The density functional based calculations of the electronic structure of YMnO3 are performed for selected spin configurations and from the differences of the total energies the exchange integrals are determined. To improve the description of strongly correlated 3d electrons of Mn the LDA + U method is employed. The strongest exchange interaction is found between the nearest neighbor Mn spins, t...

Relative stabilities of rotamers of the N-acetyl-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-seryl-N'-methyl amide (1) and eleven analogous molecules containing beta-galactose, alpha- and beta-mannose, alpha- and beta-glucose, and L-threonine were calculated to learn whether they could explain the natural preference for 1 in linkages between the carbohydrate and protein in glycoproteins....

Several research groups have recently reported ab initio calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different approaches. We analyze the relations between the two main approaches, based on calculation of the free energies of solid and liquid and on direct simulation of the ...

The interquark potential in charmonium states is calculated in both the zero and nonzero temperature phases from a first-principles lattice QCD calculation. Simulations with two dynamical quark flavors are used with temperatures T in the range 0.4Tc ≲ T ≲ 1.7Tc, where Tc is the deconfining temperature. The correlators of point-split operators are analyzed to gain spatial information about the c...