AIMC Topic: Coordination Complexes

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Post ferric-substitution detection method optimization for Ni(II)-organic complexes measurement: Simulation, experimentation, and modeling.

Environmental monitoring and assessment
Nickel (Ni(II)) complexes, especially those formed with strong ligands such as ethylenediaminetetraacetic acid (EDTA), are difficult to quantify due to their low environmental concentrations and weak ultraviolet (UV) absorbance. These characteristics...

Understanding the Role of Noncovalent Interactions in Gas Sensing with Metal-Coordinated Complexes (MCCs).

Topics in current chemistry (Cham)
Gas sensing is vital for environmental monitoring, safety, and healthcare. This review highlights the role of noncovalent interactions, hydrogen bonding, π-π stacking, and electrostatic forces in enhancing the sensitivity and selectivity of metal-coo...

High-Throughput Prediction of Metal-Embedded Complex Properties with a New GNN-Based Metal Attention Framework.

Journal of chemical information and modeling
Metal-embedded complexes (MECs), including transition metal complexes (TMCs) and metal-organic frameworks (MOFs), are important in catalysis, materials science, and molecular devices due to their unique metal atom centrality and complex coordination ...

Artificial Neural Network-Based Validation, DFT, Thermal and Biological Evaluation of 4-Aminoantipyrine-Derived Ru(III) Complexes.

Applied biochemistry and biotechnology
New methodologies have been evaluated for validating analytical characterization with artificial neural networks (ANNs). Compared to previous machine learning models, these provide more accurate and automated results with high testing accuracy. The S...

Adsorption simulation of 2,4-D pesticide on novel zinc-based 2-amino-4-(1H-1,2,4-triazole-4-yl)benzoic acid coordination complexes using machine learning approach.

Environmental science and pollution research international
The capacity of zinc-based 2-amino-4-(1H-1,2,4-triazole-4-yl)benzoic acid coordination complex (Zn(NH-TBA)) and modified Zn(NH-TBA)COMe complex for removal of 2,4-dichlorophenoxyacetic acid (2,4-D) from aqueous solutions was investigated through adso...

Machine Learning-Based Prediction of Reduction Potentials for Pt Complexes.

Journal of chemical information and modeling
Some of the well-known drawbacks of clinically approved Pt complexes can be overcome using six-coordinate Pt complexes as inert prodrugs, which release the corresponding four-coordinate active Pt species upon reduction by cellular reducing agents. Th...

Modeling Zinc Complexes Using Neural Networks.

Journal of chemical information and modeling
Understanding the energetic landscapes of large molecules is necessary for the study of chemical and biological systems. Recently, deep learning has greatly accelerated the development of models based on quantum chemistry, making it possible to build...

Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning.

Chemical reviews
Transition-metal complexes are attractive targets for the design of catalysts and functional materials. The behavior of the metal-organic bond, while very tunable for achieving target properties, is challenging to predict and necessitates searching a...

Photoelectrochemical biosensor for protein kinase A detection based on carbon microspheres, peptide functionalized Au-ZIF-8 and TiO/g-CN.

Talanta
In this work, a novel and sensitive photoelectrochemical (PEC) strategy was designed for protein kinase A (PKA) detection, comprising carbon microsphere (CMS) modified ITO electrode, TiO as the phosphate group recognition material and graphite-carbon...

Automated Whole-Body Bone Lesion Detection for Multiple Myeloma on Ga-Pentixafor PET/CT Imaging Using Deep Learning Methods.

Contrast media & molecular imaging
The identification of bone lesions is crucial in the diagnostic assessment of multiple myeloma (MM). Ga-Pentixafor PET/CT can capture the abnormal molecular expression of CXCR-4 in addition to anatomical changes. However, whole-body detection of doze...