The highly purified soluble ATP synthetase complex from mitochondria, containing energy-transfer Factor A (the terminal ADP phosphorylation enzyme of oxidative phosphorylation) and Factor D, catalyzes ATP-P(i) and ATP-ADP exchange reactions. The ATP-P(i) exchange activity is inhibited by low concentrations of the uncouplers of oxidative phosphorylation, oligomycin and p-chloromercnriphenylsulfo...

Four types of reaction mechanisms for the oxo ligand exchange of monomeric and dimeric neptunyl(VI) hydroxide in aqueous solution were explored computationally using density functional theory (DFT) and ab initio classical molecular dynamics. The obtained results were compared with previous studies on the oxo exchange of uranyl hydroxide, as well as with experiments. It is found that the stable ...

Chlamydiales and Rickettsiales as metabolically impaired, intracellular pathogenic bacteria essentially rely on "energy parasitism" by the help of nucleotide transporters (NTTs). Also in plant plastids NTT-type carriers catalyze ATP/ADP exchange to fuel metabolic processes. The uptake of ATP4-, followed by energy consumption and the release of ADP3-, would lead to a metabolically disadvantageou...

Ceria is an interesting material for high temperature redox applications like solar-thermal splitting of CO2 and H2O. Technical implementation and reactor design for solar-thermal redox-based fuel generation requires reliable data for the chemical surface exchange coefficient and the chemical diffusivity of oxygen. The results of thermogravimetric relaxation experiments and equilibrium oxygen i...

We extend the exchange fluctuation theorem for energy exchange between thermal quantum systems beyond the assumption of molecular chaos, and describe the nonequilibrium exchange dynamics of correlated quantum states. The relation quantifies how the tendency for systems to equilibrate is modified in high-correlation environments. In addition, a more abstract approach leads us to a "correlation f...

We describe an accurate and efficient extension of Chawla and Voth's [J. Chem. Phys. 108, 4697 (1998)] plane-wave based algorithm for calculating exchange energies, exchange energy densities, and exchange energy gradients with respect to wave-function parameters in systems of electrons subject to periodic boundary conditions. The theory and numerical results show that the computational effort s...

In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBondi...

The binding energy of nuclear matter including exchange and pionic effects is calculated in a quark-meson coupling model with massive constituent quarks. As in the case with elementary nucleons in QHD, exchange effects are repulsive. However, the coupling of the mesons directly to the quarks in the nucleons introduces a new effect on the exchange energies that provides an extra repulsive contri...

The stable magnetization configurations of a ferromagnet on a quasiperiodic tiling have been derived theoretically. The magnetization configuration is investigated as a function of the ratio of the exchange to the dipolar energy. The exchange coupling is assumed to decrease exponentially with the distance between magnetic moments. It is demonstrated that for a weak exchange interaction the new ...

We use the variational quantum Monte Carlo method to calculate the density-functional exchange-correlation hole n(xc), the exchange-correlation energy density e(xc), and the total exchange-correlation energy E(xc) of several strongly inhomogeneous electron gas systems. We compare our results with the local density approximation and the generalized gradient approximation. It is found that the no...