Analytic gradient of the combined conductorlike polarizable continuum model (CPCM) and time-dependent density functional theory method is derived and implemented. Due to the use of the fixed points with variable areas tessellation scheme, the excited state potential energy surfaces (PESs) are rigorously continuous and smooth. The CPCM/TD-B3LYP method is used to study an analog of the photoactiv...

A 100 MeV electron laser wakefield injector based on a sub-millimeter gas cell is presented. The gas cell, used mainly to overcome the density inhomogeneity associated with gas jets, is capable of yielding a homogeneous plasma source with densities less than 2 x 10 cm. Sharp step plasma density boundaries were obtained by using the laser to drill the gas cell pinholes as small as 100 μm in diam...

A mean-field crossover generated by the Maxwell construction is defined as dividing interface for vapor–liquid area. new density-profile equation thus derived turns out to be highly accurate not only in reproducing simulation data but also predicting pressure differences. By using density gradient theory incorporated with equations of state, we explore area intrinsic free energy and isobaric he...

We present an analytic approach to predict gas density and temperature profiles in dark matter haloes. We assume that the gas density profile traces the dark matter profile in outer parts of the haloes, as suggested by a number of hydrodynamic simulations. Under this assumption the hydrostatic equilibrium uniquely fixes the two free parameters in the model, the mass– temperature normalization a...

In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...

We have created a high-density gas of interacting positronium (Ps) atoms by irradiating a thin film of nanoporous silica with intense positron bursts and measured the Ps lifetime using a new single-shot technique. When the positrons were compressed to 3.3 x 10(10) cm-2, the apparent intensity of the orthopositronium lifetime component was found to decrease by 33%. We believe this is due to a co...