The effects of exact exchange of density functionals on the evaluation of second hyperpolarizabilities of streptocyanines using sum-over-states method

2016 ◽  
Vol 1085 ◽  
pp. 40-45 ◽  
Author(s):  
Chao Wang ◽  
Yizhong Yuan ◽  
Xiaohui Tian ◽  
Jinyu Sun ◽  
Jianyong Yuan
Keyword(s):  
Density Functionals ◽  
Exact Exchange

Improving the theoretical description of Ln(iii)/An(iii) separation with phosphinic acid ligands: a benchmarking study of structure and selectivity

2021 ◽  
Vol 23 (35) ◽  
pp. 19558-19570
Author(s):  
Robert C. Chapleski ◽  
Alexander S. Ivanov ◽  
Kirk A. Peterson ◽  
Vyacheslav S. Bryantsev
Keyword(s):  
Phosphinic Acid ◽  
Theoretical Description ◽  
Density Functionals ◽  
Exact Exchange

Density functionals with high exact exchange (EHFX ≥ 50%) show the best agreement with CCSD(T)-DKH2 Am(iii)/Eu(iii) selectivities and MP2-DKH2 distances.

Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

2018 ◽  
Vol 117 (9-12) ◽  
pp. 1226-1241 ◽  
Author(s):  
Benjamin G. Janesko ◽  
Giovanni Scalmani ◽  
Michael J. Frisch
Keyword(s):  
Energy Density ◽  
Upper Bound ◽  
Exchange Energy ◽  
Density Functionals ◽  
Exact Exchange

Reducing density-driven error without exact exchange

2017 ◽  
Vol 19 (6) ◽  
pp. 4793-4801 ◽  
Author(s):  
Benjamin G. Janesko
Keyword(s):  
Hydrogen Transfer ◽  
Transfer Reaction ◽  
Density Functionals ◽  
Hydrogen Transfer Reaction ◽  
Exact Exchange ◽  
Reaction Barriers ◽  
Improved Performance

PBE calculations, performed non-self-consistently on densities evaluated with Rung 3.5 density functionals, give improved performance for hydrogen transfer reaction barriers.

Density functionals and chemical bond, diatomic molecules

1989 ◽  
Vol 86 ◽  
pp. 853-859 ◽  
Author(s):  
Federico Moscardó ◽  
José Pérez-Jordá ◽  
Emilio San-Fabián
Keyword(s):  
Chemical Bond ◽  
Diatomic Molecules ◽  
Density Functionals

scholarly journals A Comparative Study of Oxygen and Hydrogen Adsorption on Strained and Alloy-Supported Pt(111) Monolayers

2021 ◽  
Vol 7 (7) ◽  
pp. 101
Author(s):  
Ian Shuttleworth
Keyword(s):  
Comparative Study ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Binding Energies ◽  
High Symmetry ◽  
Density Functionals ◽  
Functional Theory ◽  
Ligand Effects ◽  
Ferromagnetic Alloys ◽  
Depth Study

A comparative study of the unreacted and reacted uniaxially strained Pt(111) and the layered (111)-Pt/Ni/Pt3Ni and (111)-Pt/Ni/PtNi3 surfaces has been performed using density functional theory (DFT). An in-depth study of the unreacted surfaces has been performed to evaluate the importance of geometric, magnetic and ligand effects in determining the reactivity of these different Pt surfaces. An analysis of the binding energies of oxygen and hydrogen over the high-symmetry binding positions of all surfaces has been performed. The study has shown that O and H tend to bind more strongly to the (111)-Pt/Ni/Pt3Ni surface and less strongly to the (111)-Pt/Ni/PtNi3 surface compared to binding on the equivalently strained Pt(111) surfaces. Changes in the surface magnetisation of the surfaces overlaying the ferromagnetic alloys during adsorption are discussed, as well as the behaviour of the d-band centre across all surfaces, to evaluate the potential mechanisms for these differences in binding. An accompanying comparison of the accessible density functionals has been included to estimate the error in the computational binding energies.

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