Previously, Turi and Borgis [J. Chem. Phys. 117, 6186 (2002)] parametrized an electron-water interaction potential, intended for use in simulations of hydrated electrons, by considering H(2)O(-) in the "static exchange" (essentially, frozen-core Hartree-Fock) approximation, then applying an approximate Phillips-Kleinman procedure to construct a one-electron pseudopotential representing the elec...

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an auxiliary interacting Fermion system. A short-range Hubbard-type interaction is introduced by a rigorous manner with a residual term for the exchange-correla...

Nitric oxide (NO) produced by NO synthase (NOS) participates in diverse physiological processes such as vasodilation, neurotransmission, and the innate immune response. Mammalian NOS isoforms are homodimers composed of two domains connected by an intervening calmodulin-binding region. The N-terminal oxidase domain binds heme and tetrahydrobiopterin and the arginine substrate. The C-terminal red...

The ability to generate small transverse emittance is perhaps the main limiting factor for the performance of high-gain x-ray free-electron lasers (FELs). Noting that beams from an rf photocathode gun can have energy spread much smaller than required for efficient FEL interaction, we present a method to produce normalized transverse emittance at or below about 0:1 m, which will lead to a signif...

Electron microscopy has significantly impacted many areas of science and engineering due to its unprecedented atomic and molecular resolution. Yet, the imaging of biological and other sensitive specimens has been limited because of sample damage induced by the energetic electrons necessary for imaging. The radiation dose received by a specimen during imaging with an electron microscope operatin...

A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the transfer of an electron at any given ionic configuration (the Marcus energy gap) is accurately assessed within ground-state density-functional theory via a n...

We present an efficient method for obtaining the effective single-particle potential for electrons within density functional theory (DFT). In contrast to the independent atom model (IAM) often used to interpret microscopy experiments, our method includes the contributions from charge redistribution and exchange-correlation interactions in a realistic system. The method allows calculation of the...

Sensitive SQUID-NMR measurements were used to study the mutual interactions in the highly polarized nuclear-spin system of rhodium metal. The dipolar coupling gives rise to a weak double-spin-flip resonance. The observed frequency shifts allow deducing separately the dipolarlike contribution and the isotropic exchange term. For the first time, such measurements were extended to negative absolut...