Detalhe da pesquisa
1.
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials.
J Chem Inf Model
; 64(4): 1201-1212, 2024 Feb 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-38319296
2.
Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain*.
Chemistry
; 27(1): 419-426, 2021 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32991023
3.
The Photoisomerization Pathway(s) of Push-Pull Phenylazoheteroarenes*.
Chemistry
; 26(64): 14724-14729, 2020 Nov 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-32692427
4.
Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state.
Phys Chem Chem Phys
; 22(9): 4938-4945, 2020 Mar 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32096536
5.
Exploring chemical space in the search for improved azoheteroarene-based photoswitches.
Phys Chem Chem Phys
; 21(37): 20782-20790, 2019 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31513205
6.
Revising the common understanding of metamagnetism in the molecule-based bisdithiazolyl BDTMe compound.
Phys Chem Chem Phys
; 21(23): 12184-12191, 2019 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31147665
7.
Spin State Chemistry: Modulation of Ligand p Ka by Spin State Switching in a [2×2] Iron(II) Grid-Type Complex.
J Am Chem Soc
; 140(26): 8218-8227, 2018 07 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-29874065
8.
Absorption Spectroscopy and Photophysics of a ReI -dppz Probe for DNA-Mediated Charge Transport.
Chemistry
; 24(54): 14425-14435, 2018 Sep 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-29949217
9.
Cooperativity in Spin Crossover Systems. An Atomistic Perspective on the Devil's Staircase.
Inorg Chem
; 57(15): 9478-9488, 2018 Aug 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-30040398
10.
A Spin-Crossover Molecular Material Describing Four Distinct Thermal Pathways.
Inorg Chem
; 57(17): 11019-11026, 2018 Sep 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-30133264
11.
Pairing-up viologen cations and dications: a microscopic investigation of van der Waals interactions.
Phys Chem Chem Phys
; 20(44): 27878-27884, 2018 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30378600
12.
Luminescent Dinuclear Copper(I) Complexes as Potential Thermally Activated Delayed Fluorescence (TADF) Emitters: A Theoretical Study.
J Phys Chem A
; 122(5): 1413-1421, 2018 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-29323493
13.
Bistability in Organic Magnetic Materials: A Comparative Study of the Key Differences between Hysteretic and Non-hysteretic Spin Transitions in Dithiazolyl Radicals.
Chemistry
; 23(14): 3479-3489, 2017 Mar 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-28124498
14.
Lattice-Solvent Effects in the Spin-Crossover of an Fe(II)-Based Material. The Key Role of Intermolecular Interactions between Solvent Molecules.
Inorg Chem
; 56(8): 4475-4484, 2017 Apr 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-28333462
15.
Electron transport through a spin crossover junction. Perspectives from a wavefunction-based approach.
J Chem Phys
; 146(6): 064112, 2017 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28201891
16.
On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds.
J Comput Chem
; 37(10): 947-53, 2016 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26695936
17.
Understanding the Influence of the Electronic Structure on the Crystal Structure of a TTF-PTM Radical Dyad.
J Phys Chem A
; 120(51): 10297-10303, 2016 Dec 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-27966932
18.
Towards an accurate and computationally-efficient modelling of Fe(II)-based spin crossover materials.
Phys Chem Chem Phys
; 17(25): 16306-14, 2015 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26040609
19.
Elucidating the 2D magnetic topology of the 'metal-radical' TTTAâ Cu(hfac)2 system.
Chemistry
; 20(23): 7083-90, 2014 Jun 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-24824528
20.
Linear or cyclic clusters of Cu(II) with a hierarchical relationship.
Inorg Chem
; 53(7): 3290-7, 2014 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-24606038