The Dirac spin liquid ground state of the spin 1/2 Heisenberg kagome antiferromagnet has potential instabilities. This has been suggested as the reason why it does not emerge as the ground state in large-scale numerical calculations. However, previous attempts to observe these instabilities have failed. We report on the discovery of a projected BCS state with lower energy than the projected Dir...

Using structure-directing agents, pore space partitions of a Zn-phosphonocarboxylate framework have been achieved. Selective adsorption of CO(2) over N(2) has been greatly improved from ca. 9 : 1 to 94 : 1.

Dye is the key to efficiency of harvesting solar energy in dye-sensitized cells (DSSCs). The dye performances such as light absorption, electron injection, and regeneration depend on molecule structure. To predict it, one needs compute optimized geometry, HOMO level, LUMO density distribution, gaps, dipole moment ground excited state. Chlorophyll-related chlorin porphyrin, well their κ2O,O’ com...

In-situ remediation of the Cr(VI) contaminated clayey soil remains challenging due to low hydraulic conductivity and high ion adsorption capacity clays. In this study, injection tests ferrous sulphate (FeSO4) for a with hexavalent chromium (Cr(VI)) were performed explore feasibility FeSO4 solution under different pressures. The results show that pressure 30 kPa, 70 100 kPa caused conductivities...

MagSaki software was developed for the magnetic analysis of dinuclear high-spin cobalt(II) complexes. This software performs magnetic analysis to determine magnetic parameters using several types of theoretical calculations, such as the following: (1) a mononuclear complex in an isotropic octahedral field, (2) a mononuclear complex in an axially distorted octahedral field, (3) a dinuclear compl...

The preparation and spectroscopic characterization of a CO-inhibited [FeFe] hydrogenase with a selectively (57)Fe-labeled binuclear subsite is described. The precursor [(57)Fe2(adt)(CN)2(CO)4](2-) was synthesized from the (57)Fe metal, S8, CO, (NEt4)CN, NH4Cl, and CH2O. (Et4N)2[(57)Fe2(adt)(CN)2(CO)4] was then used for the maturation of the [FeFe] hydrogenase HydA1 from Chlamydomonas reinhardti...