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Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?
Journal of Mathematical Chemistry, 2014zbMATH Open Web Interface contents unavailable due to conflicting licenses.
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Molecular Electrostatic Potentials vs. DFT descriptors of reactivity
1996The Molecular Electrostatic Potential (MEP) is a reactivity descriptor that occupies an intermediate position: one reaction partner is considered explicitly, the second one being mimicked by a unit test charge, their interaction energy being evaluated without polarization or nuclear rearrangement effects.
Geerlings, Paul +3 more
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Structure prediction using reactivity descriptors
2023Ricardo Pino-Rios +5 more
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Perturbed reactivity descriptors in the grand canonical ensemble
Molecular Physics, 2023Maurizio A. Pantoja-Hernández +3 more
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Quantitative Characterization of Reactivity Descriptors of Nitrobenzofuroxan
Journal of Computational and Theoretical Nanoscience, 2009N. Latelli +3 more
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Prediction on molecular reactivity of enzymatic catalysis by the generalized reactivity descriptor
Chinese Science Bulletin, 2012DongXia ZHAO, ZhongZhi YANG, ZhenZhen XU
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Experimental Reactivity Descriptors of M-N-C Catalysts for the Oxygen Reduction Reaction
Electrochimica Acta, 2020Christian Candia-Onfray +2 more
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Theory-Guided Design of Catalytic Materials Using Scaling Relationships and Reactivity Descriptors
Nature Reviews Materials, 2019Felix Studt, Jinlong Gong, Shenjun Zha
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