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TUNCUR: Sequential codes for semiempirical quantum-chemical calculations of tunneling current in TUNCUR codes are provided by sequential programs CLUSTER-Z1 and CLUSTER-Z2 that perform HF SCF semi-empirical
Structure of the stereoisomers of tetrasubstituted p-t-butylcalix[4]arene containing a morpholine fragment: Data of 1D and 2D (NOESY) NMR spectroscopy modeling (semiempirical quantum-chemical PM3 calculations). Characteristic cross-peaks for each conformer
Calibrating optical spectra using machine learning algorithms relatively small data set can improve the results of semi-empirical methods and obtain absorption spectra
Stepwise computational synthesis of fullerene C60 derivatives. Fluorinated fullerenes C60F2k symmetry Hartree-Fock (UBS HF) approach implemented in semiempirical codes based on the AMI technique
Virtual vibrational spectrometer for sp2 carbon clusters. 2. Fullerene C60 and its isomers is provided by a virtual vibrational spectrometer HF Spectrodin exploiting semi-empirical Hartree
Virtual Vibrational Spectrometry of Stable Radicals—Necklaced Graphene Molecules-formed using the virtual vibrational spectrometer HF Spectrodyn that exploits semiempirical Har
Structure of the stereoisomers of tetrasubstituted p-t-butylcalix[4]arene containing a morpholine fragment: Data of 1D and 2D (NOESY) NMR spectroscopy modeling (semiempirical quantum-chemical PM3 calculations). Characteristic cross-peaks for each conformer
Study of the structure of p-tert-butyl-substituted thiacalix[4]arenes containing amide fragment by one- and two-dimensional NMR spectroscopy of computational simulation (semiempirical quantum-chemical calculations, method PM3). Compound I was found
One- and two-dimensional NMR study of structure of 1,2-disubstituted p-tert-butylthiacalix[4]arene containing amide fragment numerical simulation (semi-empirical quantum-chemical calculations, PM3 method). Compound I was found
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