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Publikováno v:
Acta Crystallographica Section E, Vol 65, Iss 7, Pp o1602-o1602 (2009)
The title compound, C14H11NO2S2, was synthesized by reaction of 2-(1,3-dithiolan-2-ylidene)-3-oxo-N-phenylbutanamide with N,N′-dimethylformamide dimethyl acetal in N,N′-dimethylformamide. The molecule exhibits a V-shaped conformation in the cryst
Externí odkaz:
https://doaj.org/article/7ee12f1ee1da40458f4f378200a9a47e
Autor:
Xi-Yun Hao, Xin Xu
Publikováno v:
Journal of Chemical Physics; 4/21/2007, Vol. 126 Issue 15, p154308, 7p, 5 Diagrams, 4 Charts
Autor:
Wei Chen, Zhi-Ru Li, Di Wu, Feng-Long Gu, Xi-Yun Hao, Bing-Qiang Wang, Ru-Jiao Li, Chia-Chung Sun
Publikováno v:
Journal of Chemical Physics; Dec2004, Vol. 121 Issue 21, p10489-10494, 6p, 3 Diagrams, 5 Charts
Autor:
Di Wu, Zhi-Ru Li, Joshua, Xi-Yun Hao, Joshua, Jalbout, A. F., Adamowicz, L., Ru-Jiao Li, L., Chia-Chung Sun
Publikováno v:
Journal of Chemical Physics; 1/15/2004, Vol. 120 Issue 3, p1330-1335, 6p, 3 Diagrams, 3 Charts
Publikováno v:
International Journal of Quantum Chemistry. 103:299-307
Using four basis bets, (6-311G(d,p), 6-31+G(d,p), 6-31++G(2d,2p), and 6-311++G(3df,3pd), the optimized structures with all real frequencies were obtained at the MP2 level for the dimers CH2OHF, CH2OH2O, CH2ONH3, and CH2OCH4. The structures of CH2OHF,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2b35d7b398347f82ffc6016b1e99c7c0
https://doi.org/10.1002/qua.20507
https://doi.org/10.1002/qua.20507
Autor:
Di Wu, Xi-Yun Hao, Chia-Chung Sun, Zhi-Ru Li, Wei Chen, Rujiao Li, Bing-Qiang Wang, Fenglong Gu
Publikováno v:
The Journal of Chemical Physics. 121:10489-10494
This work predicts the extraordinary hyperpolarizability of inorganic clusters: two water trimer anions. The first hyperpolarizabilities of (H2O-)(3) are considerable, beta(0)=1.715 x 10(7) a.u. for configuration A and beta(0)=1.129 x 10(7) a.u. for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60076ee3603e4148d0279a24d6baa961
https://doi.org/10.1063/1.1811609
https://doi.org/10.1063/1.1811609
Publikováno v:
The Journal of Physical Chemistry A. 108:2464-2468
The effects of intermolecular interaction on dipole moment (μ), the mean (α) and anisotropy (Δα) of the polarizability, and the first and second hyperpolarizabilities (β and γ, respectively) for four hydrogen bond dimers between two π-systems
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::01610c165f83a616d73f40e1a8f90b9d
https://doi.org/10.1021/jp035635+
https://doi.org/10.1021/jp035635+
Publikováno v:
The Journal of Physical Chemistry B. 108:3145-3148
A theoretical prediction of the nonlinear optical (NLO) properties of the hydrogen fluoride trimer anion (FH)2{e}(HF) reveals that this electron-solvated cluster possesses exceptionally large static first hyperpolarizability. Using the d-aug-cc-pVDZ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9059f519c21f60a4dbb0a5af88eac131
https://doi.org/10.1021/jp036808y
https://doi.org/10.1021/jp036808y
Publikováno v:
The Journal of Chemical Physics. 120:1330-1335
By the counterpoise-correlated potential energy surface method (interaction energy optimization), the structure of the pi H-bond complex FH cdots, three dots, centered FH . . . C4H4 . . . HF has been obtained at the second-order Møller-Plesset pertu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac018d51aa0255ba449870670bef0cdb
https://doi.org/10.1063/1.1623744
https://doi.org/10.1063/1.1623744