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.

Attenuated total reflection (ATR) spectroscopy is now the most popular sampling technique for the measurement of infrared spectra of condensed phase samples. Most practitioners of ATR spectroscopy use the equation for depth of penetration, dp, to estimate the path length of the evanescent wave through the sample. However, the effective path length, de, of the evanescent wave in an ATR measurement, i.e., the equivalent path length in a transmission measurement that would lead to an absorption band of the same intensity, is a more accurate metric than dp. In measurements designed to obtain the absorptivity of bands in the spectrum of a strongly absorbing viscous liquid, we have shown that the refractive index used in the expressions for de must be modified to take into account the effect of anomalous dispersion before accurate effective path lengths and band absorptivities can be measured.

Effective Path Length in Attenuated Total Reflection Spectroscopy

Transform Techniques in Chemistry

The absolute and relative differences in amide I and amide II band intensities of albumin, β-lactoglobulin, and myoglobin as measured by attenuated total reflection infrared (ATR-IR) spectrometry, transmission of aqueous solutions, and KBr disks and diffuse reflectance (DR) spectrometry are compared. The amide I/II intensity ratios of the proteins sampled by ATR, DR, and transmission spectrometry of KBr disks were similar and were significantly different from the intensity ratios of the proteins in solution. The absolute amide II band intensity of dissolved proteins did not vary significantly with changes in pH. The difference in amide I/II intensity ratios between solution and adsorbed proteins was attributed to differences in secondary and possible tertiary structure. The thickness of each protein film was estimated with the use of the absorptivities calculated from the amide II band intensities of the KBr disk spectra. pH had a significant influence on the thickness of the adsorbed films. Differences in film thickness were attributed to a difference in the orientation of the protein molecules at the surface of the germanium internal reflection element.

Comparison of the Amide I/II Intensity Ratio of Solution and Solid-State Proteins Sampled by Transmission, Attenuated Total Reflectance, and Diffuse Reflectance Spectrometry

Peter R. Griffiths

Papers

Effective Path Length in Attenuated Total Reflection Spectroscopy

Transform Techniques in Chemistry

Comparison of the Amide I/II Intensity Ratio of Solution and Solid-State Proteins Sampled by Transmission, Attenuated Total Reflectance, and Diffuse Reflectance Spectrometry

Raman spectroscopic studies of explosive materials: towards a fieldable explosives detector

Diffuse reflectance infrared spectrometry of powdered coals