Detalhe da pesquisa
1.
Understanding the Electronic Structure of Magnetic Trinuclear Complexes Based on the Tris-Dioxolene Triphenylene Non-Innocent Bridging Ligand, a Theoretical Study.
Chemistry;
30(6): e202302256, 2024 Jan 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37922225
2.
Antisymmetric Exchange in a Real Copper Triangular Complex.
Inorg Chem;
61(31): 12138-12148, 2022 Aug 08.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35895313
3.
Impact of the electric field on isotropic and anisotropic spin Hamiltonian parameters.
J Chem Phys;
157(20): 204308, 2022 Nov 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36456220
4.
Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C4n rings.
J Chem Phys;
156(22): 224104, 2022 Jun 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35705394
5.
Trinuclear Cyanido-Bridged [Cr2 Fe] Complexes: To Be or not to Be a Single-Molecule Magnet, a Matter of Straightness.
Chemistry;
27(62): 15484-15495, 2021 Nov 05.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34523758
6.
Extraction of giant Dzyaloshinskii-Moriya interaction from ab initio calculations: First-order spin-orbit coupling model and methodological study.
J Chem Phys;
155(16): 164305, 2021 Oct 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34717350
7.
How to create giant Dzyaloshinskii-Moriya interactions? Analytical derivation and ab initio calculations on model dicopper(II) complexes.
J Chem Phys;
154(13): 134301, 2021 Apr 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33832262
8.
Cyano-Bridged Fe(II)-Cr(III) Single-Chain Magnet Based on Pentagonal Bipyramid Units: On the Added Value of Aligned Axial Anisotropy.
J Am Chem Soc;
140(24): 7698-7704, 2018 06 20.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29888914
9.
Pentagonal Bipyramid FeII Complexes: Robust Ising-Spin Units towards Heteropolynuclear Nanomagnets.
Chemistry;
23(18): 4380-4396, 2017 Mar 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28118518
10.
From Positive to Negative Zero-Field Splitting in a Series of Strongly Magnetically Anisotropic Mononuclear Metal Complexes.
Inorg Chem;
56(24): 14809-14822, 2017 Dec 18.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29181984
11.
Ising-type Magnetic Anisotropy and Slow Relaxation of the Magnetization in Four-Coordinate Amido-Pyridine FeII Complexes.
Inorg Chem;
55(21): 10968-10977, 2016 Nov 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27783500
12.
An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters.
Phys Chem Chem Phys;
18(5): 3545-57, 2016 Feb 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26750534
13.
Electrically switchable magnetic molecules: inducing a magnetic coupling by means of an external electric field in a mixed-valence polyoxovanadate cluster.
Chemistry;
21(2): 763-9, 2015 Jan 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25430555
14.
In search of a rational dressing of intermediate effective Hamiltonians.
J Phys Chem A;
119(21): 5207-17, 2015 May 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25474414
15.
Singly occupied MOs in mono- and diradical conjugated hydrocarbons: comparison between variational single-reference, π-fully correlated and Hückel descriptions.
J Phys Chem A;
118(31): 5876-84, 2014 Aug 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-24580130
16.
Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations.
J Comput Chem;
33(21): 1748-61, 2012 Aug 05.
Artigo
em Inglês
| MEDLINE
| ID: mdl-22610880
17.
Ab initio study of the influence of structural parameters on the potential energy surfaces of spin-crossover Fe(II) model compounds.
J Chem Phys;
137(22): 224304, 2012 Dec 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-23249000
18.
Designing magnetic organic lattices from high-spin polycyclic units.
Chemphyschem;
12(16): 3020-36, 2011 Nov 18.
Artigo
em Inglês
| MEDLINE
| ID: mdl-22021220
19.
Chemical tuning of spin clock transitions in molecular monomers based on nuclear spin-free Ni(ii).
Chem Sci;
12(14): 5123-5133, 2021 Feb 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34168771
20.
Theoretical design of high-spin polycyclic hydrocarbons.
Chemistry;
16(29): 8762-72, 2010 Aug 02.
Artigo
em Inglês
| MEDLINE
| ID: mdl-20572170