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Journal of Computational Chemistry|August 14, 2023
Growth pattern and electronic and magnetic properties of Cr-doped silver clustersYu-Sheng Xu, Dong Die, Ben-Xia ZhengJournal of Computational Chemistry|September 25, 2023
The stability of oxygen-centered radicals and its response to hydrogen bonding interactionsVasilii Korotenko, Hendrik ZipseJournal of Computational Chemistry|September 14, 2023
The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energyKimihiko Hirao, Takahito Nakajima, Bun Chan, et al.Journal of Computational Chemistry|February 23, 2008
Adsorption of benzene, fluorobenzene and meta-di-fluorobenzene on Cu(110): a computational studyL A Zotti, G Teobaldi, K Palotás, et al.Journal of Computational Chemistry|March 8, 2007
Can an OH radical form a strong hydrogen bond? A theoretical comparison with H2OChin-Hung Lai, Pi-Tai ChouJournal of Computational Chemistry|March 8, 2007
Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methodsA V Larin, W J Mortier, D P VercauterenJournal of Computational Chemistry|April 29, 2009
DFT study of the carbon- and nitrogen-pivot lariat crown ethers and their complexes with alkali metal cations: Na(+), K(+)Xiaoyan Zheng, Xueye Wang, Shanfeng Yi, et al.Journal of Computational Chemistry|June 7, 2008
Steric repulsions, rotation barriers, and stereoelectronic effects: a real space perspectiveA Martín Pendás, M A Blanco, E FranciscoJournal of Computational Chemistry|April 30, 2008
Photoionization cross sections with optimized orbital exponents within the complex basis function methodMasato Morita, Satoshi YabushitaJournal of Computational Chemistry|July 17, 2008
A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO2(-)Edmond P F Lee, Daniel K W Mok, Foo-Tim Chau, et al.Pageof 598