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.

Surface-enhanced Raman spectra (SERS) of molecules separated by gas chromatography (GC) were measured off-line by condensing the analyte on a moving, liquid-nitrogen-cooled ZnSe window on which a 5 nm layer of silver had been formed by physical vapor deposition. After the components that eluted from the chromatograph had been deposited, the substrate was allowed to warm up to room temperature and transferred to the focus of a Raman microspectrometer where the spectrum of each component was measured. Band intensities in the spectrum of 3 ng of caffeine prepared in this way were approximately the same as in the spectrum of bulk caffeine. By making some logical assumptions, it was shown that identifiable GC/SERS spectra of 30 pg of many molecules could be measured over a 300 cm−1 region in real-time and that if an optimized substrate were used the minimum identifiable quantity could be reduced to 1 pg or less.

Off-line direct deposition gas chromatography/surface-enhanced Raman scattering and the ramifications for on-line measurements.

In Fourier transform infrared spectrometry, the use of analog-to-digital converters clocked at a constant rate leads to interferograms the data points of which are evenly spaced in time. An interpolation step is generally required to resample these data to equal intervals of retardation. Three methods of resampling the data were compared: Fourier interpolation (i.e., zero-filling), cubic interpolation, and digital filter interpolation as described by Brault. These approaches were investigated using both simulated data and interferograms acquired from an ultra-rapid scanning Fourier transform infrared spectrometer. In both cases, the optical path difference varied sinusoidally with time and interferograms were sampled at equal time intervals. It was shown that the data processing time can be reduced significantly, relative to previous methods, through the application of Brault's method, which can be considered as three separate steps involving a first-, second-, and third-order correction. If only the first-order correction for the local phase relationship between the sampling grids is applied, the noise level of resulting spectra is similar to that obtained by cubic fitting, but the data processing time is reduced significantly. If the second-order correction for the variation of velocity is also used, the data processing time is approximately the same as the first-order correction, while the signal-to-noise ratio of the spectra is increased significantly. The implementation of the third-order correction for channel delay mismatch appears to be unnecessary for this instrument because the detector channel delays are small.

Improved Data Processing by Application of Brault's Method to Ultra-Rapid-Scan FT-IR Spectrometry

Etude comparative des deux techniques d'analyse. Influence de l'epaisseur de l'echantillon, donc de la volatilite de la phase mobile, dans le cas de couplage de la spectrometrie IR avec la chromatographie

Comparison of diffuse reflectance and diffuse transmittance spectrometry for infrared microsampling

Comparison of methods for calculating thermodynamic properties of binary mixtures in the sub and super critical state: Lee-Kesler and cubic equations of state for binary mixtures containing either CO2 or H2S

Peter R. Griffiths

Papers

Off-line direct deposition gas chromatography/surface-enhanced Raman scattering and the ramifications for on-line measurements.

Improved Data Processing by Application of Brault's Method to Ultra-Rapid-Scan FT-IR Spectrometry

Comparison of diffuse reflectance and diffuse transmittance spectrometry for infrared microsampling

Comparison of methods for calculating thermodynamic properties of binary mixtures in the sub and super critical state: Lee-Kesler and cubic equations of state for binary mixtures containing either CO2 or H2S

FT-IR interface for capillary gas, liquid, and supercritical fluid chromatography