1. Study on the structure, vibration frequency and thermal density function (dft) of methyl nitrate and ethyl nitrate
6-31g, 6-31g ~ (**), 6-3111g, 6-3111g ~ and 6-3111g ~ and 6-311g ~(**) six sub-groups for nitrate ... >
Journal of chemistry 1999 07
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2. Thesis of the density function (dft) of hx 2+ (x=cl, br) ion
Select the density generic message method, using a 6 - 311+g (2df, 2 pd) base group to theoretically calculate the single hcl+2 and hbr+2 ion. Considering the fact that the d∞h structure in the ion can exist independently..
Journal of atomic and molecular physics, 03/02
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Infrared spectroscopy and condensed analysis of the natural product of pre-mortem dementia - dft study
Using the quantum chemical density function theory b3lyp/6 31g to calculate the electron structure and infrared spectrum of the pyrophagus alkaline, an infrared vibration spectra that is broadly consistent with the pattern of the results
Chinese science (set b) 1998 04
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4. Study multiple fill mechanisms for activated carbon fibres using density function theory and the dubining equation
This paper uses the density function theory (dft) and the dubeinn equations to decompose the nitrogen adsorption line of the activated carbon fibre (acf), which, by comparing the two decomposition results, validates multiple filling machines on the acf, proposes an aperture range corresponding to the sorbents, and ... Details >
Ion exchange and adsorption 05, 1998
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5. Multiple pan-acf adsorption mechanisms studied by density function theory and dr, da equation
The thermolines of nitrogen adsorption were analyzed using the density function theory and the dubining equation, and multiple sorbent mechanisms on activated carbon fibre were validated through a comparative analysis of the two processes. The aperture map derived from the mountain density function theory provides an intuitive validation of... The details of the hypotheses of active carbon fibres
Charcoal, 02/98
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6. Study of trace ccl 4 in activated carbon separation air using the dft method of kierlik-rosinberg
Using n2 as the main element of air, using the density function theory developed by kierlik and rosinbergNartheory, kr dft has studied the n2 /cl4 binary... Details
Journal of chemistry, 11th 2003
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Comparison of dft and hfc studies on molecular and gold surface interactions
From the first point of view, the geometric structure of the four, four, two gillbiphenyl molecules has been optimized using the density general message theory and the hartley focker method, respectively, to calculate the electron structure and to discuss the interaction of the molecule with the gold surface. The results show that in describing molecules..
Journal of atomic and molecular physics, 03/03
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