Zobrazeno 1 - 10
of 27
pro vyhledávání: '"Yaw-Shun Hong"'
Publikováno v:
Journal of Molecular Modeling. 19:3705-3717
This study uses the Gaussian 03 program and density functional theory B3LYP with three basis set methods-[B3LYP/6-311+G(d,p), B3LYP/6-31+G(2d,p), and B3LYP/6-31G(d,p)]-to model the highly energetic ionic compound diguanidinium 5,5'-azotetrazolate (GZ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96381c9afd7b264d651d33fad63fae13
https://doi.org/10.1007/s00894-013-1903-z
https://doi.org/10.1007/s00894-013-1903-z
Publikováno v:
Journal of Polymer Research. 23
In this study, silicon carbide powders were manufactured successfully by the method of preheating combustion synthesis in nitrogen atmosphere where it was introduced into an epoxy resin to produce a microwave absorber. The structure of the silicon ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::930a0698f1e0757a8168beda1ea75c2b
https://doi.org/10.1007/s10965-016-0974-9
https://doi.org/10.1007/s10965-016-0974-9
Publikováno v:
Materials Science and Engineering: B. 143:1-6
Microwave absorbents with core–shell structure of Mn1−xZnxFe2O4–polyaniline have been synthesized by the polymerization of aniline in the aqueous solution of aniline in the presence of surfactant NaDS and the nano-particle size powder of Mn1−
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f1cc925199b036033e80a94c1ffcce2
https://doi.org/10.1016/j.mseb.2007.06.029
https://doi.org/10.1016/j.mseb.2007.06.029
Publikováno v:
Journal of the Chinese Chemical Society. 53:519-530
Density-functional theory method (DFT) B3LYP/6-311++G(3df,2pd) and Moller-Plesset perturbation method (MP2) MP2/6-311++G(3df,2pd) of Gaussian 03 were selected for the theoretical study of weakly bound CO 2 ---HF complex. In addition to the well-known
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::85c783a1849887b4af384a7498d04b5e
https://doi.org/10.1002/jccs.200600069
https://doi.org/10.1002/jccs.200600069
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 760:219-227
In this investigation, reaction channels of weakly bound complexes CO2⋯HF, CO2⋯HF⋯H2O, CO2⋯HF⋯NH3, CO2⋯HF⋯CH3OH, CO2⋯HF⋯NH2CH3, CO2⋯HF⋯NH(CH3)2 and CO2⋯HF⋯N(CH3)3 systems were studied at the B3LYP/6-311++G(3df,2pd) level. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::377301274038b1a46ebdb242c0024bbe
https://doi.org/10.1016/j.theochem.2005.11.032
https://doi.org/10.1016/j.theochem.2005.11.032
Theoretical influence of third molecule on reaction channels of weakly bound complex CO2… HF systems
Publikováno v:
International Journal of Quantum Chemistry. 106:1640-1652
In this investigation, reaction channels of weakly bound complexes CO 2 ···HF, CO 2 ···HF···NH 3 , CO 2 ···HF···H 2 O and CO 2 ···HF···CH 3 OH systems were established at the B3LYP/6-311++G(3df,2pd) level, using the Gaussian 98 p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::775c7582b026ca49ae277e1aa1411ab9
https://doi.org/10.1002/qua.20906
https://doi.org/10.1002/qua.20906
Publikováno v:
Microwave and Optical Technology Letters. 48:449-453
The design of an FSS screen constructed using a circular fractal configuration to implement a broadband microwave absorber is presented in this paper. The decrement method is used to measure the microwave absorber's reflective response. The reflectiv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5c34f4d29e5f49d8e1dd28459f4b3d16
https://doi.org/10.1002/mop.21376
https://doi.org/10.1002/mop.21376
Publikováno v:
Journal of the Chinese Chemical Society. 52:853-861
Weakly bound dimer complexes FH-CO and FH-OC were investigated using various ab initio and density function theory (DFT) methods. This study compares the strengths of the H-C H-bond in FH-CO and the H-O H-bond in FH-OC. The energy difference between
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d2056d3c168ad354214cf4997281c4c
https://doi.org/10.1002/jccs.200500120
https://doi.org/10.1002/jccs.200500120
Publikováno v:
International Journal of Quantum Chemistry. 102:239-249
The ANTO molecular system, which comprises the energetic compound 3-nitro-1,2,4-triazole-5-one (NTO, with its two lowest-energy conformers L1 and L2), ammonia (NH3), and water (H2O) molecules, is introduced for a theoretical survey of corresponding g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a82f11845c0127c71b7b34f03fb96b85
https://doi.org/10.1002/qua.20368
https://doi.org/10.1002/qua.20368
Publikováno v:
International Journal of Quantum Chemistry. 103:198-214
This investigation conducted reaction channels of weakly bound complexes CO 2 ...HF, CO 2 ...HF...NH 3 , CO 2 ...HF...NH 2 CH 3 , CO 2 ...HF...NH(CH 3 ) 2 , and CO 2 ...HF...N(CH 3 ) 3 systems, using the Gaussian 98 package at the B3LYP/6-311++G(3df,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5c0a42703fc9c410506b3419e9ba45e8
https://doi.org/10.1002/qua.20502
https://doi.org/10.1002/qua.20502