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Dissecting molecular descriptors into atomic contributions in density functional reactivity theory.
Rong C, Lu T, Liu S. Rong C, et al. Among authors: liu s. J Chem Phys. 2014 Jan 14;140(2):024109. doi: 10.1063/1.4860969. J Chem Phys. 2014. PMID: 24437867
Proper descriptions at both molecular (global) and atomic (local) levels are equally important and illuminating. In this work, we make use of Bader's zero-flux partition scheme and consider atomic contributions for a few global reactivity descriptors in DFRT, including the …
Proper descriptions at both molecular (global) and atomic (local) levels are equally important and illuminating. In this work, we make use o …
Molecular acidity: A quantitative conceptual density functional theory description.
Liu S, Schauer CK, Pedersen LG. Liu S, et al. J Chem Phys. 2009 Oct 28;131(16):164107. doi: 10.1063/1.3251124. J Chem Phys. 2009. PMID: 19894927 Free PMC article.
Using electronic and reactivity properties, one can quantitatively estimate pKa values of acids. In a recent paper [S. B. Liu and L. G. Pedersen, J. Phys. Chem. A 113, 3648 (2009)], we employed the molecular electrostatic potential (MEP) on the nucleus and the sum o …
Using electronic and reactivity properties, one can quantitatively estimate pKa values of acids. In a recent paper [S. B. Liu …
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 …
78,287 results
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