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The Dual Descriptor Reveals the Janus–Faced Behaviour of Diiodine [PDF]

Frontiers in Chemistry, 2022
The Janus–faced ligand behavior of diiodine (I2) was evidenced after applying the dual descriptor (DD or second-order Fukui function), thus providing additional support to the work performed by Rogachev and Hoffmann in 2013.
Jorge Ignacio Martínez-Araya
exaly   +6 more sources

Person Re-Identification Method Based on Dual Descriptor Feature Enhancement [PDF]

Entropy, 2023
Person re-identification is a technology used to identify individuals across different cameras. Existing methods involve extracting features from an input image and using a single feature for matching.
Ronghui Lin, Rong Wang, Wenjing Zhang, Ao Wu, Yang Sun, Yihan Bi   +5 more
doaj   +4 more sources

Analysis of molecular and (di)atomic dual-descriptor functions and matrices [PDF]

Journal of Molecular Modeling, 2017
In this work, the dual-descriptor is studied in matrix form [Formula: see text] and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning method of the dual-descriptor matrix is proposed within the Hirshfeld-I atoms-in-molecule framework although it is easily ...
Diego R Alcoba, Alicia Torre, Luis Lain Perez   +2 more
exaly   +7 more sources

New Dual Descriptor for Chemical Reactivity

The Journal of Physical Chemistry A, 2004
In this paper, a new dual descriptor for nucleophilicity and electrophilicity is introduced. The new index is defined in terms of the variation of hardness with respect to the external potential, and it is written as the difference between nucleophilic and electrophilic Fukui functions, thus being able to characterize both reactive behaviors.
Morell, Christophe, Grand, André, Toro-Labbé, Alejandro   +2 more
openaire   +7 more sources

Establishing the Principal Descriptor for Electrochemical Urea Production via the Dispersed Dual‐Metals Anchored on the N‐Decorated Graphene

Advanced Science, 2022
Urea electrosynthesis under mild conditions starting from the adsorption of inert N2 molecules has brought out a promising alternative experimentally to conquer its huge energy consumption in industrial Haber‐Bosch process.
Min Zhang, Nian Zhao, Changyan Zhu
exaly   +2 more sources

Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential [PDF]

The Journal of Physical Chemistry A, 2009
The second-order response of the electron density with respect to changes in electron number, known as the dual descriptor, has been established as a key reactivity indicator for reactions like pericyclic reactions, where reagents accept and donate electrons concurrently.
Cárdenas, Carlos, Rabi, Nataly, Ayers, Paul W., Morell, Christophe, Jaramillo, Paula, Fuentealba Rosas, Patricio   +5 more
openaire   +4 more sources

Dog nose print matching with dual global descriptor based on Contrastive Learning

CoRR, 2022
Recent studies in biometric-based identification tasks have shown that deep learning methods can achieve better performance. These methods generally extract the global features as descriptor to represent the original image. Nonetheless, it does not perform well for biometric identification under fine-grained tasks.
Bin Li, Zhongan Wang, Nan Wu, Shuai Shi, Qijun Ma   +4 more
openaire   +4 more sources

Synergistic Regulation of Oxygen Reduction Activity on Antimonene via Transition Metal–Nonmetal Dual-Atom Doping [PDF]

Nanomaterials
Two-dimensional antimonene has recently emerged as a promising electrocatalytic platform; however, its oxygen reduction reaction (ORR) activity and modulation strategies remain largely unexplored.
Yusong Weng, Xin Zhao, Wentao Liang, Ming Wang, Wei Deng, Xuefei Liu   +5 more
doaj   +2 more sources

Building Block and Building Rule: Dual Descriptor Method for Biological Sequence Analysis [PDF]

Nature Precedings, 2008
AbstractThe emergence of “Systems Biology” in recent years highlights the systematic viewpoint of bio-system modeling. Building on such a background, Dual Descriptor Method, a generic methodology for biological sequence analysis is proposed. From a systematic perspective, Dual Descriptor is defined as a two element set of Composition Weight Map and ...
Bin-Guang Ma
openaire   +3 more sources

Combined Conceptual-DFT, Quantitative MEP Analysis, and Molecular Docking Study of Benzodiazepine Analogs

Orbital: The Electronic Journal of Chemistry, 2021
In the present work, a combined approach based on conceptual-DFT formalism and molecular docking simulations were performed to investigate the chemical reactivity of six Benzodiazepine analogs.
Rachida Djebaili, Nadjib Melkemi, Samir Kenouche, Ismail Daoud, Mohammed Bouachrine, Halima Hazhazi, Toufik Salah   +6 more
doaj   +3 more sources