Silvia Casassa - Search Results

Year	Number of Results
2003	1
2008	2
2009	3
2012	1
2014	1
2015	1
2016	1
2018	1
2021	3
2022	4
2023	0

1

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry.

Erba A, Desmarais JK, Casassa S, Civalleri B, Donà L, Bush IJ, Searle B, Maschio L, Edith-Daga L, Cossard A, Ribaldone C, Ascrizzi E, Marana NL, Flament JP, Kirtman B. Erba A, et al. Among authors: casassa s. J Chem Theory Comput. 2022 Dec 11. doi: 10.1021/acs.jctc.2c00958. Online ahead of print. J Chem Theory Comput. 2022. PMID: 36502394 Review.

2

Computational Characterization of β-Li₃PS₄ Solid Electrolyte: From Bulk and Surfaces to Nanocrystals.

Marana NL, Sgroi MF, Maschio L, Ferrari AM, D'Amore M, Casassa S. Marana NL, et al. Among authors: casassa s. Nanomaterials (Basel). 2022 Aug 15;12(16):2795. doi: 10.3390/nano12162795. Nanomaterials (Basel). 2022. PMID: 36014660 Free PMC article.

3

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.

4

From symmetry breaking in the bulk to phase transitions at the surface: a quantum-mechanical exploration of Li₆PS₅Cl argyrodite superionic conductor.

D'Amore M, Daga LE, Rocca R, Sgroi MF, Marana NL, Casassa SM, Maschio L, Ferrari AM. D'Amore M, et al. Among authors: casassa sm. Phys Chem Chem Phys. 2022 Sep 28;24(37):22978-22986. doi: 10.1039/d2cp03599e. Phys Chem Chem Phys. 2022. PMID: 36125328

5

Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals.

Cossard A, Desmarais JK, Casassa S, Gatti C, Erba A. Cossard A, et al. Among authors: casassa s. J Phys Chem Lett. 2021 Feb 25;12(7):1862-1868. doi: 10.1021/acs.jpclett.1c00100. Epub 2021 Feb 12. J Phys Chem Lett. 2021. PMID: 33577336 Free PMC article.

6

Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride.

Cossard A, Casassa S, Gatti C, Desmarais JK, Erba A. Cossard A, et al. Among authors: casassa s. Molecules. 2021 Jul 12;26(14):4227. doi: 10.3390/molecules26144227. Molecules. 2021. PMID: 34299502 Free PMC article.

7

Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes.

Marana NL, Noel Y, Sambrano JR, Ribaldone C, Casassa S. Marana NL, et al. Among authors: casassa s. J Phys Chem A. 2021 May 13;125(18):4003-4012. doi: 10.1021/acs.jpca.1c01682. Epub 2021 Apr 28. J Phys Chem A. 2021. PMID: 33909439 Free PMC article.

8

Calibration of ⁵⁷Fe Mössbauer constants by first principles.

Casassa S, Ferrari AM. Casassa S, et al. Phys Chem Chem Phys. 2016 Apr 21;18(15):10201-6. doi: 10.1039/c5cp07882b. Epub 2016 Mar 29. Phys Chem Chem Phys. 2016. PMID: 27020665 Free article.

9

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO₃ perovskite.

Maul J , Dos Santos IMG , Sambrano JR , Casassa S , Erba A . Maul J , et al. Among authors: casassa s. Phys Chem Chem Phys. 2018 Aug 15;20(32):20970-20980. doi: 10.1039/c8cp03481h. Phys Chem Chem Phys. 2018. PMID: 30070290

10

Electron density analysis of large (molecular and periodic) systems: A parallel implementation.

Casassa S, Erba A, Baima J, Orlando R. Casassa S, et al. J Comput Chem. 2015 Oct 5;36(26):1940-6. doi: 10.1002/jcc.24033. Epub 2015 Jul 31. J Comput Chem. 2015. PMID: 26227243 Free article.

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