Zobrazeno 1 - 10
of 16
pro vyhledávání: '"M. M. Ossowski"'
Publikováno v:
Journal of Physics and Chemistry of Solids. 63:409-414
Structural phase transition in AgNO 3 at high temperature is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon–Kim modified electron-gas formalism extended to molecular ionic crystals. AgNO 3 tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8b7f1d7b0945a5a7ed503b277644382f
https://doi.org/10.1016/s0022-3697(01)00146-9
https://doi.org/10.1016/s0022-3697(01)00146-9
Publikováno v:
Materials Research Bulletin. 36:2035-2041
The phase transition in TlN 3 is simulated based on the potentials calculated from the Gordon-Kim modified electron gas model extended to ion molecular crystals. It is found that TlN 3 transforms into a cubic CsCl structure at high temperature due to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::30a4da607dc17aaed80c03e77572f76b
https://doi.org/10.1016/s0025-5408(01)00680-8
https://doi.org/10.1016/s0025-5408(01)00680-8
Publikováno v:
Journal of Solid State Chemistry. 160:222-229
Structural phase transitions in RbNO 3 and CsNO 3 are studied by molecular dynamics. The simulations are based on the parameter-free potentials calculated from the Gordon–Kim modified electron gas formalism, extended to ionic molecular crystals. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79bbf6c2b372c948507521c281a96008
https://doi.org/10.1006/jssc.2001.9226
https://doi.org/10.1006/jssc.2001.9226
Publikováno v:
Physical Review B. 62:3136-3141
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63c457233577da535efaed8aa4cbc8ab
https://doi.org/10.1103/physrevb.62.3136
https://doi.org/10.1103/physrevb.62.3136
Publikováno v:
Physical Review B. 61:11425-11431
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::37c25150d4f6bb7885b737cb8ecd7a8d
https://doi.org/10.1103/physrevb.61.11425
https://doi.org/10.1103/physrevb.61.11425
Publikováno v:
Physical Review B. 60:15094-15099
An account is presented of our studies of the order-disorder phase transitions in ${\mathrm{KN}}_{3},$ ${\mathrm{RbN}}_{3},$ and ${\mathrm{CsN}}_{3}.$ These are based on parameter-free interionic potentials based on the Gordon-Kim modified electron-g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::66c50f96792f56d7cfbe45a4028ce930
https://doi.org/10.1103/physrevb.60.15094
https://doi.org/10.1103/physrevb.60.15094
Publikováno v:
Physical Review B. 78
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::17b5c8876ae940f064a749833bd160b4
https://doi.org/10.1103/physrevb.78.045121
https://doi.org/10.1103/physrevb.78.045121
Publikováno v:
The journal of physical chemistry. B. 110(45)
Density functional theory is employed to study Pd and Pd/Ni alloy monatomic chain-functionalized metallic single walled carbon nanotubes (SWNT(6,6)) and semiconducting SWNT(10,0), and their interactions with hydrogen molecules. The stable geometries
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a80d991b8d10bf0f2126aaeede6cd9e9
https://pubmed.ncbi.nlm.nih.gov/17091983
https://pubmed.ncbi.nlm.nih.gov/17091983
Publikováno v:
Physical Review B. 68
We present a density functional method which expresses the charge density of a system of atoms as a sum over localized atomiclike densities derived from potentials defined variationally from the total energy expression, which includes contributions f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9191759052410702291f6657585f9ee2
https://doi.org/10.1103/physrevb.68.245107
https://doi.org/10.1103/physrevb.68.245107
Publikováno v:
Physical Review B. 63
The order-disorder phase transitions of ${\mathrm{KNO}}_{2},$ ${\mathrm{CsNO}}_{2},$ and ${\mathrm{TlNO}}_{2}$ have been studied using parameter-free molecular dynamics simulation. It is found that the phase transitions in nitrites investigated are d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb1c61c89bfe646387248e10906d8508
https://doi.org/10.1103/physrevb.63.144105
https://doi.org/10.1103/physrevb.63.144105