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Trang S-21
In a more recent paper [ 64 ] , ab initio calculations of the equation of state of Al2O3 were performed for the Rh2O3 ... At the first stage , the energy structure of the above crystals was calculated at equilibrium conditions ( P = 0 ...
In a more recent paper [ 64 ] , ab initio calculations of the equation of state of Al2O3 were performed for the Rh2O3 ... At the first stage , the energy structure of the above crystals was calculated at equilibrium conditions ( P = 0 ...
Trang S-107
Com- parison of these curves to the data calculated by the multiconfiguration Dirac - Fock method [ 5 ] ( with self- consistent calculation of the contributions of electronic Coulomb and exchange interactions in many - electron atoms ) ...
Com- parison of these curves to the data calculated by the multiconfiguration Dirac - Fock method [ 5 ] ( with self- consistent calculation of the contributions of electronic Coulomb and exchange interactions in many - electron atoms ) ...
Trang S-181
Intramolecular M - F distances in octahedral molecular complexes [ MF6 ] " ( n = 2 , 1 , 0 ) calculated at the HF level of theory PdF6 D2h 1.8378 1.76507 Table 8. Parallel and perpendicular components of 9F NMR shielding.
Intramolecular M - F distances in octahedral molecular complexes [ MF6 ] " ( n = 2 , 1 , 0 ) calculated at the HF level of theory PdF6 D2h 1.8378 1.76507 Table 8. Parallel and perpendicular components of 9F NMR shielding.
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Suppl | S-1 |
Vol 46 Suppl 1 2001 | S-14 |
HighTemperature Chemistry of Doped Lanthanum Manganites | S-43 |
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active analysis arsenic trichloride atoms band bismuth bonds calculated cation ceramics changes characteristics Chem chemical Chemistry clusters complexes composition compounds concentration Condens considerable containing coordination crystal decrease determined distribution effect electronic elements energy equilibrium et al example existence experimental field formation function growth hexafluorides higher impurities increase Inorganic interactions involved ions Journal Khim layers ligand lower manganites materials mechanism melt metal method molecular molecules nanocrystals orbitals orthorhombic oxide oxygen parameters particles peritectic phase phase diagram Phys Physics polymorphs positions prepared pressure properties reaction relativistic respectively Russian samples Science shift shows similar solid solutions space space group spectra stability structure studied substitution surface symmetry synthesis Table temperature tetragonal thermal tion transition unit cell values various X-ray