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Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear CuII complexes
(International Union of Crystallography, 2020)
The magnetic structure of β-cobalt hydroxide and the effect of spin-orientation
(Royal Society of Chemistry, 2016-10)
Synchrotron X-ray and neutron diffraction experiments at various temperatures, down to 3 K, along with ab initio calculations, are carried out to elucidate the magnetic order of layered β-cobalt-hydroxide. This combination ...
Mn dimers on graphene nanoribbons: An ab initio study
(AMER INST PHYSICS, 2011)
We show, using ab initio density functional theory calculations, that Mn dimers adsorbed on graphene nanoribbons (Mn(2)/GNRs) present a magnetic bistability, as does the isolated Mn dimer. Our total energy results indicate ...
Tamm-like states in finite antidot lattices
(American Physical SocCollege PkEUA, 2001)
Conformational studies of TOAC-labeled bradykinin analogues in model membranes
(Kluwer Academic Publ, 2002-01-01)
Spin-labeled analogues of bradykinin (BK) were synthesized containing the amino acid TOAC ( 2,2,6,6-tetramethylpiperidine-1-oxyl-4-amino-4-carboxylic acid) either before Arg(1) (TOAC(0)-BK) or replacing Pro(3) (TOAC(3)-BK). ...
Theoretical study on the molecular mechanism for the reaction of VO2+ with C2H4
(Amer Chemical Soc, 2003-05-01)
The complex reaction between VO2+ ((1)A(1)/(3)A) and C2H4 (Ag-1(g)/(3)A(1)) to yield VO+ ((1)Delta/(3)Sigma) and CH3CHO ('A'/(3)A) has been studied by means of B3LYP/6-31G* and B3LYP/6-311G(2d,p) calculations. The structures ...
Theoretical study on the molecular mechanism for the reaction of VO2+ with C2H4
(Amer Chemical Soc, 2003-05-01)
The complex reaction between VO2+ ((1)A(1)/(3)A) and C2H4 (Ag-1(g)/(3)A(1)) to yield VO+ ((1)Delta/(3)Sigma) and CH3CHO ('A'/(3)A) has been studied by means of B3LYP/6-31G* and B3LYP/6-311G(2d,p) calculations. The structures ...
Crystal structure and electronic and magnetic properties of hexacyanoosmate(III)
(AMER CHEMICAL SOC, 2006-03-20)
The [Os-III(CN)(6)](3-) anion is prepared by chemical oxidation in aqueous solution and isolated as yellow prisms of [Ph4P](3)[OSIII(CN)(6)]center dot 6H(2)O (1). This species crystallizes in the triclinic space group Of ...
Non-monotonic Behavior Of The Thermodynamic Work As A Function Of Switching Time
(Springer New York LLC, 2016)