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Carbonyl-Modulated Lowest Unoccupied Molecular Orbital Energy Directs Machine Learning-Assisted Screening of Electrolyte Additives Toward Ultra-Stable Zinc Metal Anodes. [PDF]

Adv Mater
Zhang L, Bi S, Liu X, Sun Q, Lu X, Cheng H.   +5 more
europepmc   +1 more source

Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

Journal of Mathematical Chemistry, 2014
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Jorge Ignacio Martínez-Araya
exaly   +4 more sources

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Quantifying electro/nucleophilicity by partitioning the dual descriptor

Journal of Computational Chemistry, 2015
Translating local electro/nucleophilicities into the language of reactive sites is an appealing theoretical challenge that could be conducive to strengthen the collaborative dialogue between experimentalists and quantum chemists. The usual schemes for such condensation, relying on atomic charges, may however lead to important information loss, due to a
Vincent Tognetti, Christophe Morell
exaly   +4 more sources

Deep Local Feature Descriptor Learning With Dual Hard Batch Construction

IEEE Transactions on Image Processing, 2020
Local feature descriptor learning aims to represent distinctive images or patches with the same local features, where their representation is invariant under different types of deformation. Recent studies have demonstrated that descriptor learning based on Convolutional Neural Network (CNN) is able to improve the matching performance significantly ...
Ling Guan, Lin Qi, Song Wang
exaly   +3 more sources

Orbital-Weighted Dual Descriptor for the Study of Local Reactivity of Systems with (Quasi-) Degenerate States

The Journal of Physical Chemistry A, 2019
An alternative response function, based on the dual descriptor in terms of Koopmans' approximation, is hereby proposed for the description of chemical reactivity in systems with (quasi-) degenerate frontier molecular orbitals. This descriptor is constructed from Fukui functions that include contributions from different orbitals, i.e., orbital-weighted ...
Ricardo Pino-Rios, Diego Inostroza, Gloria Cárdenas-Jirón, William Tiznado   +3 more
openaire   +3 more sources

Correlating the site selectivity of protonation in some ambidentate molecules in terms of the dual descriptor

The European Physical Journal D, 2012
The physico-chemical process of protonation is associated with the energy lowering phenomenon. For ambivalent molecules having more than one lone pairs at different sites, the protonation occurs preferentially. Preferred site of protonation is an important physico-chemical input in suggesting and modeling reaction mechanism involving such molecules ...
S. K. Rajak, D. C. Ghosh
openaire   +2 more sources

Toward Rational Design of Dual-Metal-Site Catalysts: Catalytic Descriptor Exploration

ACS Catalysis, 2022
Hujun Shen, Yi Luo, Jun Jiang
exaly   +2 more sources

Condensed-to-bond dual descriptor for the analysis of electron density rearrangement in π-conjugated compounds

Journal of Mathematical Chemistry
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Ricardo Pino Rios
exaly   +2 more sources

The dual descriptor potential

Journal of Mathematical Chemistry
exaly   +2 more sources