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Reconstruction of long-term dynamics of Chernobyl-derived 137Cs in the Upa River using bottom sediments in the Scheckino reservoir and semi-empirical modellingCs activity concentrations in the Upa River were found to be described well by the proposed semi-empirical
On the interpretation of the energy levels of the 4f 3 ground configuration of the free Nd3+ ionThe positions of the energy levels of the 4f 3 ground configuration of the free Nd3+ ion
On the interpretation of the optical spectra of iron-group ionsThe positions of the energy levels of free ions of the iron group V 2+, Cr3+, Mn4+, Fe5+, and Co 6
Quantum-Chemical Studies of the Structure and Reactivity of Pyrazol-5-ones, Their Thio and Seleno Analogs. I. Nonempirical and Semiempirical Calculations of the Structure of Some 1,3- And 1,4-Substituted 2-Pyrazolin-5-onesEnergies for various tautomeric forms of pyrazolones substituted in the 1, 3 and 4 positions
Adducts AnC60Hn: Electro-optical properties and quantum chemical calculation data compounds (adducts A1 and A2) performed by quantum chemical semi-empirical method AM1 shows a difference
Surface vibrations of silicon nitride: Inelastic neutron scattering study and computer modelingIn practice, the chemical formula Si3N4 represents a family of materials in which Si3N4 constitutes
SEMIEMPIRICAL RULES OF MELTINGSEMIEMPIRICAL RULES OF MELTING
Quantum-chemical study of the interface formed by carboxylic species on TiO2 nanoparticles. 1. Nanoparticle surface-basis by using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly
Molecular structure of 2-tert-butyl-2-oxo-1,3,2-dioxaphosphepine and its benzo derivative substituent. 1H NMR and PM3 semiempirical calculations have been also applied and the effect of the planar
Improving approximation of the beta-distribution for small parameter valuesThe method of sequential improvement of beta-distribution approximation for small parameter values
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