Detalhe da pesquisa
1.
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
2.
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
3.
Density Matrix Implementation of the Fermi-Löwdin Orbital Self-Interaction Correction Method.
J Phys Chem A
; 127(2): 527-534, 2023 Jan 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-36598275
4.
Generalized spin σ-SCF method.
J Chem Phys
; 159(21)2023 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38047509
5.
Use of FLOSIC for understanding anion-solvent interactions.
J Chem Phys
; 159(15)2023 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37861122
6.
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
7.
Synthesis, Structure, and Magnetic Properties of an Fe36 Dimethylarsinate Cluster: The Largest "Ferric Wheel".
Inorg Chem
; 61(43): 17256-17267, 2022 Oct 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-36251497
8.
Magnetic Properties of High-Nuclearity Fex-oxo (x = 7, 22, 24) Clusters Analyzed by a Multipronged Experimental, Computational, and Magnetostructural Correlation Approach.
Inorg Chem
; 61(29): 11261-11276, 2022 Jul 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35816698
9.
Validation of the Green's Function Approximation for the Calculation of Magnetic Exchange Couplings.
J Phys Chem A
; 126(38): 6790-6800, 2022 Sep 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-36129336
10.
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods.
J Phys Chem A
; 126(12): 1923-1935, 2022 Mar 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-35302373
11.
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
12.
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
13.
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
14.
Iron(III)-Oxo Cluster Chemistry with Dimethylarsinate Ligands: Structures, Magnetic Properties, and Computational Studies.
Inorg Chem
; 59(24): 18090-18101, 2020 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33291879
15.
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
16.
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
17.
Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction.
J Comput Chem
; 40(6): 820-825, 2019 Mar 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30589095
18.
Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands.
Inorg Chem
; 58(4): 2550-2557, 2019 Feb 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-30694654
19.
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction.
J Chem Phys
; 151(21): 214108, 2019 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31822080
20.
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory.
J Chem Phys
; 151(17): 174106, 2019 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31703485