6.2.2. Definition of Effective Properties 3064 6.3. Response Properties to Magnetic Fields 3066 6.3.1. Nuclear Shielding 3066 6.3.2. Indirect Spin−Spin Coupling 3067 6.3.3. EPR Parameters 3068 6.4. Properties of Chiral Systems 3069 6.4.1. Electronic Circular Dichroism (ECD) 3069 6.4.2. Optical Rotation (OR) 3069 6.4.3. VCD and VROA 3070 7. Continuum and Discrete Models 3071 7.1. Continuum Methods within MD and MC Simulations 3072

/pdf/quantum-mechanical-continuum-solvation-models-3edv963g14.pdf

Quantum mechanical continuum solvation models.

This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is composed of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 300 additional molecules important in different areas of atmospheric science have been added to the database. The compilation can be accessed through www.hitran.org. Most of the HITRAN data have now been cast into an underlying relational database structure that offers many advantages over the long-standing sequential text-based structure. The new structure empowers the user in many ways. It enables the incorporation of an extended set of fundamental parameters per transition, sophisticated line-shape formalisms, easy user-defined output formats, and very convenient searching, filtering, and plotting of data. A powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided.

/pdf/the-hitran-2008-molecular-spectroscopic-database-1ud8clpej3.pdf

The HITRAN 2008 molecular spectroscopic database

Jenny Schneider,*,† Masaya Matsuoka,‡ Masato Takeuchi,‡ Jinlong Zhang, Yu Horiuchi,‡ Masakazu Anpo,‡ and Detlef W. Bahnemann*,† †Institut fur Technische Chemie, Leibniz Universitaẗ Hannover, Callinstrasse 3, D-30167 Hannover, Germany ‡Faculty of Engineering, Osaka Prefecture University, 1 Gakuen-cho, Sakai Osaka 599-8531, Japan Key Lab for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237, China

Understanding TiO2 photocatalysis: mechanisms and materials.

In this work we investigated the antibacterial properties of differently shaped silver nanoparticles against the gram-negative bacterium Escherichia coli, both in liquid systems and on agar plates. Energy-filtering transmission electron microscopy images revealed considerable changes in the cell membranes upon treatment, resulting in cell death. Truncated triangular silver nanoplates with a {111} lattice plane as the basal plane displayed the strongest biocidal action, compared with spherical and rod-shaped nanoparticles and with Ag+ (in the form of AgNO3). It is proposed that nanoscale size and the presence of a {111} plane combine to promote this biocidal property. To our knowledge, this is the first comparative study on the bactericidal properties of silver nanoparticles of different shapes, and our results demonstrate that silver nanoparticles undergo a shape-dependent interaction with the gram-negative organism E. coli.

http://www.omnis-mg.hr/Radovi/EC-oblik-koreja.pdf

Does the antibacterial activity of silver nanoparticles depend on the shape of the nanoparticle? A study of the Gram-negative bacterium Escherichia coli.

Infrared spectroscopy of proteins.

It is shown that reduction of particle size for ground durum wheat does not cause a concomitant decrease in the amount of specular reflection observed in the mid-infrared spectrum of the neat sample. Specular reflection can be reduced, but not completely eliminated, by dilution of the wheat in a nonabsorbing matrix such as KCl. The lack of dependence of mid-infrared diffuse reflection spectra of neat ground durum wheat on particle size is explained by the morphology of the surface of each particle and the low effective depth of penetration of mid-infrared radiation into particles of very high absorptivity. It is concluded that mid-infrared diffuse reflection spectra of wheats do not provide information characteristic of the overall composition of the wheat when the particle size exceeds a few micrometers, but that near-infrared diffuse reflection spectra will provide representative analytical data even when the particle size is large.

Effects of Sample Dilution and Particle Size/Morphology on Diffuse Reflection Spectra of Carbohydrate Systems in the Near- and Mid-Infrared. Part II: Durum Wheat

The surface-enhanced infrared spectrometry of nitrophenols on copper and silver films has been investigated. When molecules with strong electron-withdrawing groups, such as nitro groups, are adsorbed to coinage-group metals, sizeable changes in the infrared spectrum are observed. These changes can be attributed to donor−acceptor interactions between the nitro group and the metal which change the structure of the molecule. These chemical changes cause spectroscopic changes which influence the suitability of surface-enhanced infrared absorption for use in hyphenated techniques.

Influence of Chemical Interactions on the Surface-Enhanced Infrared Absorption Spectrometry of Nitrophenols on Copper and Silver Films

Les polymeres microbiens qui accrochent des cellules aux surfaces presentent une liaison des ions cuivre en suspensions aqueuses, fortement influencee par le pH. Ils engendrent egalement la deterioration d'un film metallique de cuivre plonge dans l'eau

Role of bacterial exopolymers in the deterioration of metallic copper surfaces

Capillary GC/FT-IR.

The optimum volume for a flow-through gas cell used in the gas chromatography-infrared spectroscopy interface (GC-ir) is shown to be equal to the volume of carrier gas between the half-width points of the GC peak. The optimum length and diameter for lightpipe gas cells for GC fractions separated using ⅛ in. packed columns and support-coated open tubular columns has been calculated for infrared measurements made using a rapid-scanning Fourier transform infrared spectrometer with either a triglycine sulfate or a mercury cadmium telluride detector. A sampling trigger actuated by the inflection points of the GC peak has been shown to be superior to the more usual threshold type of trigger. Expressions for the delay time between actuation of the trigger and initiation of data collection are also derived.

Peter R. Griffiths

Papers

Effects of Sample Dilution and Particle Size/Morphology on Diffuse Reflection Spectra of Carbohydrate Systems in the Near- and Mid-Infrared. Part II: Durum Wheat

Influence of Chemical Interactions on the Surface-Enhanced Infrared Absorption Spectrometry of Nitrophenols on Copper and Silver Films

Role of bacterial exopolymers in the deterioration of metallic copper surfaces

Capillary GC/FT-IR.

Optimized Sampling in the Gas Chromatography-Infrared Spectroscopy Interface