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Why iron? A spin-polarized conceptual density functional theory study on metal-binding specificity of porphyrin.
Feng XT, Yu JG, Liu RZ, Lei M, Fang WH, De Proft F, Liu S. Feng XT, et al. Among authors: liu rz, liu s. J Phys Chem A. 2010 Jun 3;114(21):6342-9. doi: 10.1021/jp102607d. J Phys Chem A. 2010. PMID: 20450212
In our previous work [Feng, X. T.; Yu, J. G.; Lei, M.; Fang, W. H.; Liu, S. B. J. Phys. Chem. B 2009, 113, 13381], conceptual density functional theory (CDFT) descriptors have been applied to understand the metal-binding specificity of porphyrin. ...
In our previous work [Feng, X. T.; Yu, J. G.; Lei, M.; Fang, W. H.; Liu, S. B. J. Phys. Chem. B 2009, 113, 13381], conceptual …
Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle.
Liu S, Govind N, Pedersen LG. Liu S, et al. J Chem Phys. 2008 Sep 7;129(9):094104. doi: 10.1063/1.2976767. J Chem Phys. 2008. PMID: 19044862 Free PMC article.
Continuing our recent endeavor, we systematically investigate in this work the origin of internal rotational barriers for small molecules using the new energy partition scheme proposed recently by one of the authors [S. B. Liu, J. Chem. Phys. 126, 244103 (2007)], wh …
Continuing our recent endeavor, we systematically investigate in this work the origin of internal rotational barriers for small molecules us …
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