Detalhe da pesquisa
1.
Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT.
Phys Chem Chem Phys
; 2024 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-38747576
2.
Capturing the electron-electron cusp with the coupling-constant averaged exchange-correlation hole: A case study for Hooke's atoms.
J Chem Phys
; 160(1)2024 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38180252
3.
Real-time time-dependent self-consistent field methods with dynamic magnetic fields.
J Chem Phys
; 159(10)2023 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37681694
4.
Magnetic optical rotation from real-time simulations in finite magnetic fields.
J Chem Phys
; 159(20)2023 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38018753
5.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Phys Chem Chem Phys
; 24(47): 28700-28781, 2022 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36269074
6.
Revealing the exotic structure of molecules in strong magnetic fields.
J Chem Phys
; 156(20): 204113, 2022 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35649858
7.
Exact constraints and appropriate norms in machine-learned exchange-correlation functionals.
J Chem Phys
; 157(17): 174106, 2022 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36347690
8.
Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method.
J Phys Chem A
; 125(1): 459-475, 2021 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33356245
9.
Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory.
J Phys Chem A
; 124(7): 1321-1333, 2020 Feb 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-31986039
10.
GW quasiparticle energies of atoms in strong magnetic fields.
J Chem Phys
; 150(21): 214112, 2019 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31176321
11.
Uniform magnetic fields in density-functional theory.
J Chem Phys
; 148(2): 024101, 2018 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-29331113
12.
Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT.
Phys Chem Chem Phys
; 19(8): 6169-6183, 2017 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-28230218
13.
Connections between variation principles at the interface of wave-function and density-functional theories.
J Chem Phys
; 147(13): 134107, 2017 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-28987103
14.
New approaches to study excited states in density functional theory: general discussion.
Faraday Discuss
; 224(0): 483-508, 2020 12 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-33245076
15.
New density-functional approximations and beyond: general discussion.
Faraday Discuss
; 224(0): 166-200, 2020 12 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-33232402
16.
The importance of current contributions to shielding constants in density-functional theory.
Phys Chem Chem Phys
; 17(28): 18834-42, 2015 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26123927
17.
Revisiting the density scaling of the non-interacting kinetic energy.
Phys Chem Chem Phys
; 16(28): 14578-83, 2014 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24710656
18.
Differentiable but exact formulation of density-functional theory.
J Chem Phys
; 140(18): 18A518, 2014 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24832326
19.
Excitation energies along a range-separated adiabatic connection.
J Chem Phys
; 141(4): 044123, 2014 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25084897
20.
Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method.
J Chem Phys
; 141(2): 024113, 2014 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25028005