Shell-model and first-principles calculations of vibrational, structural and ferroelectric properties of KH_2PO_4

Autor: R. E. Menchón, F. Torresi, J. Lasave, S. Koval

Publikováno v: Condensed Matter Physics, Vol 25, Iss 4, p 43709 (2022)

We develop a shell model (SM) for potassium dihydrogen phosphate (KDP) which is fitted to ab initio (AI) results that include nonlocal van der Waals corrections. The SM is comprehensively tested by comparing results of structural, vibrational and fer

Externí odkaz: https://doaj.org/article/f8a8df6f341442e0acfaf7c1575558f8

Ab initio study of the structure, isotope effects, and vibrational properties in KDP crystals

Autor: G. Colizzi, J. Lasave, R. L. Migoni, S. Koval, R. Menchón, F. Torresi, Conrad Johnston, Jorge Kohanoff

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Menchón, R, Colizzi, G, Johnston, C, Torresi, F, Lasave, J, Koval, S, Kohanoff, J & Migoni, R 2018, ' Ab initio study of the structure, isotope effects, and vibrational properties in KDP crystals ', Physical Review B, vol. 98, no. 10, 104108 . https://doi.org/10.1103/PhysRevB.98.104108

The lattice dynamics of potassium dihydrogen phosphate (KDP) and its deuterated analog DKDP was studied via first-principles DFT calculations. A thorough assessment of the quality of a wide range of functionals supplemented with the approximate inclu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02226befd373eed38524120a216cf5ca
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.104108

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In vitro perfusion studies of the human placenta. A newly-designed apparatus for extracorporeal perfusion achieving dual closed circulation

Autor: R E, Nesbitt, P A, Rice, J E, Rourke, V F, Torresi, A M, Souchay

Publikováno v: Gynecologic investigation. 1(4)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::7f68ab103aeaf588726e774df976c142
https://pubmed.ncbi.nlm.nih.gov/5522105