Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Shoufu Pan"'
Publikováno v:
Journal of Russian Laser Research. 32:99-105
We calculate multireference configuration-interaction wavefunctions and the potential-energy curves for the \( {B^3}\Sigma_u^{-} \) and \( {X^3}\Sigma_g^{-} \) states of the collision-free S2 molecule and the T-shape collision complex S2–He using c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::90bd050fdcc7aa741e62c7ef5a226fe8
https://doi.org/10.1007/s10946-011-9194-2
https://doi.org/10.1007/s10946-011-9194-2
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 906:1-5
Using B3PW91/6-31+G(3d) method based on the density functional theory (DFT) we have investigated the potential energy hypersurface (PES) of hexasulphur (S(6)). Eight stable isomeric structures are located and connected by eight transition states on t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0c9d220e1ddad551d36ab16186928697
https://doi.org/10.1016/j.theochem.2009.03.023
https://doi.org/10.1016/j.theochem.2009.03.023
Publikováno v:
Chinese Physics. 16:1952-1955
B3LYP level density functional theory (DFT) and multiconfiguration self-consistent-field (MCSCF) level ab initio method calculations have been performed on the basis of relativistic effective core potentials to investigate the nature of EuC and EuC2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::95226bb7212fce2a319579167bf38ad9
https://doi.org/10.1088/1009-1963/16/7/024
https://doi.org/10.1088/1009-1963/16/7/024
Publikováno v:
The Journal of Physical Chemistry C. 111:4473-4476
We carried out the first-principle calculation on the basis of density functional theory (DFT) to investigate the effect of introducing C35B to the vicinity of a stable C35B−H2 system. The results indicate that C35B approaching C35B−H2 is an ener
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f94857276504e5fabc5e71705ca94aec
https://doi.org/10.1021/jp068723d
https://doi.org/10.1021/jp068723d
Autor:
Jing Yang, Shoufu Pan, Zhigang Wang, Gang Wang, Mingxing Jin, Shaowu Lv, MingGuang Yao, Wei-Qi Li
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 767:95-101
Two possible dissociation channels accompanied with hydrogen transfer between the three functional groups of nicotine are investigated using CBS-4M method based on geometry and ZPE calculation of UB3LYP/6-31+G(d,p). The results indicate that the diss
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::15dfcc780ca9b6349511dae241fcc83c
https://doi.org/10.1016/j.theochem.2006.05.009
https://doi.org/10.1016/j.theochem.2006.05.009
Publikováno v:
Journal of Computational Chemistry. 26:1279-1283
The symmetry of the C 2 0 cage is studied based on the intrinsical relationship among point groups (Bradley, C. J.; Cracknell, A. P. The Mathematical Theory of Symmetry in Solids; Claredon Press: Oxford, 1972). The structure of the C 2 0 cage with I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e3e74cecf410761299cf35477b0566d
https://doi.org/10.1002/jcc.20268
https://doi.org/10.1002/jcc.20268
Autor:
Zichun Le, Shoufu Pan
Publikováno v:
Optics Communications. 159:285-292
A theoretical method based on quantum scattering theory is presented to evaluate the performances of 2-D focusing multilayer reflection circular zone plate. The numerical application results of a 2-D focusing multilayer reflection circular zone plate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ba6027bc342864dc482c19abd2767a8
https://doi.org/10.1016/s0030-4018(98)00583-5
https://doi.org/10.1016/s0030-4018(98)00583-5
Autor:
Yonggang Zou, Yuanyuan Hou, Mingxing Jin, Tian Cui, Bertil Sundqvist, Bo Zou, Shoufu Pan, Mingguang Yao, Bingbing Liu, Zhigang Wang, Guangtian Zou, Shidan Yu, Wang Lin
Publikováno v:
Physical Review B. 78
Raman spectra of single-walled carbon nanotubes (SWNTs) with diameters of 0.6-1.3 nm have been studied under high pressure. A "plateau" in the pressure dependence of the G-band frequencies was observed in all experiments, both with and without pressu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::494b00c31a7b4c88304b26d631372e74
https://doi.org/10.1103/physrevb.78.205411
https://doi.org/10.1103/physrevb.78.205411
Publikováno v:
Journal of Computational Chemistry; 2005, Vol. 26 Issue 12, p1279-1283, 5p, 2 Diagrams, 2 Charts, 3 Graphs
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