Detalhe da pesquisa
1.
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
2.
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
3.
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
4.
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
5.
Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation.
J Phys Chem A
; 122(48): 9307-9315, 2018 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-30412407
6.
Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings.
J Chem Phys
; 149(16): 164101, 2018 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30384709
7.
Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe.
J Phys Chem A
; 121(48): 9392-9400, 2017 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29136466
8.
Range-separated double-hybrid density-functional theory applied to periodic systems.
J Chem Phys
; 143(10): 102811, 2015 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26374004
9.
Double-hybrid density-functional theory applied to molecular crystals.
J Chem Phys
; 141(4): 044105, 2014 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25084879
10.
Double-hybrid density-functional theory with meta-generalized-gradient approximations.
J Chem Phys
; 140(8): 084107, 2014 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24588148
11.
A multiconfigurational hybrid density-functional theory.
J Chem Phys
; 137(4): 044104, 2012 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-22852594
12.
Double-hybrid density-functional theory made rigorous.
J Chem Phys
; 134(6): 064113, 2011 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-21322667
13.
Communication: rationale for a new class of double-hybrid approximations in density-functional theory.
J Chem Phys
; 135(10): 101102, 2011 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-21932868
14.
Analytic Gradients for Complete Active Space Pair-Density Functional Theory.
J Chem Theory Comput
; 14(1): 126-138, 2018 Jan 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-29211966
15.
Effects from spin-orbit coupling on electron-nucleus hyperfine coupling calculated at the restricted active space level for Kramers doublets.
J Chem Theory Comput
; 11(2): 538-49, 2015 Feb 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-26580911
16.
Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles.
J Phys Chem Lett
; 6(12): 2183-8, 2015 Jun 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-26266589