Building capacity for undergraduate education and training in computational molecular science: A collaboration between the MERCURY consortium and the Molecular Sciences Software Institute

The Molecular Sciences Software Institute (MolSSI) is an National Science Foundation (NSF) funded institute that focuses on improving software, education, and training in the computational molecular sciences. Through a collaboration with the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY), the MolSSI has developed resources for undergraduate and other early career students to lay an educational foundation for the next generation of computational molecular scientists. The resources focus on introducing best practices in software engineering to students from the very start to make their software more useable, maintainable, and reproducible.     

Estimation of the Fulfillment of the Local Thermodynamic Equilibrium Criterion for the Plasma Generated by Laser Pulses of Various Shapes at the Surface of a Solid Target

The results of experimental estimation of the fulfillment of the local thermodynamic equilibrium (LTE) criterion for the plasma generated by laser pulses of various duration at the surface of a solid target placed in a gaseous atmosphere at standard pressure are given in the present paper. The fulfillment of all the LTE criteria is demonstrated for an ensemble of neutral atoms contained in the plasma generated by a giant laser pulse or by a laser pulse whose complex shape represents several giant pulses against the background of free-running laser oscillations. The plasma excited by the radiation of a Nd : YAG laser with energy 0.4 J per pulse is examined. We have recorded a resonance broadening of atomic Al and Mg lines. This has allowed us to estimate the density of neutral atoms contained in a plasma plume.     

Errors as Multistable Response Options

Five simulations mimicked benchmark phenomena of intact and dyslexic word naming. Initially, an iterative map was tuned to simulate the frequency × consistency interaction in skilled naming. Subsequently, two model parameters were changed, in turn, to produce the regularization error of surface dyslexia (PINT pronounced to rhyme with /mint/), absent pseudoword (BINT) naming of phonological dyslexia (words are named correctly; pseudowords are not), the semantic error of deep dyslexia (BUSH named as /tree/), and a dissociation in picture naming of spoken versus written responses (the spoken response to a picture of a bush is /tree/, but the written response is BUSH). All errors, except absent pseudoword naming, were simulated as transcritical bifurcations.     

Quasiharmonic approximation for a crystal in the self-consistent field method

An equation of state is derived for fcc crystals on the basis of earlier studies, and the stability of the crystalline phase and polymorphic transitions are discussed.Translated from lzvestiya Vysshikh Uchebnykh Zavedenii Fizika, Vol.12, No. 1, pp. 18–23, January, 1969.     

I,V characteristics of a metal-dielectric-semiconductor system

A study of the I, V characteristics and the switching processes of a metal-(chalcogenide glass)-germanium system is reported.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, Vol. 12, No. 2, pp. 15–19, February, 1969.     

Production of cumulative protons in high-energy hadron-nucleus and nucleus-nucleus interactions

Under conditions of 4π coverage, the production of cumulative protons in π ^?C, pC, ⁴HeC, and CC collisions at high energies is studied on the basis of a large statistical sample. The behavior of inclusive cross sections for cumulative-proton production versus the cumulative number β is found to be universal in the sense that it is independent of the type projectile and primary energy. It is established that the mean number of cumulative protons is also independent of the projectile type and primary energy.     

Phase formation in the K2MoO4-Lu2(MoO4)-Hf(MoO4)2 system and the structural study of triple molybdate K5LuHf(MoO4)6

Interactions in the ternary system K₂MoO₄-Lu₂(MoO₄)₃-Hf(MoO₄)₂ have been studied by X-ray powder diffraction and differential thermal analysis. A new triple (potassium lutetium hafnium) molybdate with the 5: 1: 2 stoichiometry has been found. Single crystals of this molybdate have been grown. Its X-ray diffraction structure has been refined (an X8 APEX automated diffractometer, MoK _α radiation, 1960 F(hkl), R = 0.0166). The trigonal unit cell has the following parameters: a = 10.6536(1) ?, c = 37.8434(8) ?, V = 3719.75(9) ?, Z = 6, space group R c. The mixed 3D framework of the structure is built of Mo tetrahedra sharing corners with two independent (Lu,Hf)O₆ octahedra. Two sorts of potassium atoms occupy large framework voids. Original Russian Text ? E.Yu. Romanova, B.G. Bazarov, R.F. Klevtsova, L.A. Glinskaya, Yu.L. Tushinova, K.N. Fedorov, Zh.G. Bazarova, 2007, published in Zhurnal Neorganicheskoi Khimii, 2007, Vol. 52, No. 5, pp. 815–818.