Erratum: “Sc2@C70 rather than Sc2C2@C68: Density functional theory characterization of metallofullerene Sc2C70” [J. Chem. Phys. 137, 014308 (2012)]

Comment on "Steady-state fluctuations of a genetic feedback loop: an exact solution" [J. Chem. Phys. 137, 035104 (2012)].

X iv :1 30 2. 51 28 v1 [ qbi o. SC ] 2 0 Fe b 20 13 Comment on “Steady-state fluctuations of a genetic feedback loop: an exact solution” [J. Chem. Phys. 137, 035104 (2012).] Guilherme C.P. Inoccentini, Alexandre F. Ramos, and José Eduardo M. Hornos a) Instituto de Matemática e Estat́ıstica, Universidade de São Paulo, Caixa Postal 66281, BR-05315-970 São Paulo, S.P., Brazil Escola de Artes, Ciênc...

Dimetallic sulfide endohedral metallofullerene Sc2S@C76: Density functional theory characterization

In terms of density functional theory combined with statistic mechanics computations, we investigated a dimetallic sulfide endohedral fullerene Sc2S@C76 which has been synthesized without any characterization in experiments. Our theoretical study reveals that Sc2S@Td(19151)-C76 which satisfies the isolated-pentagon rule (IPR) possesses the lowest energy, followed by three non-IPR structures (Sc...

Erratum: "Virial coefficients and demixing in the Asakura-Oosawa model" [J. Chem. Phys. 142, 014902 (2015)].

Comment on "Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3" by Y. Wang et al., Phys. Chem. Chem. Phys., 2014, 16, 1424-1429.

Yun Wang et al. used density functional theory (DFT) to investigate the orthorhombic phase of CH3NH3PbI3, which has recently shown outstanding properties for photovoltaic applications. Whereas their analysis of ground state properties may represent a valuable contribution to understanding this class of materials, effects of spin-orbit coupling (SOC) cannot be overlooked as was shown in earlier ...

Comment on "Quasirelativistic theory equivalent to fully relativistic theory" [J. Chem. Phys. 123, 241102 (2005)].

The connection between the exact quasirelativistic approach developed in the title reference [W. Kutzelnigg and W. Liu, J. Chem. Phys. 123, 241102 (2005)] and the method of elimination of the small component in matrix form developed previously by Dyall is explicitly worked out. An equation that links Hermitian and non-Hermitian formulations of the exact quasirelativistic theory is derived. Besi...