Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
Electrocatalysis in alkaline media and alkaline membrane-based energy technologies
Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
A double-functional additive containing nucleophilic groups for high-performance Zn-ion batteries
Aqueous zinc-ion batteries (AZIBs) have attracted attention for their low cost and
environmental friendliness. Unfortunately, commercialization has been hampered by several …
environmental friendliness. Unfortunately, commercialization has been hampered by several …
A dual‐functional organic electrolyte additive with regulating suitable overpotential for building highly reversible aqueous zinc ion batteries
Z Liu, R Wang, Q Ma, J Wan, S Zhang… - Advanced Functional …, 2024 - Wiley Online Library
Aqueous zinc ion batteries (AZIBs) with high safety, low cost, and eco‐friendliness
advantages show great potential in large‐scale energy storage systems. However, their …
advantages show great potential in large‐scale energy storage systems. However, their …
Geminal-atom catalysis for cross-coupling
Single-atom catalysts (SACs) have well-defined active sites, making them of potential
interest for organic synthesis,,–. However, the architecture of these mononuclear metal …
interest for organic synthesis,,–. However, the architecture of these mononuclear metal …
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Dual optimization approach to Mo single atom dispersed g-C3N4 photocatalyst: morphology and defect evolution
C Zhang, D Qin, Y Zhou, F Qin, H Wang… - Applied Catalysis B …, 2022 - Elsevier
Reasonable regulation of the interaction between metal center and the ligand to achieve a
high-density atomic loading without agglomeration has been the formidable challenge to the …
high-density atomic loading without agglomeration has been the formidable challenge to the …
Functional graphdiyne for emerging applications: Recent advances and future challenges
M Wang, J Pu, Y Hu, Y Zi, ZG Wu… - Advanced Functional …, 2024 - Wiley Online Library
Graphdiyne (GDY) is regarded as an exceptional candidate to meet the growing demand in
many fields due to its rich chemical bonds, highly π‐conjugated structure, uniformly …
many fields due to its rich chemical bonds, highly π‐conjugated structure, uniformly …
High entropy liquid electrolytes for lithium batteries
High-entropy alloys/compounds have large configurational entropy by introducing multiple
components, showing improved functional properties that exceed those of conventional …
components, showing improved functional properties that exceed those of conventional …
Reunderstanding aqueous Zn electrochemistry from interfacial specific adsorption of solvation structures
Although sulfate-and sulfonate-based electrolytes have been widely used in the study of
aqueous zinc-ion batteries (AZIBs), discrepancies in the faradaic reaction kinetics of cation …
aqueous zinc-ion batteries (AZIBs), discrepancies in the faradaic reaction kinetics of cation …