Zobrazeno 1 - 10
of 105
pro vyhledávání: '"Kang-Nian Fan"'
Autor:
Shuang Zhao, Zhen-Hua Li, Wen-Ning Wang, Zhi-Pan Liu, Kang-Nian Fan, Yaoming Xie, Schaefer, Henry F.
Publikováno v:
Journal of Chemical Physics; 5/14/2006, Vol. 124 Issue 18, p184102, 10p, 1 Diagram, 9 Charts, 2 Graphs
Publikováno v:
Journal of Chemical Physics; 4/8/2005, Vol. 122 Issue 14, p144701, 8p, 3 Diagrams, 4 Charts, 2 Graphs
Publikováno v:
Journal of Chemical Theory and Computation. 9:1992-1999
The divide-and-conquer (DC) scheme, the most popular linear-scaling method, is very important in the quantum mechanics computation of large systems. However, when a chemical system is divided into subsystems, its covalent bonds are often broken and t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a79028cd6cd15ee3206ee525d6313c66
https://doi.org/10.1021/ct300850q
https://doi.org/10.1021/ct300850q
Publikováno v:
Journal of the American Chemical Society. 134:17592-17598
The pursuit of modern sustainable chemistry has stimulated the development of innovative catalytic processes that enable chemical transformations to be performed under mild and clean conditions with high efficiency. Herein, we report that gold nanopa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::03b6c88d1277f7e30b777ada93668995
https://doi.org/10.1021/ja3066978
https://doi.org/10.1021/ja3066978
Publikováno v:
Angewandte Chemie. 123:10398-10402
The ligand-free Ir/TiO2 nanocluster catalyst allows for the synthesis of various quinolines (III) under mild conditions.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a4eefdeaf860225191718448e947bd7
https://doi.org/10.1002/ange.201104089
https://doi.org/10.1002/ange.201104089
Direct One‐Pot Reductive N‐Alkylation of Nitroarenes by using Alcohols with Supported Gold Catalysts
Publikováno v:
Chemistry – A European Journal. 17:7172-7177
The formation of C N bonds is one of the most important transformations in chemistry because nitrogen-containing compounds, particularly amines and their derivatives, are versatile building blocks for various organic molecules and essential precursor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad7513aeb7f939cc06a6993d1df9e50f
https://doi.org/10.1002/chem.201100393
https://doi.org/10.1002/chem.201100393
Publikováno v:
Inorganic Chemistry. 50:4301-4306
This paper reports for the first time that under ammonia atmosphere, ammonia borane (AB) reversibly absorbs up to at least 6 equiv of NH(3), forming liquid AB(NH(3))(n) (n = 1-6) complexes at 0 °C. Reasonable structures for AB(NH(3))(n) were identif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f869422ecfe006056098b474efe9cc2c
https://doi.org/10.1021/ic200373g
https://doi.org/10.1021/ic200373g
Publikováno v:
Advanced Synthesis & Catalysis. 353:281-286
A highly chemo- and regioselective reduction of a wide diversity of aromatic nitro compounds to the corresponding amines has been achieved by a combination of gold nanoparticles supported on titania and ammonium formate (HCOONH 4 ) in ethanol at room
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::69ede9140a2dda335cbc07eb42dbf4c7
https://doi.org/10.1002/adsc.201000621
https://doi.org/10.1002/adsc.201000621
Publikováno v:
Chemistry - A European Journal. 15:11833-11836
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38179d26817650ee81e663ecbc9d86d3
https://doi.org/10.1002/chem.200901261
https://doi.org/10.1002/chem.200901261
Autor:
Wenning Wang, Yaoming Xie, Zhen Hua Li, Xiao Ming Cao, Henry F. Schaefer, Zhi-Pan Liu, Guo Liang Song, Kang Nian Fan
Publikováno v:
Journal of Chemical Theory and Computation. 4:2049-2056
A local hybrid divide-and-conquer method (LHDC) which combines the high accuracy of sophisticated wave function theory (WFT) methods and the low cost of density functional theory (DFT) has been proposed for computational studies of medium and large m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40b939fe3b4ecc7993375a1d1268a868
https://doi.org/10.1021/ct800265p
https://doi.org/10.1021/ct800265p