A structure map for AB2 type monolayers of 3844 compounds is constructed by high-throughput DFT calculations with the symmetry-unconstrained geometry optimizations starting from ferromagnetic 1T, 1H and planar structures as initial states.

William T. Wickner, JoAnne Stubbe, Carlos B. Hirschberg, Teresa Garrett, and William Dowhan Department of Biochemistry, Dartmouth Medical School, Hanover, NH 03755-3844; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139; Department of Molecular and Cell Biology, Boston University, Boston, MA 02118-2394; Department of Chemistry, Vassar College, Poughkeepsie, NY ...

Diogenes syndrome refers to a condition with distinct self hoarding behaviours, severe self-neglect, filthy personal appearance and surroundings and social isolation. A broad range of co-morbidities exist, from Parkinson’s disease and frontal lobe dementia to learning disability, schizophrenia, depression and obsessive compulsive disorder amongst others. Recognition of the condition is importan...

The purpose of this presentation is to outline the Museum Multimedia (MM) experience in Russia. I am quite not sure wether all my colleagues experts and museum community in West Europe and America are intimately familiar with Russian experience in this sphere and I am pleased to have this opportunity to fill the gap. I will mainly focus on the general picture for some more reports with detailed...

Combined QM/MM calculations of an activesite of Cytochrome P450cam have been performed, before and after a binding process of Cytochrome P450cam to Putidaredoxin. The calculations have been carried out for two coordination spheres of the heme active-site of Cytochrome P450cam, namely a 5-coordinated, and a 6coordinated system of this protein having a water molecule as a 6th ligand. An experimen...

i(1 − (−1)δ)Si · Si+1 by the density matrix renormalization group method recently proposed by Steven R. White (Phys. Rev. Lett. 69 (1993) 3844). We find a massless point at δc = 0.25 ± 0.01. We also find the edge states in the region δ < δc under the open boundary condition, which disappear in the region δ > δc. At the massless point, the spin wave velocity vs is 3.66 ± 0.10 and the central cha...