Energetics of atomic scale structure changes in graphene
ST Skowron, IV Lebedeva, AM Popov… - Chemical Society …, 2015 - pubs.rsc.org
The presence of defects in graphene has an essential influence on its physical and chemical
properties. The formation, behaviour and healing of defects are determined by energetic …
properties. The formation, behaviour and healing of defects are determined by energetic …
Molecular magnets and surfaces: A promising marriage. A DFT insight
A Caneschi, D Gatteschi, F Totti - Coordination Chemistry Reviews, 2015 - Elsevier
A survey about the characterization of molecular magnets adsorbed on surfaces by density
functional methods studied in our laboratory is presented. Several computational issues …
functional methods studied in our laboratory is presented. Several computational issues …
About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error
The effect of the correction of the self-interaction error on the calculation of exchange
coupling constants with methods based on density-functional theory has been tested in …
coupling constants with methods based on density-functional theory has been tested in …
Theoretical study of exchange coupling in 3d-Gd complexes: Large magnetocaloric effect systems
E Cremades, S Gomez-Coca, D Aravena… - Journal of the …, 2012 - ACS Publications
Polynuclear 3d transition metal-Gd complexes are good candidates to present large
magnetocaloric effect. This effect is favored by the presence of weak ferromagnetic …
magnetocaloric effect. This effect is favored by the presence of weak ferromagnetic …
Comparative assessment of density functional methods for 3d transition-metal chemistry
Y Zhao, DG Truhlar - The Journal of chemical physics, 2006 - pubs.aip.org
In the present study, we comparatively assessed the newly developed M05 functional
against a data set of reaction energies for transition-metal chemistry. The functionals to …
against a data set of reaction energies for transition-metal chemistry. The functionals to …
Can large magnetic anisotropy and high spin really coexist?
Can large magnetic anisotropy and high spin really coexist? - Chemical Communications (RSC
Publishing) DOI:10.1039/B714715E Royal Society of Chemistry View PDF VersionPrevious …
Publishing) DOI:10.1039/B714715E Royal Society of Chemistry View PDF VersionPrevious …
Family of Carboxylate- and Nitrate-diphenoxo Triply Bridged Dinuclear NiIILnIII Complexes (Ln = Eu, Gd, Tb, Ho, Er, Y): Synthesis, Experimental and Theoretical …
Seven acetate-diphenoxo triply bridged MII-LnIII complexes (MII= NiII and LnIII= Gd, Tb, Ho,
Er, and Y; MII= ZnII and LnIII= HoIII and ErIII) of formula [M (μ-L)(μ-OAc) Ln (NO3) 2], one …
Er, and Y; MII= ZnII and LnIII= HoIII and ErIII) of formula [M (μ-L)(μ-OAc) Ln (NO3) 2], one …
Modelling spin Hamiltonian parameters of molecular nanomagnets
T Gupta, G Rajaraman - Chemical Communications, 2016 - pubs.rsc.org
Molecular nanomagnets encompass a wide range of coordination complexes possessing
several potential applications. A formidable challenge in realizing these potential …
several potential applications. A formidable challenge in realizing these potential …
Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory
We demonstrate an accurate method for extracting Heisenberg exchange-coupling
constants (J) from density-functional theory (DFT) calculations. We note that the true …
constants (J) from density-functional theory (DFT) calculations. We note that the true …
Binuclear Copper(II) Complexes with N4O3 Coordinating Heptadentate Ligand: Synthesis, Structure, Magnetic Properties, Density-Functional Theory Study, and …
The N4O3 coordinating heptadentate ligand afforded binuclear complex [Cu2 (H2L)(μ-
OH)](ClO4) 2 (1) and [Cu2 (L)(H2O) 2] PF6 (2). In complex 1, two copper ions are held …
OH)](ClO4) 2 (1) and [Cu2 (L)(H2O) 2] PF6 (2). In complex 1, two copper ions are held …