two proton-ordered polymorphs of ice.

Erba A, Casassa S, Maschio L, Pisani C. Erba A, et al. Among authors: casassa s. J Phys Chem B. 2009 Feb 26;113(8):2347-54. doi: 10.1021/jp809885e. J Phys Chem B. 2009. PMID: 19199689

7

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI.

Erba A, Casassa S, Dovesi R, Maschio L, Pisani C. Erba A, et al. Among authors: casassa s. J Chem Phys. 2009 Feb 21;130(7):074505. doi: 10.1063/1.3076921. J Chem Phys. 2009. PMID: 19239300

8

Periodic local-MP2 computational study of crystalline neon.

Halo M, Casassa S, Maschio L, Pisani C. Halo M, et al. Among authors: casassa s. Phys Chem Chem Phys. 2009 Jan 21;11(3):586-92. doi: 10.1039/b812870g. Epub 2008 Nov 6. Phys Chem Chem Phys. 2009. PMID: 19283277

9

Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.

Martinez-Casado R, Mallia G, Usvyat D, Maschio L, Casassa S, Schütz M, Harrison NM. Martinez-Casado R, et al. Among authors: casassa s. J Chem Phys. 2011 Jan 7;134(1):014706. doi: 10.1063/1.3517868. J Chem Phys. 2011. PMID: 21219019 Free article.

10

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN.

Halo M, Casassa S, Maschio L, Pisani C, Dovesi R, Ehinon D, Baraille I, Rérat M, Usvyat D. Halo M, et al. Among authors: casassa s. Phys Chem Chem Phys. 2011 Mar 14;13(10):4434-43. doi: 10.1039/c0cp01687j. Epub 2011 Jan 24. Phys Chem Chem Phys. 2011. PMID: 21258704 Free article.

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