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The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure–reactivity equalization ansatz between the electronic sharing index and the charge transfer either in the additive or geometrical mean picture of bonding. On the other hand, the maximum hardness principle presents a relation with the chemical stability of the hardness concept. In light of the inverse relation between hardness and polarizability, the minimum polarizability principle has been proposed. Additionally, this review includes important applications of the chemical hardness concept to solid-state chemistry. The mentioned applications support the validity of the electronic structure principles regarding chemical hardness and polarizability in solid-state chemistry.

HighlightsAn eco-efficient synthetic route was developed to establish carbon superstructures with enhanced exposed nitrogen-rich active facets.The synergistic effect of the 3D interconnected superstructures and the high nitrogen-doping content endows the N-rich carbon superstructures (NCS-5) with not only increased potassium-ion storage capabilities but also superior rate and cycling performance.The regulation of the nitrogen doping types and morphology of NCS-5 is also discussed in detail based on the experiment results and density functional theory calculations.Potassium-ion batteries (PIBs) are attractive for grid-scale energy storage due to the abundant potassium resource and high energy density. The key to achieving high-performance and large-scale energy storage technology lies in seeking eco-efficient synthetic processes to the design of suitable anode materials. Herein, a spherical sponge-like carbon superstructure (NCS) assembled by 2D nanosheets is rationally and efficiently designed for K+ storage. The optimized NCS electrode exhibits an outstanding rate capability, high reversible specific capacity (250 mAh g−1 at 200 mA g−1 after 300 cycles), and promising cycling performance (205 mAh g−1 at 1000 mA g−1 after 2000 cycles). The superior performance can be attributed to the unique robust spherical structure and 3D electrical transfer network together with nitrogen-rich nanosheets. Moreover, the regulation of the nitrogen doping types and morphology of NCS-5 is also discussed in detail based on the experiments results and density functional theory calculations. This strategy for manipulating the structure and properties of 3D materials is expected to meet the grand challenges for advanced carbon materials as high-performance PIB anodes in practical applications.

HighlightsA novel heterostructured bimetallic Co/CoFe nanomaterial supported on nanoflower-like N-doped graphitic carbon (NC) is prepared through a strategy of coordination construction-cation exchange-pyrolysis.The Co/CoFe@NC exhibits high bifunctional activities with a remarkably small potential gap of 0.70 V between oxygen evolution reaction (OER) and oxygen reduction reaction (ORR), which can be used in liquid and flexible quasi-solid-state rechargeable Zn–air batteries.The density functional theory calculations reveal optimized adsorption energies for intermediates of ORR and OER on heterostructured Co/CoFe@NC.Metal–air batteries, like Zn–air batteries (ZABs) are usually suffered from low energy conversion efficiency and poor cyclability caused by the sluggish OER and ORR at the air cathode. Herein, a novel bimetallic Co/CoFe nanomaterial supported on nanoflower-like N-doped graphitic carbon (NC) was prepared through a strategy of coordination construction–cation exchange-pyrolysis and used as a highly efficient bifunctional oxygen electrocatalyst. Experimental characterizations and density functional theory calculations reveal the formation of Co/CoFe heterostructure and synergistic effect between metal layer and NC support, leading to improved electric conductivity, accelerated reaction kinetics, and optimized adsorption energy for intermediates of ORR and OER. The Co/CoFe@NC exhibits high bifunctional activities with a remarkably small potential gap of 0.70 V between the half-wave potential (E1/2) of ORR and the potential at 10 mA cm‒2 (Ej=10) of OER. The aqueous ZAB constructed using this air electrode exhibits a slight voltage loss of only 60 mV after 550-cycle test (360 h, 15 days). A sodium polyacrylate (PANa)-based hydrogel electrolyte was synthesized with strong water-retention capability and high ionic conductivity. The quasi-solid-state ZAB by integrating the Co/CoFe@NC air electrode and PANa hydrogel electrolyte demonstrates excellent mechanical stability and cyclability under different bending states.

This review systematically examines the pivotal applications of the Density Functional Theory (DFT) in drug formulation design, emphasizing its capability to elucidate molecular interaction mechanisms through quantum mechanical calculations. By solving the Kohn–Sham equations with precision up to 0.1 kcal/mol, DFT enables accurate electronic structure reconstruction, providing theoretical guidance for optimizing drug–excipient composite systems. In solid dosage forms, DFT clarifies the electronic driving forces governing active pharmaceutical ingredient (API)–excipient co-crystallization, predicting reactive sites and guiding stability-oriented co-crystal design. For nanodelivery systems, DFT optimizes carrier surface charge distribution through van der Waals interactions and π-π stacking energy calculations, thereby enhancing targeting efficiency. Furthermore, DFT combined with solvation models (e.g., COSMO) quantitatively evaluates polar environmental effects on drug release kinetics, delivering critical thermodynamic parameters (e.g., ΔG) for controlled-release formulation development. Notably, DFT-driven co-crystal thermodynamic analysis and pH-responsive release mechanism modeling substantially reduce experimental validation cycles. While DFT faces challenges in dynamic simulations of complex solvent environments, its integration with molecular mechanics and multiscale frameworks has achieved computational breakthroughs. This work offers interdisciplinary methodology support for accelerating data-driven formulation design.

We review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, we will introduce electronegativity and the theory of hard and soft acids and bases. We will also present a general introduction to the Fukui functions, and their relation with nucleophilicity and electrophilicity, with an emphasis towards the importance of these concepts for chemical reactivity.

The full pore size distribution represents the integrated characteristics of micro‐nano pore‐throat systems in tight reservoirs. And it involves experiments of different scales to fully analyze the microscope properties. In this paper, we established a new approach for full pore size characterization through conducting the high‐pressure mercury intrusion (HPMI) experiments and low‐temperature nitrogen gas adsorption (LTN2GA) experiments. Meanwhile, we studied the petrology feature of the tight sandstones through X‐ray diffraction (X‐rD) and TESCAN Integrated Mineral Analyzer (TIMA). Then, we investigated the HPMI capillary pressure curves and pore size distribution characteristics, as well as the adsorption‐desorption isotherms features and BET‐specific surface area. Finally, the BJH, non‐local density functional theory (NLDFT) and the quenched solid density functional theory (QSDFT) are contrasted for analyzing the adsorption and pore size distribution characteristics. The HPMI method characterizes the macropores distribution accurately, and the micro/mesopores take up of 14.47% of the total pore spaces. The physisorption isotherms take on the combining shape of type II and IV(a), and the hysteresis loops are like type H3 combined with H4. The BET‐specific surface area is inversely proportional to permeability, and the constant of adsorption heat shows consistence with the analysis results of mineral content. QSDFT can characterize the pore size distribution of micro/mesopores more accurately than the BJH, HPMI, and NLDFT method. By combining the pores narrower than 34 nm calculated from QSDFT method and pores larger than 34 nm calculated from HPMI data with mercury intrusion pressure lower than 42.65 MPa, the full pore size distribution features of tight sandstones are accurately characterized. The micro/mesopores from the new combination method are 3.72% more than that calculated from the HPMI data, and it is of great significance for the accurate pore distribution evaluation and development of tight reservoirs. We performed low‐temperature nitrogen gas adsorption (LTN2GA), high‐pressure mercury intrusion (HPMI), and X‐ray diffraction (X‐rD) experiments on different ultra‐low permeability/tight sandstones to accurately characterize the full pore size distribution of this kind of reservoir rocks. By combining the micropore and mesopore distribution calculated by QSDFT with the mesopore and macropore distribution calculated by HPMI, the accurate characterization of full pore size distribution for the ultra‐low permeability/ tight sandstones is achieved.

This resource provides a brief, readable introduction to the key concepts and practical applications of density functional theory (DFT), at a level suitable for individuals from a variety of scientific backgrounds whom have never performed DFT calculations before.

Computer aided toxicity and pharmacokinetic prediction studies attracted the attention of pharmaceutical industries as an alternative means to predict potential drug candidates. In the present study, in-silico pharmacokinetic properties (ADME), drug-likeness, toxicity profiles of sixteen antidiabetic flavonoids that have ideal bidentate chelating sites for metal ion coordination were examined using SwissADME, Pro Tox II, vNN and ADMETlab web tools. Density functional theory (DFT) calculations were also employed to calculate quantum chemical descriptors of the compounds. Molecular docking studies against human alpha amylase were also conducted. The results were compared with the control drugs, metformin and acarbose. The drug-likeness prediction results showed that all flavonoids, except myricetin, were found to obey Lipinski’s rule of five for their drug like molecular nature. Pharmacokinetically, chrysin, wogonin, genistein, baicalein, and apigenin showed best absorption profile with human intestinal absorption (HIA) value of ≥ 30%, compared to the other flavonoids. Baicalein, butein, ellagic acid, eriodyctiol, Fisetin and quercetin were predicted to show carcinogenicity. The flavonoid derivatives considered in this study are predicted to be suitable molecules for CYP3A probes, except eriodyctiol which interacts with P-glycoprotein (p-gp). The toxicological endpoints prediction analysis showed that the median lethal dose (LD 50 ) values range from 159–3919 mg/Kg, of which baicalein and quercetin are found to be mutagenic whereas butein is found to be the only immunotoxin. Molecular docking studies showed that the significant interaction (-7.5 to -8.3 kcal/mol) of the studied molecules in the binding pocket of the α-amylase protein relative to the control metformin with the crucial amino acids Asp 197, Glu 233, Asp 197, Glu 233, Trp 59, Tyr 62, His 101, Leu 162, Arg 195, His 299 and Leu 165. Chrysin was predicted to be a ligand with high absorption and lipophilicity with 84.6% absorption compared to metformin (78.3%). Moreover, quantum chemical, ADMET, drug-likeness and molecular docking profiles predicted that chrysin is a good bidentate ligand.

HighlightsClassification and catalytic mechanism of nanozymes with different mimicking activities are dissertated.Activity prediction and rational design methods of nanozymes are highlighted, including density functional theory, machine learning, biomimetic and chemical design.The roles of nanozymes in different synergistic theranostic strategies for tumor are summarized and explained by representative examples in the past five years.Since the discovery of enzyme-like activity of Fe3O4 nanoparticles in 2007, nanozymes are becoming the promising substitutes for natural enzymes due to their advantages of high catalytic activity, low cost, mild reaction conditions, good stability, and suitable for large-scale production. Recently, with the cross fusion of nanomedicine and nanocatalysis, nanozyme-based theranostic strategies attract great attention, since the enzymatic reactions can be triggered in the tumor microenvironment to achieve good curative effect with substrate specificity and low side effects. Thus, various nanozymes have been developed and used for tumor therapy. In this review, more than 270 research articles are discussed systematically to present progress in the past five years. First, the discovery and development of nanozymes are summarized. Second, classification and catalytic mechanism of nanozymes are discussed. Third, activity prediction and rational design of nanozymes are focused by highlighting the methods of density functional theory, machine learning, biomimetic and chemical design. Then, synergistic theranostic strategy of nanozymes are introduced. Finally, current challenges and future prospects of nanozymes used for tumor theranostic are outlined, including selectivity, biosafety, repeatability and stability, in-depth catalytic mechanism, predicting and evaluating activities.

It is still a grand challenge to develop a highly efficient nonprecious-metal electrocatalyst to replace the Pt-based catalysts for oxygen reduction reaction (ORR). Here, we propose a surfactant-assisted method to synthesize single-atom iron catalysts (SA-Fe/NG). The halfwave potential of SA-Fe/NG is only 30 mV less than 20% Pt/C in acidic medium, while it is 30 mV superior to 20% Pt/C in alkaline medium. Moreover, SA-Fe/NG shows extremely high stability with only 12 mV and 15 mV negative shifts after 5,000 cycles in acidic and alkaline media, respectively. Impressively, the SA-Fe/NG-based acidic proton exchange membrane fuel cell (PEMFC) exhibits a high power density of 823 mW cm−2. Combining experimental results and density-functional theory (DFT) calculations, we further reveal that the origin of high-ORR activity of SA-Fe/NG is from the Fe-pyrrolic-N species, because such molecular incorporation is the key, leading to the active site increase in an order of magnitude which successfully clarifies the bottleneck puzzle of why a small amount of iron in the SA-Fe catalysts can exhibit extremely superior ORR activity.