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1 online resource (788 pages) : illustrations.
  • 1. Stark-Induced Adiabatic Passage Processes to Selectively Prepare Vibrationally Excited Single and Superposition of Quantum States 2. Advances in Two-Dimensional Correlation Spectroscopy (2DCOS) 3. Applications of 2D-IR Spectroscopy to Probe the Structural Dynamics of DNA 4. Vibrational Potential Energy Surfaces in Ground and Excited Electronic States 5. Structures and Dipole Moments of Molecules in Their Electronically Excited States 6. Two-Color Pulsed-Field Ionization-Photoelectron Spectroscopy: A Quest to Benchmark State-of-the-Art ab initio Quantum Electronic Structure Calculations of Spectroscopic and Energetic Properties for Transition Metal-Containing Species 7. Advances in Far-Ultraviolet Spectroscopy in the Solid and Liquid States 8. Development of Sub-10 fs Visible-NIR, UV, and DUV Pulses and Their Applications to Ultrafast Spectroscopy 9. Biomedical Applications of Surface-Enhanced Raman Scattering Spectroscopy 10. SERS Biomedical Applications: Diagnostics, Forensics, and Metabolomics 11. Quantitative Spectrometry of Complex Molecular Systems by Hypothetical Addition Multivariate Analysis With Numerical Differentiation (HAMAND) 12. Progress in FAST CARS Toward Quantum Biophotonics 13. Coherent Raman Generation in Solid-State Materials Using Spatial and Temporal Laser Field Shaping 14. Vibrational Optical Activity: From Small Chiral Molecules to Protein Pharmaceuticals and Beyond 15. High-Resolution Laboratory Terahertz Spectroscopy and Applications to Astrophysics 16. Studying Interaction, Ion-Pair Formation, and Mixing Behavior of Protic Ionic Liquids by Means of Far-Infrared Spectroscopy 17. Advancements in Microwave Spectroscopy 18. Nitric Oxide Laser-Induced Fluorescence Imaging Methods and Their Application to Study High-Speed Flows 19. Photogeneration of Rare Molecules in Cryogenic Matrices: Spectroscopists' Adventures in Wonderland 20. Matrix Isolation Spectroscopic Studies: Thermal and Soft Photochemical Bimolecular Reactions 21. Theory of Enantiomer-Specific Microwave Spectroscopy.
  • (source: Nielsen Book Data)9780128112205 20171211
Frontiers and Advances in Molecular Spectroscopy once again brings together the most eminent scientists from around the world to describe their work at the cutting-edge of molecular spectroscopy. Much of what we know about atoms, molecules and the nature of matter has been obtained using spectroscopy over the last one hundred years or so. Going far beyond the topics discussed in Jaan Laane's earlier book on the subject, these chapters describe new methodologies and applications, instrumental developments and theory, which are taking spectroscopy into still new frontiers. The robust range of topics once again demonstrates the wide utility of spectroscopic techniques. New topics include ultrafast spectroscopy of the transition state, SERS/far-uv spectroscopy, femtosecond coherent anti-Stokes Raman spectroscopy, high-resolution laser induced fluorescence spectroscopy, Raman spectroscopy and biosensors, vibrational optical activity, ultrafast two-dimensional spectroscopy, biology with x-ray lasers, isomerization dynamics and hydrogen bonding, single molecule imaging, spectra of intermediates, matrix isolation spectroscopy and more.
(source: Nielsen Book Data)9780128112205 20171211
1 online resource.
  • 1. Linear and non-linear Teraherz spectroscopy and Applications to biological and pharmaceutical sciences 2. Recent developments in the mid-infrared spectroscopy3. Near-IR Spectroscopy and its applications4. Two-Dimensional Correlation Spectroscopy: Applications in Vibrational and Optical Spectroscopy5. Spectroscopy of Cold Molecules in matrices: Study of conformational changes, Non-covalent interactions, and Noble-gas compounds6. Ultrafast Coherent Spectroscopy/Microscopy and Applications7. SERS, Single-Molecule SERS, and TERS (Tip-enhanced Raman Spectroscopy)8. Femtosecond spectroscopy and investigation of ultrafast dynamics in condensed matters9. Laser spectroscopy for nano-materials10. Recent Advances in Resonance Raman Spectroscopy11. Laser Applications to spectroscopy of unstable species12. Laser Breakdown spectroscopy and Applications13. Photoacoustic Spectroscopy14. Application of Raman spectroscopy in Art and Cultural Heritage materials (Pigment Analysis, Biomolecules, Corrosion, Ceramics, Glasses, and Enamels, Minerals and Gemstones etc.).
  • (source: Nielsen Book Data)9780128498835 20171017
Molecular and Laser Spectroscopy: Advances and Applications provides students and researchers with an up-to-date understanding of the fast-developing area of molecular and laser spectroscopy. Editor V.P. Gupta has brought together the eminent scientists on a selection of topics to develop a systematic approach, first covering basic principles needed to understand each cutting-edge technique and application. This book acts as a standard reference for advanced students of molecular and laser spectroscopy and as a graduate text for new entrants in the field. The book covers a wide range of applications of molecular and laser spectroscopy in diverse areas ranging from materials to medicine and defence, biomedical research, environmental monitoring, forensic investigations, food and agriculture, and chemical, pharmaceutical and petrochemical processes. Researchers and scientific personnel in these fields will learn the latest techniques in order to put them to practical use in their work.
(source: Nielsen Book Data)9780128498835 20171017
1 online resource (368 pages).
  • Instrumental Platforms for NMR-based Metabolomics-- NMR Pulse Sequences for Metabolomics-- NMR Spectroscopy of Urine-- NMR Spectroscopy of Serum and Plasma-- High-resolution Magic-angle Spinning (HR-MAS) NMR Spectroscopy-- Investigation of Tumor Metabolism by High-resolution Magic-angle Spinning (HR-MAS) Magnetic Resonance Spectroscopy (MRS)-- NMR in Environmental and Nutritional Research-- NMR Foodomics-- NMR-based Metabolomics: Understanding Plant Chemistry and Identification of Biologically Active Compounds-- 1H NMR-based Metabolic Profiling in Infectious Disease Research-- Imaging Metabolic Processes in Living Systems with Hyperpolarised 13C Magnetic Resonance-- Advances in Computational Analysis of Metabolomic NMR Data-- NMR Spectroscopy of Cell Culture, Tissues, and Other Biofluids.
  • (source: Nielsen Book Data)9781782627937 20180226
In the rapidly growing field of metabolomics, a comprehensive book describing the state of the art in the application of NMR spectroscopy will be a key title for practitioners. Providing a unique resource of background knowledge, resources, instrumental platforms and software, this book will introduce relevant theory to the researcher as well as serve as a practical guide detailing key experiments and data handling procedures. Information available on common sample types will be described together with reference to the latest web-based resources available. Application-specific considerations will be discussed for a wide range of research topics. Written by an expert team as a service to the metabolomics community, this book will appeal to NMR spectroscopists, analytical chemists and biochemists especially those with an interest in medical applications.
(source: Nielsen Book Data)9781782627937 20180226
1 online resource.
Omics Technologies and Bio-Engineering: Towards Improving Quality of Life, Volume 1 is a unique reference that brings together multiple perspectives on omics research, providing in-depth analysis and insights from an international team of authors. The book delivers pivotal information that will inform and improve medical and biological research by helping readers gain more direct access to analytic data, an increased understanding on data evaluation, and a comprehensive picture on how to use omics data in molecular biology, biotechnology and human health care.
1 online resource (1 files) : digital, PDF file.
Each year since 2015, NREL has presented Annual Technology Baseline (ATB) in a spreadsheet that contains detailed cost and performance data (both current and projected) for renewable and conventional technologies. The spreadsheet includes a workbook for each technology. This spreadsheet provides data for the 2017 ATB. In this edition of the ATB, offshore wind power has been updated to include 15 technical resource groups. And, two options are now provided for representing market conditions for project financing, including current market conditions and long-term historical conditions. For more information, see https://atb.nrel.gov/.
1 online resource (Article No. 43401) : digital, PDF file.
Here we report the first example of a class of additively manufactured carbon fiber reinforced composite (AMCFRC) materials which have been achieved through the use of a latent thermal cured aromatic thermoset resin system, through an adaptation of direct ink writing (DIW) 3D-printing technology. We have developed a means of printing high performance thermoset carbon fiber composites, which allow the fiber component of a resin and carbon fiber fluid to be aligned in three dimensions via controlled micro-extrusion and subsequently cured into complex geometries. Characterization of our composite systems clearly show that we achieved a high order of fiber alignment within the composite microstructure, which in turn allows these materials to outperform equivalently filled randomly oriented carbon fiber and polymer composites. Moreover, our AM carbon fiber composite systems exhibit highly orthotropic mechanical and electrical responses as a direct result of the alignment of carbon fiber bundles in the microscale which we predict will ultimately lead to the design of truly tailorable carbon fiber/polymer hybrid materials having locally programmable complex electrical, thermal and mechanical response.
1 online resource (p. 3493-3504) : digital, PDF file.
Here, the Frenkel exciton model is a useful tool for theoretical studies of multichromophore systems. We recently showed that the exciton model could be used to coarse-grain electronic structure in multichromophoric systems, focusing on singly excited exciton states. However, our previous implementation excluded charge-transfer excited states, which can play an important role in light-harvesting systems and near-infrared optoelectronic materials. Recent studies have also emphasized the significance of charge-transfer in singlet fission, which mediates the coupling between the locally excited states and the multiexcitonic states. In this work, we report on an ab initio exciton model that incorporates charge-transfer excited states and demonstrate that the model provides correct charge-transfer excitation energies and asymptotic behavior. Comparison with TDDFT and EOM-CC2 calculations shows that our exciton model is robust with respect to system size, screening parameter, and different density functionals. Inclusion of charge-transfer excited states makes the exciton model more useful for studies of singly excited states and provides a starting point for future construction of a model that also includes double-exciton states.
1 online resource (p. 3554-3565) : digital, PDF file.
We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm<sup>–3</sup> or 1 atm). Simulations of the equilibrium density, radial distribution functions, self-diffusivity, the infrared spectrum, liquid dipole moments, and characterizations of the hydrogen bond network show that all three functionals have overcome the problem of the early AIMD simulations that erroneously found ambient water to be highly structured, but they differ substantially among themselves in agreement with experiment on this range of water properties. We show directly using water cluster data up through the pentamer that revPBE-D3 benefits from a cancellation of its intrinsic functional error by running classical trajectories, whereas the meta-GGA functionals are demonstrably more accurate and would require the simulation of nuclear quantum effects to realize better agreement with all cluster and condensed phase properties.
Compositions and methods of making a modified polyhydroxylated polymer comprising a polyhydroxylated polymer having reversibly modified hydroxyl groups, whereby the hydroxyl groups are modified by an acid-catalyzed reaction between a polydroxylated polymer and a reagent such as acetals, aldehydes, vinyl ethers and ketones such that the modified polyhydroxylated polymers become insoluble in water but freely soluble in common organic solvents allowing for the facile preparation of acid-sensitive materials. Materials made from these polymers can be made to degrade in a pH-dependent manner. Both hydrophobic and hydrophilic cargoes were successfully loaded into particles made from the present polymers using single and double emulsion techniques, respectively. Due to its ease of preparation, processability, pH-sensitivity, and biocompatibility, of the present modified polyhydroxylated polymers should find use in numerous drug delivery applications.
The feasibility of manufacturing hexagonal boron nitride objects via additive manufacturing techniques was investigated. It was demonstrated that it is possible to hot-extrude thermoplastic filaments containing uniformly distributed boron nitride particles with a volume concentration as high as 60% and that these thermoplastic filaments can be used as feedstock for 3D-printing objects using a fused deposition system. Objects 3D-printed by fused deposition were subsequently sintered at high temperature to obtain dense ceramic products. In a parallel study the behavior of hexagonal boron nitride in aqueous solutions was investigated. It was shown that the addition of a cationic dispersant to an azeotrope enabled the formulation of slurries with a volume concentration of boron nitride as high as 33%. Although these slurries exhibited complex rheological behavior, the results from this study are encouraging and provide a pathway for manufacturing hexagonal boron nitride objects via robocasting.
1 online resource (Article No. 13945 ): digital, PDF file.
Here, IRMOF-74 analogues are among the most widely studied metal-organic frameworks (MOFs) for adsorption applications because of their one-dimensional channels and high metal density. Most studies involving the IRMOF-74 series assume that the crystal lattice is rigid. This assumption guides the interpretation of experimental data, as changes in the crystal symmetry have so far been ignored as a possibility in the literature. Here, we report a deformation pattern, induced by the adsorption of argon, for IRMOF-74-V. This work has two main implications. First, we use molecular simulations to demonstrate that the IRMOF-74 series undergoes a deformation that is similar to the mechanism behind breathing MOFs, but is unique because the deformation pattern extends beyond a single unit cell of the original structure. Second, we provide an alternative interpretation of experimental small-angle X-ray scattering profiles of these systems, which changes how we view the fundamentals of adsorption in this MOF series.
The present invention provides an adsorbent catalytic nanoparticle including a mesoporous silica nanoparticle having at least one adsorbent functional group bound thereto. The adsorbent catalytic nanoparticle also includes at least one catalytic material. In various embodiments, the present invention provides methods of using and making the adsorbent catalytic nanoparticles. In some examples, the adsorbent catalytic nanoparticles can be used to selectively remove fatty acids from feedstocks for biodiesel, and to hydrotreat the separated fatty acids.
A process includes casting a solution including poly(phenylene oxide), inorganic nanoparticles, a solvent, and a non-solvent on a substrate; and removing the solvent to form a porous film; wherein: the porous film is configured for use as a porous separator for a lithium ion battery.
1 online resource (115-124) : digital, PDF file.
Here we discuss the oxygen reduction reaction (ORR) is one of the major factors that is limiting the overall performance output of microbial fuel cells (MFC). In this study, Platinum Group Metal-free (PGM-free) ORR catalysts based on Fe, Co, Ni, Mn and the same precursor (Aminoantipyrine, AAPyr) were synthesized using identical sacrificial support method (SSM). The catalysts were investigated for their electrochemical performance, and then integrated into an air-breathing cathode to be tested in “clean” environment and in a working microbial fuel cell (MFC). Their performances were also compared to activated carbon (AC) based cathode under similar conditions. Results showed that the addition of Mn, Fe, Co and Ni to AAPyr increased the performances compared to AC. Fe-AAPyr showed the highest open circuit potential (OCP) that was 0.307 ± 0.001 V (vs. Ag/AgCl) and the highest electrocatalytic activity at pH 7.5. On the contrary, AC had an OCP of 0.203 ± 0.002 V (vs. Ag/AgCl) and had the lowest electrochemical activity. In MFC, Fe-AAPyr also had the highest output of 251 ± 2.3 μWcm<sup>–2</sup>, followed by Co-AAPyr with 196 ± 1.5 μWcm<sup>–2</sup>, Ni-AAPyr with 171 ± 3.6 μWcm<sup>–2</sup>, Mn-AAPyr with 160 ± 2.8 μWcm<sup>–2</sup> and AC 129 ± 4.2 μWcm<sup>–2</sup>. The best performing catalyst (Fe-AAPyr) was then tested in MFC with increasing solution conductivity from 12.4 mScm<sup>–1</sup> to 63.1 mScm<sup>–1</sup>. A maximum power density of 482 ± 5 μWcm<sup>–2</sup> was obtained with increasing solution conductivity, which is one of the highest values reported in the field.
1 online resource (Article No. 15541) : digital, PDF file.
Terrestrial vegetation emits vast quantities of volatile organic compounds (VOCs) to he atmosphere1-3, which influence oxidants and aerosols leading to complex feedbacks on air quality and climate4-6. Isoprene dominates global non-methane VOC emissions with tropical regions contributing ~80% of global isoprene emissions2. Isoprene emission rates vary over several orders of magnitude for different plant species, and characterizing this immense biological chemodiversity is a challenge for estimating isoprene emission from tropical forests. Here we present the isoprene emission estimates from aircraft direct eddy covariance measurements over the pristine Amazon forest. We report isoprene emission rates that are 3 times higher than satellite top-down estimates and 35% higher than model predictions based on satellite land cover and vegetation specific emission factors (EFs). The results reveal strong correlations between observed isoprene emission rates and terrain elevations which are confirmed by similar correlations between satellite-derived isoprene emissions and terrain elevations. We propose that the elevational gradient in the Amazonian forest isoprene emission capacity is determined by plant species distributions and can explain a substantial degree of isoprene emission variability in tropical forests. Finally, we apply this approach over the central Amazon and use a model to demonstrate the impacts on regional air quality.
1 online resource (20 p.) : digital, PDF file.
The goal of this project is to characterize and document the differences between 4 sets of microclad samples, and provide this information to the detonator Design Agency (Q-6) for the purposes of evaluating “similitude” for stockpile use.
1 online resource (4 p.) : digital, PDF file.
In order to appropriately model and predict the chemical integrity and performance of cementitious materials used for waste immobilization at the Savannah River Site (SRS), it is critical to understand the I-129 solubility and distribution within the tank farm. Iodine in radioactive waste and in environmental media is typically highly mobile and long lived. Iodine is ubiquitous in SRS tank waste and waste forms. The iodine is assumed to be soluble and present at low levels in Performance Assessments (PAs) for SRS Tank Farms, and is one of the dose drivers in the PAs for both the SRS Salt Disposal Facility (SDF) and the H-Area Tank Farm (HTF). Analysis of tank waste samples is critical to understanding the Tank Farm iodine inventory and reducing disposal uncertainty. Higher than expected iodine levels have recently been observed in residual solids isolated from some SRS tanks prior to closure, indicating uncertainty regarding the chemical species involved. If the iodine inventory uncertainty is larger than anticipated, future work may be necessary to reduce the uncertainty. This memorandum satisfies a portion of the work scope identified in Task Plan SRNL-RP-2016-00651. A separate memorandum issued previously, reported historical unpublished I-129 data, a significant portion of which was below detectable analytical limits. This memorandum includes iodine and general chemical analysis results for six archived SRNL samples which were previously reported to have I-129 concentrations below detectable limits. Lower sample dilution factors were used for the current analyses in order to obtain concentrations above detection. The samples analyzed included surface and depth samples from SRS tanks 30, 32, and 39.
xix, 416 pages : illustrations (some color) ; 24 cm
Analytical Applications of Ionic Liquids reviews the current research in analytic chemistry, covering subjects as diverse as separation science, chromatography, spectroscopy and analytical electrochemistry.As scientific developments have moved into the 21st century, they have increasingly had to take into account the effects on the environment, both locally and globally. Ionic liquids promise entirely new methods for solution chemistry which could improve the quality of measurements and eliminate the negative impact of waste on the environment. Because of this, the search for applications of ionic liquids is growing in every area of analytical chemistry. Here, material is presented by specialists, giving a critical overview of the current literature surrounding this increasingly prominent topic. Analysis is carried out on latest achievements and applications, followed by critical discussion of possible future developments.As well as stimulating further research among established analytical chemists, this book can also be used for undergraduate and graduate courses on chemistry and chemical technology.
(source: Nielsen Book Data)9781786340719 20161219
Science Library (Li and Ma)
1 online resource
The definitive guide to the myriad analytical techniques available to scientists involved in biotherapeutics research Analytical Characterization of Biotherapeutics covers all current and emerging analytical tools and techniques used for the characterization of therapeutic proteins and antigen reagents. From basic recombinant antigen and antibody characterization, to complex analyses for increasingly complex molecular designs, the book explores the history of the analysis techniques and offers valuable insights into the most important emerging analytical solutions. In addition, it frames critical questions warranting attention in the design and delivery of a therapeutic protein, exposes analytical challenges that may occur when characterizing these molecules, and presents a number of tested solutions. The first single-volume guide of its kind, Analytical Characterization of Biotherapeutics brings together contributions from scientists at the leading edge of biotherapeutics research and manufacturing. Key topics covered in-depth include the structural characterization of recombinant proteins and antibodies, antibody de novo sequencing, characterization of antibody drug conjugates, characterization of bi-specific or other hybrid molecules, characterization of manufacturing host-cell contaminant proteins, analytical tools for biologics molecular assessment, and more. Each chapter is written by a recognized expert or experts in their field who discuss current and cutting edge approaches to fully characterizing biotherapeutic proteins and antigen reagentsCovers the full range of characterization strategies for large molecule based therapeuticsProvides an up-to-date account of the latest approaches used for large molecule characterizationChapters cover the background needed to understand the challenges at hand, solutions to characterize these large molecules, and a summary of emerging options for analytical characterization Analytical Characterization of Biotherapeutics is an up-to-date resource for analytical scientists, biologists, and mass spectrometrists involved in the analysis of biomolecules, as well as scientists employed in the pharmaceuticals and biotechnology industries. Graduate students in biology and analytical science, and their instructors will find it to be fascinating and instructive supplementary reading.
(source: Nielsen Book Data)9781119053101 20170731
1 online resource.
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