Zobrazeno 1 - 10
of 48
pro vyhledávání: '"Qiwen Teng"'
Publikováno v:
Bulletin of the Chemical Society of Ethiopia, Vol 23, Iss 1, Pp 77-83 (2009)
The electronic structures of a series of triarylborane derivatives were studied using the AM1 method and density function theory (DFT) at B3LYP/6-31G(d) level. Based on the B3LYP/6-31G(d) optimized geometries, the electronic spectra, IR and 13C NMR s
Externí odkaz:
https://doaj.org/article/abe09d4584b4425b9d111c72eed9f3f7
Publikováno v:
Bulletin of the Chemical Society of Ethiopia, Vol 21, Iss 2, Pp 263-270 (2007)
A theoretical study on hydrogen-bonded complex 1 formed by anthyridone (monomer A) and 2,6-diaminopyridine-3,5-dialdehyde (monomer B) was performed using the AM1 method to obtain its binding energy. A series of complexes 2 to 9 were designed by chang
Externí odkaz:
https://doaj.org/article/e64ed1b333454f00889e68c28ebbd237
Publikováno v:
Bulletin of the Chemical Society of Ethiopia, Vol 21, Iss 3, Pp 419-426 (2007)
Semiempirical AM1 and INDO/CIS methods were used to study the structures and spectroscopy of hydrogen bonded complexes formed by the oligophenyleneethynylene (monomer A) with isophthalic acid (monomer B). The binding energies of the complexes are low
Externí odkaz:
https://doaj.org/article/76c8a87944d640b0bc8bad6433ea2768
Publikováno v:
Bulletin of the Chemical Society of Ethiopia, Vol 21, Iss 3, Pp 427-435 (2007)
The interaction of dopamine with adenine and guanine were studied at the Hartree-Fock level theory. The structural and vibrational properties of dopamine-4-N7GUA and dopamine-4-N3ADE were studied at level of HF/6-31G*. Interaction energies (ΔE) were
Externí odkaz:
https://doaj.org/article/2e19ba424ee945eeb03853f87d667340
Publikováno v:
Journal of the Serbian Chemical Society, Vol 72, Iss 4, Pp 375-382 (2007)
Ab initio methods were used to study the binding energies of non-bonded complexes formed by melamine and cyclotrione, with the STO-3G, 3-21G and 6-31G (d) basis sets. The electronic spectra were computed using the INDO/CIS method, and the IR spectra,
Externí odkaz:
https://doaj.org/article/b28d5868d6614449922060a49d221d72
Publikováno v:
Russian Journal of Physical Chemistry A. 92:2718-2722
The theoretical binding energies of the complexes formed by polysiloxanes with aniline and chlorophenol acetates were calculated at B3LYP/6-31G(d, p) level after the basis set superposition error (BSSE) based on B3LYP/6-31G(d) optimized geometries. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3c80590cc27d1688f78cbe5b9bad2c24
https://doi.org/10.1134/s0036024418130125
https://doi.org/10.1134/s0036024418130125
Publikováno v:
Russian Journal of Physical Chemistry A. 89:1041-1046
The binding affinities of the tetra-tetrazole macrocycle to organic contaminants were studied using density function theory (DFT) at B3LYP/6-31G(d, p) level after the basis set superior error (BSSE). The host molecule shows the binding affinity to th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7591870944a2c6f687cd22ce7d75f9c2
https://doi.org/10.1134/s0036024415060357
https://doi.org/10.1134/s0036024415060357
Publikováno v:
Computational and Theoretical Chemistry. 986:1-5
The proton conductivity of sulfonated poly(aryl ether ketones) (SPEK) has been found experimentally. A series of sulfonated oligo(aryl ether ketones) (SOEK) are designed so that the proton conductivity of SPEK can be simulated by the extrapolation. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7bc121c01b6911e58d35aa4e249b9d7f
https://doi.org/10.1016/j.comptc.2012.01.031
https://doi.org/10.1016/j.comptc.2012.01.031
Publikováno v:
Open Chemistry, Vol 8, Iss 3, Pp 587-593 (2010)
The equilibrium geometries and electronic structures of a series of SWCNTs doped with a silicon atom were studied by using density function theory (DFT). The most stable doping site of silicon predicted at B3LYP/6-31G(d,p) level was located near the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fa991caa22418b2fb95f21bb751538e3
https://doaj.org/article/66d76acebdf54e1891fe5f6ec21b01be
https://doaj.org/article/66d76acebdf54e1891fe5f6ec21b01be
Publikováno v:
Chinese Journal of Chemistry. 27:1687-1691
Poly(4-vinylpyridine) was determined to possess conductivity in the experiment. In order to understand properties of the polymer, a series of 4-vinylpyridine oligomers were designed. The structures of these oligomers were optimized using density func
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eab79925e4dd22333506e39921e4a6b7
https://doi.org/10.1002/cjoc.200990283
https://doi.org/10.1002/cjoc.200990283