bluuebunny/crossref_metadata_2025_split huggingface dataset:
Solid‐State Nuclear Magnetic Resonance of Pharmaceutical Formulations
Authors: Lubach Joseph W. , Munson Eric J. 
Published: September 2013

Abstract

Analysis of pharmaceutical solids using solid‐state
nuclear magnetic resonance
(
NMR
) spectroscopy is finally coming of age. The wealth of information that solid‐state
NMR
can provide is unmatched by any other single technique used to characterize pharmaceutical solids. Perhaps the area where
NMR
can provide the most benefit to pharmaceutical scientists is in the analysis of formulated drug products, where the
active pharmaceutical ingredient
(

API

) is diluted in the presence of one or more inactive ingredients, or excipients. Unlike most other techniques,
NMR
has the ability to selectively characterize the physical states of the
API
as well as excipients, as they exist together within the formulation, without separation or sample destruction. Critical issues such as crystal form, crystallinity, amorphous content, ionization states, hydration states, molecular mobility, and drug–excipient interactions may all be studied using modern solid‐state
NMR
. Here we examine some of the presently available literature, provide relevant references, and demonstrate examples of how to best utilize the technique and interpret the results.
Nanometrology
Authors: Herrera‐Basurto R. , Simonet B.M. 
Published: September 2013

AbstractNanometrology can be defined as the science of measurement at the nanoscale level. Nanometrological measurements include not only length or size (shape, aspect ratio, and size distribution) but also chemical composition, nanoparticle concentrations, and optical, force, mass, electrical, and various other types of properties. This article highlights the importance of nanometrology, with special emphasis on size distribution measurements. Nanoparticles are classified and the role of standards is examined. Finally, selected nanometrological methods are discussed in terms of benefits and shortcomings.
Plasma Spectrochemistry in Material Sciences–Theory and Recent Applications
Authors: Richter Silke 
Published: September 2013

AbstractThis paper provides an overview about state of the art methods in the field of plasma spectrometry and its application in material science. Different types of plasmas with their special characteristics for various applications are described. Indirect analytical methods involving sample digestion and often also analyte/matrix separation prior to analyzing the samples still represent the most important routine methods. Here, plasma optical emission and mass spectrometry are the most frequently used determination techniques with a wide variety of instruments commercially available. To avoid the risk of analyte loss or of contaminations during an often time consuming and laborious sample preparation, the use of techniques with direct solid sampling is considered an attractive alternative for the analysis of many materials. A survey on applications with a special focus on direct solid sampling techniques such as GDMS, GD‐OES, LA‐ICPMS, ETV‐ICPMS, ETV‐ICP‐OES, DC‐Arc is given. Different possible calibration strategies are discussed.
Psychosis
Authors: Lincoln Tania , Beck Aaron T. 
Published: September 2013

AbstractThe view that psychotic symptoms such as delusions and hallucinations lie on a continuum with normal experiences and are explicable by normal psychological processes has provided a basis for adapting cognitive interventions to the treatment of psychosis. To date, the efficacy of cognitive behavioral interventions for psychosis has been demonstrated in approximately 30 intervention trials of differing quality and focus. This introduction to using cognitive behavioral therapy for key psychotic symptoms covers interventions for building rapport, developing and working with a shared case formulation, enhancing patients' use of coping strategies for disabling symptoms, using cognitive strategies for working with delusions and hallucinations, cognitive restructuring of distressing and dysfunctional beliefs about the self and others, as well as strategies for preventing relapse. Case examples are provided for each type of intervention.
Major Depressive Disorder
Authors: Vittengl Jeffrey R. , Jarrett Robin B. 
Published: September 2013

AbstractThis chapter summarizes research on cognitive therapy applied to major depressive disorder in adults. It reviews the symptomatology and epidemiology of major depressive disorder, including the disorder's high prevalence, frequent chronic and/or recurrent course, and psychosocial consequences. It differentiates acute, continuation, and maintenance phase treatments, as well as subtypes (e.g., traditional and “third wave”) and methods (e.g., in‐person, group, computerized) of cognitive therapy. It reviews the efficacy of cognitive therapy in reducing depressive symptoms, preventing relapse and recurrence, and improving psychosocial functioning, highlighting unanswered questions. Finally, it considers the increasing population of depressed, elderly adults and commensurate needs for training and dissemination of cognitive therapy.
An Approach to the Calculation of Ω‐Splittings in Diatomic Molecules with Strongly Coupled Electronic States and its Application to NiH and NiD
Authors: Marian Christel M. 
Published: September 2013

AbstractA matrix approach is proposed for calculating term energies and wavefunctions of rovibronic levels in diatomic molecules with strongly coupled electronic states. The interaction matrix is set up in a basis of uncoupled rovibronic functions of Hund's case (a) type. Its diagonalization yields directly term energies and the corresponding wavefunctions. This approach has been applied to calculate the rovibronic spectra of NiH and NiD, typical unsaturated transition metal compounds, which exhibit three low‐lying electronic states, 2Δ, 2∏, and 2Σ+. Spinorbit and rotational interactions have been taken into account in this case. Eigenvectors obtained from diagonalizing the J‐dependent interaction matrices exhibit strong mixing between 2∏3/2, νn+1 and 2Δ3/2, νn basis functions and between 2Σ+, νn and 2∏1/2, νn. The low‐lying states of NiH and NiD can therefore be regarded as belonging to Hund's case (c) coupling. For total angular momentum quantum numbers J up to 5.5 (7.5 is some cases) Ω‐splittings are presented. Very good agreement is observed with various measurements and with predictions from a super‐muliplet fit to experimental data, showing that the proposed method is applicable also in cases where the usual formulae for calculating Λ‐doublings derived from double‐perturbation theory fail.
Sub‐Doppler Zeeman Spectroscopy of the CS2 Molecule
Authors: Habib A. , Lange R. , Brasen G. , Demtröder W. 
Published: September 2013

AbstractThe Zeeman splitting of rotational lines in the V system of CS2 were systematically studied, using a cw single mode frequency doubled dye laser with linear and circular polarization in a cold collimated molecular beam within a tunable magnetic field up to 0.2 Tesla. Two sources of magnetic moments of levels in the excited 1B2 state could be identified. First, a second order spin‐orbit spin‐rotational coupling to the spin components of the 3A2(3Δu) electronic state is responsible for the generated magnetic moments in the rotational levels of the 1B2 state, which seem to be irregularly behaved. Because of the insufficient information about the spin components of the triplet state 3A2(3Δu) we developed a model of two interacting levels, which can explain many of the observed patterns of the rotational levels in a magnetic field. Secondly, an electronic Coriolis coupling (Renner‐Teller coupling) betwen the two Born‐Oppenheimer component states 1A2(1Δu) and 1B2(1Δu) leads to a partly quenched electronic orbital angular momentum. Consequently, the Landé gJ factors posses a {J(J+1)}−1 dependence. This has been observed for the π bands of the 1B2(1Δu) state. Moreover, the analysis of the measured Zeeman patterns yields valuable information about the coupling parameters.
A Quantitative Model for the Dynamics of High Rydberg States of Molecules: The Iterated Map and its Kinetic Limit
Authors: Rabani Eran , Levine R. D. , Even U. 
Published: September 2013

AbstractAn iterated map which mimics the dynamics of a high Rydberg electron revolving around an anisotropic ionic core is described. The map specifies the change in the quantum numbers of the electron due to its passage near to the rotating core. Attention is centered on the limiting case of physical interest where the rotation of the core is faster than the orbital motion of the electron. While the map does provide for a very efficient way to numerically simulate the motion, its main advantage is in that it delineates the various dimensionless coupling parameters that govern the dynamics. To make contact with many experiments, external electrical and magnetic fields are included in the Hamiltonian. The stretch of the kinetic time axis due to the presence of external fields is discussed. The full map can be further approximated by a one‐dimensional map which captures the essence of the dynamics. The primary aspects having to do with the three‐dimensional character of the actual motion are incorporated in the magnitude of the dimensionless coupling parameters. A simple but realistic limit of the one‐dimensional map is discussed which can be considered as the electron undergoing diffusion in its energy. The mean first passage time out of the detection window and the branching fractions for ionization vs. stabilization of the electron are computed in the diffusion approximation. As is experimentally observed, the lifetime of the high Rydberg states exhibits a maximal value when plotted vs. the energy.
Calculated Vibrational Structure of the Photoelectron Spectra of Free Radicals
Authors: Horn M. , Oswald M. , Oswald R. , Botschwina P. 
Published: September 2013

AbstractThe vibrational structure of the first bands of the photoelectron (PE) spectra of the radicals SiH3, CF3, CH2CN and CH2NC has been calculated by means of the Coupled Electron Pair Approximation. Excellent agreement with experiment is obtained for SiH3. A long progression in the umbrella bending vibration is calculated for CF3. Furthermore, two combination tone series should be observable in the PE spectrum at higher resolution. The PE spectra of CH2CN and CH2NC are dominated by the adiabatic peaks. Adiabatic ionization potentials of 8.98±0.05 eV, 10.20±0.05 eV and 9.36±0.03 eV are predicted for CF3, CH2CN and CH2NC.
Infrared Diode Laser Study of Product Energy Distribution in the F+OCS Reaction
Authors: Sugawara K. , Ito F. , Nakanaga T. , Takeo H. 
Published: September 2013

AbstractThe reaction F+OCS→SF+CO has been investigated by using infrared diode laser spectroscopy to probe both reaction products SF(2Π3/2,1/2) and CO. Fluorine atoms were prepared by pulsed CO2 laser photolysis of SF6 in the presence of OCS. Time‐resolved absorption spectra, including many rovibrational lines of SF in the v = 4‐3, 3‐2, 2‐1, and 1‐0 bands and those of CO in the v = 2‐1 and 1‐0 bands, were observed to derive nascent internal energy distributions of the reaction products. The vibrational and rotational energy distributions obtained were Boltzmann‐like, and no clear evidence for population inversion was found. Energy partitioning to vibrational modes of SF and CO was only 8 and 0.7% of total available energy (≈︁3500 cm−1), and that to rotational modes of SF and CO was 28% in both cases. These values were not so far from a statistical prior distribution (13, 2.8, 23, and 23%, respectively), indicating that the reaction F+OCS proceeds via an intermediate such as FSCO radical, which may descompose to SF and CO before complete energy randomization. No preference was observed for Λ‐doubling components of SF, while spin‐orbit component population 2Π1/2/2Π3/2 was 0.26, which was colder than the prior distribution (2Π1/2/2Π3/2 = 0.68).
Spectroscopy and Photoreactivity in Complex Environments
Authors: Vaida V. , Frost G. J. , Brown L. A. , Naaman R. , Hurwitz Y. 
Published: September 2013

AbstractThe effect of intermolecular interactions on the spectroscopy and photoreactivity of atmospheric trace gases is investigated. We have characterized effects resulting from solvation in a complex or condensed phase using a combination of spectroscopic and photofragment studies. Specific examples discussed include chlorine dioxide, the ozone‐water complex, and the oxygen dimer.
Trapping of Guests in Rare Gas Matrices: Simulation and Experiment
Authors: Fraenkel R. , Kahana S. , Haas Y. 
Published: September 2013

AbstractMolecular dynamics simulations of the trapping of molecules in a rare gas matrix are presented. In distinction with most previous simulations, a site's structure is not obtained by a guess and optimize method, but is found by allowing the lattice to grow by adding atoms from the vapor onto a “seed” crystal. Simple pairwise potentials are used to simulate the growth of rare gas matrices containing some small guests, including diatomic and triatomic molecules. Changes in the structure and energy of the solid are calculated, as well as the vibrational frequencies of the trapped molecules, providing an estimate for the matrix shift. The method also allows the estimate of small changes in the interatomic distances in the trapped molecules, as compared to the gas phase values. Novel site geometries, in which the host lattice atoms are displaced from their equilibrium crystal positions, are observed for guest molecules that can strongly distort the lattice because of asymmetry or size mismatches.
MD‐Simulation of Site Geometries and Photoinduced Site Interconversion of Diphenylacetylene (Tolan) in an Argon Matrix
Authors: Molnár Ferenc , Dick Bernhard 
Published: September 2013

AbstractThe absorption spectra of tolan in an argon matrix indicate the presence of several matrix species (sites). Selective laser excitation of individual sites results in persistent spectral holes. The formation of Argon crystals with tolan impurities has been simulated by statistical molecular dynamics calculations. A large number of sites could be generated and classified as defect structures related to four ideal substitutional sites. Trajectory calculations following activation of the internal rotation of tolan showed that the molecule can relax to a different conformer accompanied by a rearrangement of the cage of host atoms. This corresponds to site‐interconversion and gives a plausible photophysical mechanism for spectral hole‐burning.
Rotational Analysis of Pseudorotational Bands of Na3
Authors: Ernst Wolfgang E. , Rakowsky Stefan 
Published: September 2013

AbstractThe B2A'1 ‐ X2B2 system of Na3 has been investigated at rotational resolution by using resonant two photon ionization and optical‐optical double resonance spectroscopy. A number of vibronic bands were assigned and rotationally analyzed. In states which are excited by at least one quantum in the linear distortion mode, the three sodium nuclei perform a free pseudorotational motion in the moat of a pseudo‐Jahn‐Teller potential. Structure and dynamics of this floppy molecule are discussed on the basis of the measured rotational and Coriolis coupling parameters.
On FTIR Spectroscopy in Asynchronously Pulsed Supersonic Free Jet Expansions and on the Interpretation of Stretching Spectra of HF Clusters
Authors: Luckhaus David , Quack Martin , Schmitt Ulrich , Suhm Martin A. 
Published: September 2013

AbstractA novel experimental technique using an asynchronously pulsed nozzle in conjunction with an unmodified continuous scan high resolution interferometer (BOMEM DA002) is demonstrated for NH3, N2O, CH4 and (HF)n. Spectral artifacts associated with the pulsed mode of operation cancel rapidly during the ordinary averaging over several scans. The random averaging is analysed using synthetic interferograms.Combined with continuous jet FTIR spectroscopy, the new technique allows a wide range of expansion conditions to be realized. This has proven to be useful in the investigation of HF stretching spectra of HF clusters down to low temperatures. The tentative spectroscopic assignment of (HF)n with (n = 4, 5, 6) resulting from this investigation and from harmonic ab initio predictions has recently been challenged by a size‐selective secondary beam scattering OPO experiment. We propose an alternative interpretation of this scattering experiment which leads to agreement with our FTIR results and extensive ab initio predictions. The pentamer of HF is confirmed to be an important species in HF vapor. A key ingredient in the extended analysis is the assumption of combination bands of the type vHF + vFF along with the vHF fundamentals. To back our assignment, n‐dimensional variational grid calculations for the HF stretching manifold in (HF)n (n = 1–5) based on several thousand DZP MP2 ab initio points were carried out. The anharmonic HF stretching fundamental frequency shifts relative to monomeric HF are 19, 29 and 37% larger than the corresponding harmonic shifts for n = 3, 4, 5. Corrections for basis set superposition error and intermolecular zero point bond weakening effects approximately cancel with these anharmonicity contributions, thus explaining the good agreement between harmonic prediction and experiment. Transition dipole predictions for overtone absorptions in HF clusters at the SCF level show a loss of the large intensity enhancement found and predicted in the fundamental region.
Theoretical Approaches to Anharmonic Resonances
Authors: Gelessus Achim , Thiel Walter 
Published: September 2013

AbstractFour theoretical models for the treatment of anharmonic resonances are discussed, and one particular curvilinear approach is generalized. Theoretical resonance parameters for three of these models are calculated on the basis of ab initio anharmonic force fields. They are compared with experimentally derived effective resonance parameters and with other published theoretical data. 25 anharmonic resonances in 16 different molecules are covered, including the stretch‐bend Fermi resonances in the haloforms CHX3 and the methyl halides CH3X(X = F‐I). These comparisons suggest guidelines for the theoretical treatment of resonances.
Participation of Methyl Internal Rotation in the Vibrational Predissociation of the Aromatic van der Waals Complex p‐Fluorotoluene‐Ar
Authors: Zhao Zhong‐Quan , Parmenter Charles S. 
Published: September 2013

AbstractS1‐S0 fluorescence excitation and dispersed fluorescence spectra from p‐fluorotoluene‐Ar (pFT‐Ar) formed in a supersonic expansion are used to characterize the vibrational predissociation (VP) from S1 complex levels with 800, 1200 and 2000 cm−1 of vibrational energy. VP from the lower level occurs in at least 12 vibrational channels that involve only the three lowest energy pFT ring modes. VP from the higher levels is different, but those two levels are a matched pair with respect to their VP characteristics. They have almost identical channels and branching ratios, including a dominant channel producing free pFT in its zero point level. That channel requires conversion of as much as 1800 cm−1 of ring mode vibrational energy into translational and rotational energy. These behaviors appear to be unique among the aromatic van der Waals complexes so far studied, particularly with respect to the non‐selective nature of the VP channels. Evidence pointing to the active participation of the methyl internal rotation in the VP dynamics is presented. Conjecture is offered about how this internal rotation contributes to the highly unusual VP characteristics.
A Transconceptual Model of Empowerment and Resilience: Divergence, Convergence and Interactions in Kindred Community Concepts
Authors: Brodsky Anne E. , Cattaneo Lauren Bennett 
Published: September 2013

AbstractResilience and empowerment are widely employed concepts in community psychology and other social sciences. Although empowerment is more closely associated with community psychology, both concepts hone to community psychology's strengths‐based values, recognizing, respecting, and promoting local capacity and positive outcomes. Both concepts also have been critiqued for lacking clear consensus regarding definition, operationalization, and measurement (Cattaneo and Chapman in Am Psychol 65(7):646–659, 2010; Luthar et al. in Child Dev 71(3):543–562, 2000). This deficiency is reflected in the wide ranging applications of each term independently, and is particularly concerning when the terms are used together or interchangeably. Theoretical work on these concepts’ boundaries and interaction is lacking. This paper builds on the authors’ prior work operationalizing the processes and outcomes of each concept (Brodsky et al. in Am J Community Psychol 47(3–4):217–235, 2011; Cattaneo and Chapman in Am Psychol 65(7):646–659, 2010; Cattaneo and Goodman in Psychol Violence, in press) to present a combined transconceptual model illuminating the divergence, convergence, and interactions between the two. Both resilience and empowerment are fueled by unsatisfying states, but are differentiated by, among other things, internally (resilience) versus externally (empowerment) focused change goals. Goal determinants include context, power differentials, and other risks and resources. These concepts have the potential to facilitate each other, and understanding their interaction can better inform community psychologists’ work with marginalized populations.
Metachondromatosis: More than just multiple osteochondromas
Authors: Fisher Thomas J. , Williams Nicole , Morris Lloyd , Cundy Peter J. 
Published: September 2013

Introduction Metachondromatosis is a rare genetic disease of osteochondroma and enchondroma formation, caused by loss of function of the PTPN11 gene. It is distinct from other similar conditions such as multiple osteochondromas and hereditary multiple exostoses by the distribution and orientation of lesions, and pattern of inheritance. Lesions typically occur in hands, feet, femora, tibiae and the pelvis. Lesions are typically reported to regress in adulthood. Methods We reviewed the current literature on metachondromatosis, and present four new cases in a family with metachondromatosis. Results Long-term follow up data reveal spontaneous regression of lesions by skeletal maturity. Complications may include nerve palsy due to the mass effect of lesions, avascular necrosis of the femoral head and angular deformity of long bones. Histopathological analysis has demonstrated that lesions in metachondromatosis are a mix of osteochondromas and enchondromas; however, one case of chondrosarcoma has been reported. Conclusion Lesions associated with metachondromatosis may cause a variety of complications due to mass effects; however, they are often asymptomatic, cause cosmetic concerns and, importantly, most regress spontaneously. Regular clinical review with selective imaging to monitor for such complications is appropriate, but uncomplicated lesions are unlikely to require surgical intervention.