STM simulation of molecules on ultrathin insulating overlayers using tight-binding: Au-pentacene on NaCl bilayer on Cu

We present fast and efficient tight-binding (TB) methods for simulating scanning tunneling microscopy (STM) imaging of adsorbate molecules on ultrathin insulating films. Due to the electronic decoupling of the molecule from the metal surface caused by the presence of the insulating overlayer, STM can be used to image the frontier molecular orbitals of the adsorbate. These images can be simulated with a very efficient scheme based on hopping integrals which also enables the analysis of phase shifts in the STM current. Au-pentacene complex adsorbed on a NaCl bilayer on Cu substrate provides an intricate model system which has been previously studied both experimentally and theoretically. Our calculations indicate that the complicated shape of the molecular orbitals may cause multivalued constant current surfaces - leading to ambiguity of the STM image. The results obtained using the TB methods are found to be consistent with both DFT calculations and experimental data.     

T-matrix calculation via discrete dipole approximation,point matching and exploiting symmetry

We present a method of incorporating the discrete dipole approximation (DDA) method with the point matching method to formulate the T-matrix for modelling arbitrarily shaped microsized objects. The T-matrix elements are calculated using point matching between fields calculated using vector spherical wave functions and DDA. When applied to microrotors, their discrete rotational and mirror symmetries can be exploited to reduce memory usage and calculation time by orders of magnitude; a number of optimization methods can be employed based on the knowledge of the relationship between the azimuthal mode and phase at each discrete rotational point, and mode redundancy from Floquet's theorem. A ‘reduced-mode’ T-matrix can also be calculated if the illumination conditions are known.     

Reactor decay heat in 239Pu: solving the γ discrepancy in the 4-3000-s cooling period

The β feeding probability of (102,104,105,106,107)Tc, 105Mo, and 101Nb nuclei, which are important contributors to the decay heat in nuclear reactors, has been measured using the total absorption technique. We have coupled for the first time a total absorption spectrometer to a Penning trap in order to obtain sources of very high isobaric purity. Our results solve a significant part of a long-standing discrepancy in the γ component of the decay heat for 239Pu in the 4-3000 s range.     

Collectivity and configuration mixing in 186,188Pb and 194Po

Lifetimes of prolate intruder states in 186Pb and oblate intruder states in 194Po have been determined by employing, for the first time, the recoil-decay tagging technique in recoil distance Doppler-shift lifetime measurements. In addition, lifetime measurements of prolate states in 188Pb up to the 8+ state were carried out using the recoil-gating method. The B(E2) values have been deduced from which deformation parameters |beta2|=0.29(5) and |beta2|=0.17(3) for the prolate and the oblate bands, respectively, have been extracted. The results also shed new light on the mixing between different shapes.     

Assignment of levels in <Superscript>208</Superscript>Fr and 10<Superscript>-</Superscript> isomers in the odd-odd isotones <Superscript>206</Superscript>At and <Superscript>208</Superscript>Fr

Excited states in ²⁰⁸Fr have been identified using the ¹⁹⁷Au(¹⁶O, 5n)²⁰⁸Fr reaction and a variety of time-correlated g \gamma -ray and conversion electron spectroscopic techniques. Transitions above and below a t \tau = 623(16) ns 10^- isomer are placed in the level scheme. This isomer is analogous to that observed in the odd-odd isotone ²⁰⁶At for which additional spectroscopic information is also obtained, including a precise lifetime of t \tau = 1173(30) ns. The g \gamma -rays assigned to ²⁰⁸Fr are the same as the main transitions erroneously assigned to ²⁰⁹Fr in previous work.     

Forces in optical tweezers with radially and azimuthally polarized trapping beams

It has been suggested that radially polarized beams can be used to improve the performance of optical tweezers, with reduced scattering force resulting from both the polarization and the dark center of the beam [Opt. Lett. 32, 1839 (2007)]. We calculate the forces on particles in such traps, using rigorous electromagnetic theory, comparing the results with azimuthally polarized beam, circularly polarized LG 01 beams, and Gaussian beams. Our results agree qualitatively with Opt. Lett. 32, 1839 (2007), but differ quantitatively.     

Production of Bioactive Peptides from Baltic Herring (Clupea harengus membras): Dipeptidyl Peptidase-4 Inhibitory,Antioxidant and Antiproliferative Properties

This study aimed to produce bioactive protein hydrolysates from undervalued fish, namely Baltic herring, and its filleting by-products. Protein hydrolysates were produced with Alcalase and Flavourzyme to achieve effective hydrolysis. The hydrolysates were evaluated for chemical composition, molecular weight distribution, antioxidant capacity, dipeptidyl-peptidase 4 (DPP4) inhibitory activity, effects on cell proliferation and surface hydrophobicity. The protein content of the hydrolysates was high, from 86% to 91% (dm), while the fat content was low, from 0.3% to 0.4% (dm). The hydrolysates showed high DPP4 inhibition activities with IC₅₀ values from 5.38 mg/mL to 7.92 mg/mL. The scavenging activity of the hydrolysates towards DPPH was low, but an intermediate Folin–Ciocalteu reducing capacity and Cu²⁺ chelating ability was observed. The solid phase extraction with Sep-Pak C18 cartridges increased the DPP4 inhibition activity and antioxidant capacity, indicating peptides’ crucial role in the bioactivities. The cytotoxicity of the hydrolysates was evaluated on the HCT8, IMR90, and A549 cell lines. The hydrolysates inhibited cell growth in the cancer and normal cells, although they did not reduce cell viability and were not lethal. Overall, our results indicate that protein hydrolysates from Baltic herring have potential as health-promoting foods and nutraceuticals, especially for enhancing healthy blood glucose regulation.     

Use of vibrational spectroscopy to study protein and DNA structure,hydration, and binding of biomolecules: A combined theoretical and experimental approach

We report on our work with vibrational absorption, vibrational circular dichroism, Raman scattering, Raman optical activity, and surface‐enhanced Raman spectroscopy to study protein and DNA structure, hydration, and the binding of ligands, drugs, pesticides, or herbicides via a combined theoretical and experimental approach. The systems we have studied systematically are the amino acids (L ‐alanine, L ‐tryptophan, and L ‐histidine), peptides (N‐4271 acetyl L ‐alanine N′‐methyl amide, N‐acetyl L ‐tryptophan N′‐methyl amide, N‐acetyl L ‐histidine N′‐methyl amide, L ‐alanyl L ‐alanine, tri‐L ‐serine, N‐acetyl L ‐alanine L ‐proline L ‐tyrosine N′‐methyl amide, Leu‐enkephalin, cyclo‐(gly‐L ‐pro)₃, N‐acetyl (L ‐alanine)_n N′‐methyl amide), 3‐methyl indole, and a variety of small molecules (dichlobenil and 2,6‐dochlorobenzamide) of relevance to the protein systems under study. We have used molecular mechanics, the SCC‐DFTB, SCC‐DFTB+disp, RHF, MP2, and DFT methodologies for the modeling studies with the goal of interpreting the experimentally measured vibrational spectra for these molecules to the greatest extent possible and to use this combined approach to understand the structure, function, and electronic properties of these molecules in their various environments. The application of these spectroscopies to biophysical and environmental assays is expanding, and therefore a thorough understanding of the phenomenon from a rigorous theoretical basis is required. In addition, we give some exciting and new preliminary results which allow us to extend our methods to even larger and more complex systems. The work presented here is the current state of the art to this ever and fast changing field of theoretical spectroscopic interpretation and use of VA, VCD, Raman, ROA, EA, and ECD spectroscopies. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006