A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

RESEARCH ARTICLE Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Ferroelectric nanostructures are attracting tremendous interest because they offer a promising route to novel integrated electronic devices such as non-volatile memories and probe-based mass data storage. Here, we demonstrate that high-density arrays of nanostructures of a ferroelectric polymer can be easily fabricated by a simple nano-embossing protocol, with integration densities larger than 33 Gbits inch(-2). The orientation of the polarization axis, about which the dipole moment rotates, is simultaneously aligned in plane over the whole patterned region. Internal structural defects are significantly eliminated in the nanostructures. The improved crystal orientation and quality enable well-defined uniform switching behaviour from cell to cell. Each nanocell shows a narrow and almost ideal square-shaped hysteresis curve, with low energy losses and a coercive field of approximately 10 MV m(-1), well below previously reported bulk values. These results pave the way to the fabrication of soft plastic memories compatible with all-organic electronics and low-power information technology.

http://perso.uclouvain.be/bernard.nysten/sites/default/files/NatureMat_2009_8_62_0.pdf

Regular arrays of highly ordered ferroelectric polymer nanostructures for non-volatile low-voltage memories

The downward flux of particulate organic carbon (POC) decreases significantly in the ocean’s mesopelagic or ‘twilight’ zone due both to abiotic processes and metabolism by resident biota. Bacteria and zooplankton solubilize and consume POC to support their metabolism, but the relative importance of bacteria vs. zooplankton in the consumption of sinking particles in the twilight zone is unknown. We compared losses of sinking POC, using differences in export flux measured by neutrally buoyant sediment traps at a range of depths, with bacteria and zooplankton metabolic requirements at the Hawaii Ocean Time-series station ALOHA in the subtropical Pacific and the Japanese times-series site K2 in the subarctic Pacific. Integrated (150–1,000 m) mesopelagic bacterial C demand exceeded that of zooplankton by up to 3-fold at ALOHA, while bacteria and zooplankton required relatively equal amounts of POC at K2. However, sinking POC flux was inadequate to meet metabolic demands at either site. Mesopelagic bacterial C demand was 3- to 4-fold (ALOHA), and 10-fold (K2) greater than the loss of sinking POC flux, while zooplankton C demand was 1- to 2-fold (ALOHA), and 3- to 9-fold (K2) greater (using our ‘‘middle’’ estimate conversion factors to calculate C demand). Assuming the particle flux estimates are accurate, we posit that this additional C demand must be met by diel vertical migration of zooplankton feeding at the surface and by carnivory at depth—with both processes ultimately supplying organic C to mesopelagic bacteria. These pathways need to be incorporated into biogeochemical models that predict global C sequestration in the deep sea.

/pdf/bacterial-vs-zooplankton-control-of-sinking-particle-flux-in-3uj3ulol5x.pdf

Bacterial vs. zooplankton control of sinking particle flux in the ocean's twilight zone

We present an ab initio framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force constants, which are extracted from density functional calculations using the least absolute shrinkage and selection operator technique. We apply the method to the high-temperature phase of ${\mathrm{SrTiO}}_{3}$ and obtain well-defined phonon quasiparticles that are free from imaginary frequencies. Here we show that the anharmonic phonon frequency of the antiferrodistortive mode depends significantly on the system size near the critical temperature of the cubic-to-tetragonal phase transition. By applying perturbation theory to the SCPH result, phonon lifetimes are calculated for cubic ${\mathrm{SrTiO}}_{3}$, which are then employed to predict lattice thermal conductivity using the Boltzmann transport equation within the relaxation-time approximation. The presented methodology is efficient and accurate, paving the way toward a reliable description of thermodynamic, dynamic, and transport properties of systems with severe anharmonicity, including thermoelectric, ferroelectric, and superconducting materials.

Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO 3 with first-principles anharmonic force constants

Recently, a large number of experimental and theoretical works have revealed a variety of plasmonic nanostructures with the capabilities of Fano resonance (FR) generation. Among these structures, plasmonic oligomers consisting of packed metallic nanoelements with certain configurations have been of significant interest. Oligomers can exhibit FR independently of the polarization direction based on dipole–dipole antiparallel modes without the need to excite challenging high-order modes. The purpose of this review article is to provide an overview of recent achievements on FR of plasmonic nanostructures in recent years. Meanwhile, more attention is given to the optical properties of plasmonic oligomers due to the high potential of such structures in optical spectra engineering.

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Papers

완효성 비료와 4종복비의 혼용 시용이 팔레놉시스의 생육에 미치는 효과