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 infrared absorption (SEIRA) has been observed by transmission spectroscopy on a vapor-deposited platinum substrate. Monolayers of p-nitrothiophenol (p-NTP) adsorbed on thin island films of platinum were used to probe the enhancement and distortion of the absorption bands of p-NTP. The greatest enhancement was accompanied by distortion of the strongest band in the spectrum of p-NTP into a bipolar shape. The magnitude of enhancement was dependent on the size of the metal islands and their proximity to each other. The applicability of the surface selection rule to SEIRA was confirmed by the weakness of the antisymmetric NO2 stretching band in the spectra of the self-assembled monolayers. Although these preliminary transmission studies show only modest (~10×) enhancement when p-NTP is vapor-deposited onto platinum films, the potential of SEIRA for transmission studies on platinum island films has been established.

Surface-Enhanced Infrared Absorption Spectroscopy of p-Nitrothiophenol on Vapor-Deposited Platinum Films

D uring the last decade, Raman spectroscopy has become more popular than at any other time in its 70-year history. Several factors have contributed to this explosive increase in usage. Sample preparation for Raman spectrometry has always been easy, but when visible lasers were used to excite the Raman spectrum, the majority of samples gave rise to such high ̄ uorescence that the Raman spectrum was dominated by the shot noise associated with the ̄ uorescence. The accessibility to longer wavelength lasers, such as the 785

https://journals.sagepub.com/doi/pdf/10.1366/0003702001949924

Factors Affecting the Performance of Bench-Top Raman Spectrometers. Part I: Instrumental Effects

A novel technique for interfacing a microbore reversed-phase high-performance liquid chromatograph and Fourier transform infrared (FT-IR) spectrometer has been developed. Warm helium gas is passed through the outer of two concentric fused-silica tubes while the effluent from a liquid chromatograph is passed through the inner tube. The tubes are housed in a vacuum chamber equipped with a rotatable stage used for solute deposition

Reversed-phase liquid chromatography/Fourier transform infrared spectrometry using concentric flow nebulization

A Fourier transform infrared spectrometer equipped with a cylindrical internal reflection element was used to sample the solid—liquid interface of a metallic copper film submerged in an aqueous acidic polysaccharide solution. The presence of a polysaccharide absorption band at 1050 cm−1 in a water-subtracted spectrum supported previous spectroscopic data indicating polymer accumulation at the surface of the film. Firm binding of the polysaccharide to the surface after a 17-day exposure period was demonstrated by the retention of the 1050-cm−1 absorption band in spectra obtained after gentle rinsing of the film surface with polymer-free water. The sampling technique also provided evidence which suggests that acidic polysaccharides, including the firmly bound exopolymers produced by adherent cells of a freshwater sediment bacterium, promoted deterioration of the copper film. Internal reflection Fourier transform infrared spectroscopy appeared to be a useful, nondestructive method to study the sorption of biomolecules to a solid metal surface submerged in an aqueous medium.

Characterization of interfacial phenomena occurring during exposure of a thin copper film to an aqueous suspension of an acidic polysaccharide

VOLUME 1: THEORY AND INSTRUMENTATION Introduction to the Theory and Practice of Vibrational Spectroscopy Instrumentation for Mid- and Far-infrared Spectroscopy Instrumentation for Near-infrared Spectroscopy Instrumentation for Raman Spectroscopy Time-resolved Spectroscopy Dichroism and Optical Activity in Vibrational Spectroscopy Surface-enhanced Vibrational Spectroscopy Other Instrumental Approaches for Vibrational Spectroscopy Calibration Procedures and Standards for Vibrational Spectroscopy VOLUME 2: SAMPLING TECHNIQUES Mid- and Near-infrared Transmission Spectroscopy Mid-infrared External Reflection Spectroscopy Mid-infrared Internal Reflection Spectroscopy Diffuse Reflection Spectroscopy Other IR Sampling Techniques Raman Spectroscopy Low Temperature and High Pressure Sampling Techniques Microscopy Depth profiling by Vibrational Spectroscopy Optical Conduits for Vibrational Specroscopy Hyphenated Techniques Atmospheric VOLUME 3: SAMPLE CHARACTERIZATION AND SPECTRAL DATA PROCESSING Spectra-Structure Correlations Group Theoretical and Numerical Approaches to the Calculation of Vibrational Spectra Discrimant Analysis Two-dimensional (2D) Analysis Spectral Enhancement and Band Resolution Techniques Quantitative Analysis Anomalies, Atifacts and Common Errors in Using Vibrational Spectroscopy Techniques Glossary VOLUME 4: APPLICATIONS IN INDUSTRY, MATERIALS AND THE PHYSICAL SCIENCES Analysis and Characterization of Polymers and Rubbers Rheo-optical Measurements of Polymers and Rubbers Materials Science Spectoelectrochemistry Process Vibrational Spectroscopy Atmospheric and Astronomical Vibrational Spectroscopy Industrial Applications of Vibrational Spectroscopy Forensic Applications of Vibrational Spectroscopy Catalysis Other Applications of Vibrational Spectroscopy Vibrational Spectroscopy in Education VOLUME 5: APPLICATIONS IN LIFE, PHARMACEUTICAL AND NATURAL SCIENCES Biomedical Applications Biochemical Applications Pharmaceutical Applications Food Science Agricultural Applications Abbreviations and Acronyms, Glossary, List of Contributors and Subject Index

Peter R. Griffiths

Papers

Surface-Enhanced Infrared Absorption Spectroscopy of p-Nitrothiophenol on Vapor-Deposited Platinum Films

Factors Affecting the Performance of Bench-Top Raman Spectrometers. Part I: Instrumental Effects

Reversed-phase liquid chromatography/Fourier transform infrared spectrometry using concentric flow nebulization

Characterization of interfacial phenomena occurring during exposure of a thin copper film to an aqueous suspension of an acidic polysaccharide

Theory and Instrumentation