962 resultados para Ab initio simulations

Characterization of protonated formamide-containing clusters by infrared spectroscopy and ab initio calculations. II.Hydration of formamide in the gas phase

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Multiphoton ionization and ab initio calculation studies of the hydrogen-bonded clusters C4H5N-(H2O)n

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Ab initio / Rice-Ramsperger-Kassel-Marcus approach to carbon nitride formation: CH3NH2 decomposition

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An effective scheme for selecting basis sets for ab initio calculations

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Ab initio study of the reaction: H+SO2→HO+SO 反应H+SO2→HO+SO的从头算研究

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The formation of the cluster ions NH5+ and (NH3)2H2+ and ab initio calculation study of their structures

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Ab initio and density functional theory study on the geometries; energies;and vibrational spectra of the conformations of 3-methyl-3-penten-2-one

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Ab initio and RRKM calculations of o-benzyne pyrolysis 邻苯基热解的从头及RRKM计算

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AB initio study of NH3-CH3OH neutral and ionic clusters NH3-CH3OH及其离子的从头计算研究

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Unimolecular pyrolysis mechanisms of monothioformic and dithioformic acids.An ab initio study and evaluation of rate constant

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Ab initio Effective potantial Calculation on γ-Mo2N-thiophene systems.

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用ab从头计量方法研究SF 自由基的电子光谱 AB INITIO STUDY OF THE ELECTRONIC SPECTRUM OF THE SF RADICAL

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二氯代卡宾CCL2电子光谱的从关算研究 Ab initio study of the electronic spectrum of dochlorocarbene CCL2

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CCS自由基四个低位电子态的从计算 Ab initio study of four lowlying electronic states of the CCS molecule

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Ab initio and kinetic calculations for the reaction of Cl with SiHnCl4-n (n=1;2;3;4)

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