We have developed a rapid semiquantitative model for evaluating the relative susceptibilities of different sites on drug molecules to metabolism by cytochrome P450 3A4. The model is based on the energy necessary to remove a hydrogen radical from each site, plus the surface area exposure of the hydrogen atom. The energy of hydrogen radical abstraction is conventionally measured by AM1 semiempiri...

Block-localized wave function (BLW) method, which is a variant of the ab initio valence bond (VB) theory, was employed to explore the nature of resonance-assisted hydrogen bonds (RAHBs) and to investigate the mechanism of synergistic interplay between pi delocalization and hydrogen-bonding interactions. We examined the dimers of formic acid, formamide, 4-pyrimidinone, 2-pyridinone, 2-hydroxpyri...

The ability of renewable resources to provide all of society's energy needs is shown by using the United States as an example. Various renewable systems are presented, and the issues of energy payback, carbon dioxide abatement, and energy storage are addressed. Pathways for renewable hydrogen generation are shown, and the implementation of hydrogen technologies into the energy infrastructure is...

in isobaric models for inertial confinement fusion it is assumed that the target configurationat stagnation time (maximum compression) consists of two regions, hot spark and cold fuel, respectively.here the conditions of spark formation and ignition in hydrogen equimolar isotopes in central sparkignition are investigated and permissible values of hs and ts are evaluated numerically. by introduc...

We propose new isoreticular metal-organic framework (IRMOF) materials to increase the hydrogen storage capacity at room temperature. Based on the potential-energy surface of hydrogen molecules on IRMOF linkers and the interaction energy between hydrogen molecules, we estimate the saturation value of hydrogen sorption capacity at room temperature. We discuss design criteria and propose new IRMOF...

BACKGROUND The future hydrogen economy offers a compelling energy vision, but there are four main obstacles: hydrogen production, storage, and distribution, as well as fuel cells. Hydrogen production from inexpensive abundant renewable biomass can produce cheaper hydrogen, decrease reliance on fossil fuels, and achieve zero net greenhouse gas emissions, but current chemical and biological means...

In this theoretical investigation, a hybrid power generation system utilizing wind energy and hydrogen storage is presented. Firstly, the available wind energy is determined, which is followed by evaluating the e$ciency of the wind energy conversion system. A revised model of windmill is proposed from which wind power density and electric power output are determined. When the load demand is les...

The effect of a homogeneous external electric field parallel to the hydrogen bond in the FH...FH dimer has been studied by theoretical methods. The quantum theory of atoms in molecules methodology has been used for analyzing the electron distribution of the dimer, calculated with different hydrogen bond distances and external field magnitudes. It is shown that an electric field in the opposite ...

The rapid consumption of petroleum deposits and the escalating air pollution problems caused by burning fossil fuels have driven the global research community to look for cleaner and renewable energy resources. Albeit not a primary energy source, hydrogen is an ideal energy carrier. It almost triples the gravimetric heat of combustion of gasoline (120 MJ kg 1 vs. 44.5 MJ kg ). More importantly,...