Zobrazeno 1 - 10
of 5 431
pro vyhledávání: '"D. R. Salahub"'
Autor:
Paul D. Lickiss
Publikováno v:
Applied Organometallic Chemistry. 11:633-633
Autor:
J. Reinhold
Publikováno v:
Crystal Research and Technology. 25:624-624
Autor:
Lickiss, Paul D.
Publikováno v:
Applied Organometallic Chemistry; July 1997, Vol. 11 Issue: 7 p633-633, 1p
Autor:
Lickiss, Paul D.
Publikováno v:
Applied Organometallic Chemistry; July 1997, Vol. 11 Issue: 7 p633-633, 1p
Publikováno v:
Physical chemistry chemical physics : PCCP. 18(16)
We report density functional theory (DFT) calculations of the interactions of both Ni adsorbate and substitutional dopant with the ceria (110) and (100) surfaces to explain the origin of the activity of Ni/ceria catalysts. Our results indicate that t
Autor:
R. P. Messmer, D. R. Salahub
Publikováno v:
International Journal of Quantum Chemistry. 10:183-191
Results of calculations using the SCF-Xα-SW method are presented and discussed for the following systems: (1) the ozone molecule, (2) clusters of 5, 9, and 25 aluminum atoms and the interaction of an oxygen atom with such clusters as a model for oxy
Autor:
Cai, Wanqing1 (AUTHOR) wqcai@smbu.edu.cn, Li, Wansi2 (AUTHOR), Song, Xiaoge2 (AUTHOR), Zheng, Xiujie1 (AUTHOR), Guo, Hao1 (AUTHOR), Lin, Chengwei3 (AUTHOR), Yang, Dezhi3 (AUTHOR), Ma, Dongge3 (AUTHOR), Ng, Maggie2 (AUTHOR), Tang, Man‐Chung2 (AUTHOR) kobetang2021@sz.tsinghua.edu.cn
Publikováno v:
Advanced Science. 11/20/2024, Vol. 11 Issue 43, p1-10. 10p.
Autor:
Ronchi, Rodrigo M.1 (AUTHOR), Halim, Joseph1 (AUTHOR) joseph.halim@liu.se, Chen, Ningjun1 (AUTHOR), Persson, Per O. Å.2 (AUTHOR), Rosen, Johanna1 (AUTHOR) johanna.rosen@liu.se
Publikováno v:
Small Science. Oct2024, Vol. 4 Issue 10, p1-8. 8p.
Autor:
Zeng X; College of Mathematics and Computer Science, Dali University, Dali, China., Feng PK; College of Mathematics and Computer Science, Dali University, Dali, China., Li SJ; Department of Endemic Diseases, Yunnan Institute of Endemic Diseases Control and Prevention, Dali, China., Lv SQ; Institute of Surveying and Information Engineering, West Yunnan University of Applied Science, Dali, China., Wen ML; State Key Laboratory for Conservation and Utilization of Bio-Resources in Yunnan, Yunnan University, Kunming, China., Li Y; College of Mathematics and Computer Science, Dali University, Dali, China.
Publikováno v:
Journal of computational chemistry [J Comput Chem] 2024 Dec 15; Vol. 45 (32), pp. 2825-2834. Date of Electronic Publication: 2024 Aug 27.
Publikováno v:
The Journal of Physical Chemistry A. 104:2384-2395
The electronic structure of solvated hydroxide complexes ((OH)- H2O)n, n = 1−3, is studied in detail using density functional theory (DFT), MP2, and Born−Oppenheimer-Molecular Dynamics (BOMD) approaches. Several nonlocal functionals of the GGA an