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Pressure-induced ferroelastic phase transition in LuLiF4 compound
Petrova A., Nedopekin O., Minisini B., Tayurskii D.
hydrostatic pressure was investigated by means of first principles calculations. The ferroelastic phase
Phosphorus doped carbon nanosheets encapsulated Cu3P heterostructure for superior lithium storage by experimental verification and first-principles calculation
Li, T., Feng, Q., Wang, T., Sui, Y., Chen, H., Ding, L., Chubenko, E. B., Bondarenko, V., Feng, X., Zhang, W., Cao, P.
and carbon matrix heterostructures were calculated in accordance with density functional theory (DFT
The cluster approximation and the method of correlation functions for multispin systems
Kubarev S.I., Kubareva I.S.
A new approximate method for calculating the thermodynamic functions of multispin systems
Influence of stresses on structure and properties of Ti and Zr-based alloys from first-principles simulations
Barannikova, Svetlana A., Nikonov, Anton Yu., Dmitriev, A. V., Ponomareva, A. V., Abrikosov, Igor A., Zharmukhambetova, A. M.
employ ab initio calculations to investigate the influence of stresses on structure and stability of Ti
Understanding global infrared opacity and hot bands of greenhouse molecules with low vibrational modes from first-principles calculations: the case of CF4
Chizhmakova, Iana S., Nikitin, Andrei V., Tyuterev, Vladimir G., Rey, Michaël
construct the first accurate and complete ab initio based line lists for CF4 in the range 0–4000 cm−1
Investigation of the optical spectra of barium-zinc (aluminum) fluoroborates and barium-zinc fluorocarbonate from first principles
Zhuravlev, Yuri N., Atuchin, Victor V.
-centrosymmetric BaZnBO3F and BaAlBO3F2 and centrosymmetric BaZn3BO3F2 and BaZnCO3F2 are calculated using the standard
Accurate ab initio dipole moment surfaces of ozone: First principle intensity predictions for rotationally resolved spectra in a large range of overtone and combination bands
Tyuterev, Vladimir G., Kochanov, Roman V., Tashkun, Sergey A.
of first principle calculations with the experiment was obtained for the line-by-line intensities
Formation energies of complexes of hydrogen and carbon atoms with vacancy in fcc aluminum from first-principles
Dat Vo Duy, Tam Do Due, Lipnitskii, A. G.
The DFT calculations are performed to investigate the interactions of hydrogen and carbon atoms
Lowest value principle implementation in inventory measurement of financial statements of the enterprises
Kulikova L., Sokolov A., Ivanovskaya A., Akhmedzyanova F.
standards. For the first time, a methodology for calculating of allowance for impairment of inventory based
Studies of the Auger spectrum from the (100) surface of GaAs using positron annihilation induced Auger electron spectroscopy
Fazleev N., Starnes S., Weiss A., Fry J.
. Experimental results are compared with first-principles calculations of positron surface states

Страница 5 из 5733

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