Theoretical, Quantum and Computational Chemistry—2nd Edition

Topic Information

Dear Colleagues,

Theory and computation are crucial parts of modern chemical research since they drive and stimulate investigations by proposing testable hypotheses, as well as providing explanations for chemical observations in terms of fundamental principles. Theoretical, quantum, and computational chemistry are based on a rigorous mathematical or simulational approach to problems of chemical, physical, or biological interest. The following Topic is focused on advances in the fundamental research and application of theoretical, quantum, and computational chemistry.

Submissions concerning, but not limited to, the following general areas are encouraged:

• Bioanalytical sciences; 
• Chemical reactivity simulation; 
• D and f-element molecular magnetism modelling; 
• Density functional theory; 
• Theoretical spectroscopy; 
• Femtochemistry; 
• Electronic structure theory; 
• Partition function for studying multimolecular systems; 
• Protein structure and function; 
• Atmospheric chemistry; 
• Nanotechnology; 
• Molecular quantum dynamics; 
• Quantum chemical topology; 
• Quantum mechanical study of inorganic molecular chemistry; 
• Quantum mechanics in biological processes.

Prof. Dr. Jorge Garza
Dr. Andrei L. Tchougréeff
Topic Editors

Keywords

Participating Journals

Journal Name	Impact Factor	CiteScore	Launched Year	First Decision (median)	APC
Chemistry chemistry	2.4	3.2	2019	17.2 Days	CHF 1800	Submit
International Journal of Molecular Sciences ijms	4.9	8.1	2000	16.8 Days	CHF 2900	Submit
Molecules molecules	4.2	7.4	1996	15.1 Days	CHF 2700	Submit
Quantum Reports quantumrep	-	3.3	2019	16.4 Days	CHF 1400	Submit
Symmetry symmetry	2.2	5.4	2009	17.3 Days	CHF 2400	Submit
Magnetochemistry magnetochemistry	2.6	3.9	2015	15.8 Days	CHF 2200	Submit

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Open AccessArticle

Molecular Design and Mechanism Study of Non-Activated Collectors for Sphalerite (ZnS) Based on Coordination Chemistry Theory and Quantum Chemical Simulation

by Xiaoqin Tang, Yilang Pan, Jianhua Chen and Ye Chen

Molecules 2024, 29(24), 5882; https://doi.org/10.3390/molecules29245882 - 13 Dec 2024

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Abstract

Sphalerite flotation is generally achieved by copper activation followed by xanthate collection. This study aims to propose a design idea to find novel collectors from the perspective of molecular design and prove the theoretical feasibility that the collector can effectively recover sphalerite without [...] Read more.

Sphalerite flotation is generally achieved by copper activation followed by xanthate collection. This study aims to propose a design idea to find novel collectors from the perspective of molecular design and prove the theoretical feasibility that the collector can effectively recover sphalerite without copper activation. To address this, 30 compounds containing different structures of sulfur atoms and different neighboring atoms were designed based on coordination chemistry. Twelve potential collectors were screened, and their properties and interactions with a hydrated sphalerite (110) surface were evaluated. Compound 27 (C₂H₄S₂²⁻) showed the greatest reactivity, suggesting that the double-coordination structure of two sulfhydryl groups is an effective molecular structure for direct sphalerite flotation. The DFTB+ and MD results demonstrate that 1,2-butanedithiol (C₄H₁₀S₂), having a similar coordination structure to compound 27, has the potential to replace the traditional reagent scheme of sphalerite flotation. The strong reagent–surface interaction is attributed to the overlap of Zn 3d with S 3p orbitals, the most negative electrostatic potential, the relatively high E_HOMO and low average local ionization energy, and the eliminated steric hindrance effect. It is expected that this study can provide a design idea for the targeted design and development of novel reagents for complex sulfide ore flotation. Full article

(This article belongs to the Topic Theoretical, Quantum and Computational Chemistry—2nd Edition)

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