Detalhe da pesquisa
1.
The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA.
J Chem Phys
; 160(12)2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38526103
2.
Bond length alternation of π-conjugated polymers predicted by the Fermi-Löwdin orbital self-interaction correction method.
J Chem Phys
; 160(1)2024 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38165094
3.
How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
J Phys Chem A
; 127(7): 1750-1759, 2023 Feb 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-36787213
4.
Spin-crossover complexes: Self-interaction correction vs density correction.
J Chem Phys
; 158(6): 064303, 2023 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36792493
5.
Downward quantum learning from element 118: Automated generation of Fermi-Löwdin orbitals for all atoms.
J Chem Phys
; 158(8): 084101, 2023 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36859080
6.
Use of FLOSIC for understanding anion-solvent interactions.
J Chem Phys
; 159(15)2023 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37861122
7.
Self-interaction error overbinds water clusters but cancels in structural energy differences.
Proc Natl Acad Sci U S A
; 117(21): 11283-11288, 2020 05 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-32393631
8.
Complex Fermi-Löwdin orbital self-interaction correction.
J Chem Phys
; 156(23): 231103, 2022 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35732520
9.
Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods.
J Chem Phys
; 156(1): 014306, 2022 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34998352
10.
Fermi-Löwdin orbital self-interaction correction of adsorption energies on transition metal ions.
J Chem Phys
; 156(13): 134102, 2022 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35395893
11.
How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?
Phys Chem Chem Phys
; 23(34): 18678-18685, 2021 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34612405
12.
Self-interaction correction in water-ion clusters.
J Chem Phys
; 154(9): 094302, 2021 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33685132
13.
Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction.
J Chem Phys
; 154(9): 094105, 2021 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33685179
14.
Density-related properties from self-interaction corrected density functional theory calculations.
J Chem Phys
; 154(2): 024102, 2021 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33445898
15.
Importance of self-interaction-error removal in density functional calculations on water cluster anions.
Phys Chem Chem Phys
; 22(7): 3789-3799, 2020 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31898696
16.
Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States.
J Phys Chem A
; 124(40): 8223-8234, 2020 Oct 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-32883077
17.
The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules.
J Chem Phys
; 153(18): 184303, 2020 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33187443
18.
Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods.
J Chem Phys
; 153(16): 164304, 2020 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33138422
19.
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation.
J Chem Phys
; 152(21): 214109, 2020 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32505149
20.
Interpretation and Automatic Generation of Fermi-Orbital Descriptors.
J Comput Chem
; 40(32): 2843-2857, 2019 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31503364