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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
Computational prediction of chemical reactions: current status and outlook
Highlights•Reaction knowledge mining is going “Big Data”.•Tools for computer-assisted
reaction predictions are thoroughly reviewed.•The latest development in using quantum and …
reaction predictions are thoroughly reviewed.•The latest development in using quantum and …
Low-temperature mineralization of perfluorocarboxylic acids
Per-and polyfluoroalkyl substances (PFAS) are persistent, bioaccumulative pollutants found
in water resources at concentrations harmful to human health. Whereas current PFAS …
in water resources at concentrations harmful to human health. Whereas current PFAS …
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
Engineering nitrogen‐doped carbon quantum dots: tailoring optical and chemical properties through selection of nitrogen precursors
The process of N‐do** is frequently employed to enhance the properties of carbon
quantum dots. However, the precise requirements for nitrogen precursors in producing high …
quantum dots. However, the precise requirements for nitrogen precursors in producing high …
[HTML][HTML] Fantasy versus reality in fragment-based quantum chemistry
Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …
based approaches have occupied a small but growing niche in quantum chemistry. These …
Evaluating transition metal barrier heights with the latest density functional theory exchange–correlation functionals: The MOBH35 benchmark database
A new database of transition metal reaction barrier heights (MOBH35) is presented.
Benchmark energies (forward and reverse barriers and reaction energy) are calculated …
Benchmark energies (forward and reverse barriers and reaction energy) are calculated …
A trip to the density functional theory zoo: warnings and recommendations for the user
This account is written for general users of density functional theory (DFT) methods as well
as experimental researchers who are new to the field and would like to conduct such …
as experimental researchers who are new to the field and would like to conduct such …
The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations
Density functional theory (DFT) has become ubiquitous for chemical applications in research
and in education. The exact functional at the foundation of DFT is unfortunately unknown …
and in education. The exact functional at the foundation of DFT is unfortunately unknown …
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …