Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1

Citation Types

0
3
0

Year Published

2016
2016
2024
2024

Publication Types

Select...
7

Relationship

0
7

Authors

Journals

citations
Cited by 8 publications
(3 citation statements)
references
References 33 publications
0
3
0
Order By: Relevance
“…Often, the DFT geometries are combined with CCSD­( T ) or MP2 energies. In other cases, DFT methods have also been used to obtain the electronic energies: restricted Kohn–Sham methods included B3LYP (by far, the most used method), M11, MPW1PW91, MPW1K, ,, BB1K, M06-2X, and BH&HLYP . Less frequently, unrestricted, spin-contaminated DFT methods were used (for example, UB3LYP or UM11).…”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…Often, the DFT geometries are combined with CCSD­( T ) or MP2 energies. In other cases, DFT methods have also been used to obtain the electronic energies: restricted Kohn–Sham methods included B3LYP (by far, the most used method), M11, MPW1PW91, MPW1K, ,, BB1K, M06-2X, and BH&HLYP . Less frequently, unrestricted, spin-contaminated DFT methods were used (for example, UB3LYP or UM11).…”
Section: Introductionmentioning
confidence: 99%
“…Some examples are NH 3 , 26 the ether/thioether thioxane, 39 aldehydes, 44 benzene, 45 catechol, 46 and dioxines. 47 Previous theoretical studies of aqueous phase (or microhydrated) ozone reactions covered a more diverse set of functional groups and ions: from inorganic ions (halide, 48 nitrite, 49 HOO −50 ) over small radicals (HOO •51 and others 52 ), H 2 S 53 and organic sulfides, 54 aliphatic secondary amines, 55 to larger organic molecules, as in aromatics 56 including anilines 57 and phenols, 58 to complex organics 36 as large as sulfamethoxazole. 59,60 The majority of these studies 36,[48][49][50]53,[56][57][58]60 employed closed-shell B3LYP, but also other closed-and open-shell methods (BH&HLYP, 51 B97K, 51 spin-projected UB3LYP, 55 M06-2X, 58 MPW1K, 58 and UM05 59 ) have been used.…”
Section: Introductionmentioning
confidence: 99%
“…Comparing with the three paths, Path 2 had the lowest activation energy, this was compatible with the thermodynamic results of the three reaction paths. [33][34][35]…”
Section: Accepted Manuscriptmentioning
confidence: 99%