Enhancing the utility of 1JCH coupling constants in structural studies through optimized DFT analysis

2019 ◽  
Vol 55 (41) ◽  
pp. 5781-5784 ◽  
Author(s):  
Alexei V. Buevich ◽  
Josep Saurí ◽  
Teodor Parella ◽  
Nunziatina De Tommasi ◽  
Giuseppe Bifulco ◽  
...  
Keyword(s):  
Ad Hoc ◽  
Geometry Optimization ◽  
Dft Method ◽  
High Accuracy ◽  
Coupling Constants ◽  
Structural Studies ◽  
Careful Selection ◽  
Selection Of

High accuracy for DFT-predicted 1JCH-couplings can be achieved without ad hoc corrections or empirical scaling by careful selection of the DFT method utilized for geometry optimization and J-coupling calculations.

Concordancing 2.0

2009 ◽  
pp. 411-431
Author(s):  
Jaroslaw Krajka
Keyword(s):  
Learning Process ◽  
Ad Hoc ◽  
Language Teachers ◽  
Teacher Autonomy ◽  
Careful Selection ◽  
Custom Made ◽  
Language Data ◽  
Basic Approaches ◽  
The Web ◽  
Selection Of

This chapter contrasts the use of corpora and concordancing in the Web 1.0 era with the opportunities presented to the language teachers by the Web 2.0 stand-alone concordancing software, which make it much easier to access, compile, and consult the corpora that are more relevant for particular classroom contexts. It is argued here that once trained in the basic corpus consultation procedures with demo interfaces, teachers can exercise their autonomy by using texts available locally and globally to compile custom-made collections. In the chapter the two basic approaches to custom-made concordancing, namely the Web as Corpus and the compilation of ad-hoc collections will be described, together with a summary of sample tools. It is hoped that given careful selection of relevant sources, the learning process will become significantly enhanced thanks to more authentic and relevant language data, promoting teacher autonomy and discovery-based procedures.

Computational Studies of Electronic Structures and Hyperfine Interactions of Muonium in Tetraphenylgermane

2012 ◽  
Vol 620 ◽  
pp. 418-423
Author(s):  
Pek Lan Toh ◽  
Shukri Sulaiman ◽  
Mohamed Ismail Mohamed-Ibrahim
Keyword(s):  
Density Functional ◽  
Hyperfine Interactions ◽  
Geometry Optimization ◽  
Optimization Procedure ◽  
Dft Method ◽  
Equilibrium Structure ◽  
Coupling Constants ◽  
Local Energy Minimum ◽  
Phenyl Rings ◽  
Principle Density Functional Theory

The equilibrium structure of muoniatedtetraphenylgermane (GePh4Mu) was studied using the first principle Density Functional Theory (DFT) method. Three muonium (Mu) trapping sites were considered, namelyortho,meta, andparapositions on one of the phenyl rings. Geometry optimization procedure was utilized to determine the local energy minimum for all the systems. The total energies corresponding to Mu at the three positions are very similar to each other. For themetacase, the corresponding energy is higher than the other two sites by only about 0.03 eV. The hyperfine parameters of Mu were also calculated. The Mu isotropic hyperfine coupling constants were found to be 441.85 MHz, 449.80 MHz, and 439.01 MHz for theortho,meta, andparacases, respectively. The anisotropic value was calculated to be very small.

Afterword

2020 ◽  
pp. 680-683
Author(s):  
Janice L. Waldron ◽  
Stephanie Horsley ◽  
Kari K. Veblen
Keyword(s):  
Social Media ◽  
Media Use ◽  
Careful Selection ◽  
Social Media Use ◽  
Pedagogical Tools ◽  
The Future ◽  
User Data ◽  
Selection Of ◽  
Data Surface

We all feel the implications of the force of social media—for good and for ill—in our lives and in our professional world. At the time of this writing, Facebook continues with its struggle to “clean up its act” as more revelations surrounding breaches of trust and hacked user data surface in the news and various countries attempt to hold Facebook to account. Despite this, social media use continues to grow exponentially, and the potential for responsible, ethical, and transparent social media to transform the ways in which we interact with and learn from each other increase with it. As we wait to see what the future holds for social media in society, we are reminded once again that it is the careful selection of pedagogical tools such as social media, as well the guided awareness of the challenges and benefits of those tools, that remains constant, even as tools may change, disappear, or fall out of fashion.

The route to high accuracy inab initiocalculations of Cu quadrupole-coupling constants

2012 ◽  
Vol 137 (22) ◽  
pp. 224302 ◽  
Author(s):  
Lan Cheng ◽  
Stella Stopkowicz ◽  
John F. Stanton ◽  
Jürgen Gauss
Keyword(s):  
High Accuracy ◽  
Coupling Constants ◽  
Quadrupole Coupling

Catacomb culture wagons of the Eurasian steppes

Antiquity ◽  
2014 ◽  
Vol 88 (340) ◽  
pp. 378-394 ◽  
Author(s):  
N.I. Shishlina ◽  
D.S. Kovalev ◽  
E.R. Ibragimova
Keyword(s):  
Stable Isotope ◽  
Isotope Analysis ◽  
Burial Mound ◽  
Careful Selection ◽  
Southern Russia ◽  
The Subject ◽  
The Individual ◽  
Wheeled Vehicles ◽  
Selection Of ◽  
Catacomb Culture

The origin and development of wheeled vehicles continues to fascinate today no less than when Stuart Piggott (1974) first wrote about the subject inAntiquity40 years ago. A growing number of examples from the steppes of southern Russia and Ukraine are providing new insights into the design and construction of these complex artefacts. A recent example from the Ulan IV burial mound illustrates the techniques employed and the mastery of materials, with careful selection of the kinds of wood used for the wheels, axles and other elements. Stable isotope analysis of the individual interred in this grave showed that he had travelled widely, emphasising the mobility of steppe populations.

scholarly journals The Effects of Landscape Elements on the Breeding Sites of Bloodsucking Midge

2021 ◽  
Vol 13 (5) ◽  
pp. 2863
Author(s):  
Kaowen Grace Chang ◽  
Hungju Chien
Keyword(s):  
Ground Surface ◽  
Preventive Strategies ◽  
Careful Selection ◽  
Public Concern ◽  
Breeding Sites ◽  
Algae Growth ◽  
Potential Habitats ◽  
Landscape Factors ◽  
The Relationship ◽  
Selection Of

Forcipomyia taiwana, a bloodsucking midge that is one of the most irritating biting pests in Taiwan, has raised widespread public concern. However, we have little information about the extent to which landscape factors affect their potential habitats. As a result, landscape professionals do not have enough information to implement preventive strategies to control midges. The purpose of this study is to investigate the relationship between landscaping and algae growth for larval breeding sites of Forcipomyia taiwana. The intent is to determine the environmental strategies that make the planned landscape unsuitable for midges to breed. GIS based on data collected from 16 constructed landscape sites (317,187 m2 in total) was utilized to spatially examine the relationship between the occurrence of the algae for midge breeding sites and the ground surface types and planting characteristics in each landscape. The results revealed that the potential midge habitats can be controlled through careful selection of the ground surface, the improvement of the site drainage, and choosing plants with the appropriate characteristics. Apart from choosing the appropriate type of paving surface, the integrity of the paving installation and the coverage of the ecological surface also influence prevention efficacy.

WEIGHT GAINS IN THE FIRST FOUR WEEKS OF INFANCY: A COMPARISON OF THREE DIETS

PEDIATRICS ◽  
1956 ◽  
Vol 18 (3) ◽  
pp. 362-368
Author(s):  
Ruth T. Gross ◽  
Lincoln E. Moses
Keyword(s):  
Human Milk ◽  
Statistical Methods ◽  
Full Term ◽  
Clinical Judgement ◽  
Careful Selection ◽  
Term Infants ◽  
Weight Gains ◽  
The Many ◽  
Selection Of

Four hundred seven healthy, full-term infants were divided into three groups and fed, respectively, a formula of evaporated milk and water with 5% carbohydrate; human milk; and a special modified evaporated milk designed to simulate human milk. No other foods were added to the diet. A comparison of the three groups was made, based on weight gains from birth to the end of the first 4 weeks. The conclusions refer only to weight gains; no attempt was made to determine the superiority of any particular diet. The data show no significant differences in the 4-week weight gains among the three groups of infants, although sensitive statistical methods could be validly applied to the problem. These methods are explained. The authors wish to emphasize the many variables which must be taken into account in a study of this sort; the necessity for careful selection of valid statistical methods; the importance of critical clinical judgement in the evaluation of the results.

The Design for Assembly Guidelines Transform a Product Innovation From a Loser to a Winner

1998 ◽  
Author(s):  
David H. Myszka
Keyword(s):  
Product Innovation ◽  
Computer Models ◽  
Design For Assembly ◽  
Careful Selection ◽  
Significant Cost ◽  
Success Stories ◽  
Modeling Process ◽  
Design Activities ◽  
Manual Review ◽  
Selection Of

Abstract Several manufacturer’s are witnessing soaring profits as a result of cost reductions derived from Design for Manufacturing and Assembly (DFMA) analyses. These successes are prompting others to turn to more refined computer models of product assemblies. However, much can be gained from a very routine analysis, using nothing more than the basic Design for Assembly (DFA) guidelines. These gains can be realized at a mere fraction of the resources needed for the computer models. This method of analysis is especially appealing to engineers whose time constraints require careful selection of design activities. This paper argues that DFMA analysis does not need to be an elaborate modeling process to produce significant cost improvements. This point is illustrated with an example of a redesign of a cooking range door. A manual review of the DFA guidelines turned a design innovation from a loser into a winner. Success stories from such informal analyses should promote greater implementation across industries that are hesitant in adopting DFMA practices.

Structural studies of digitoxin and related cardenolides by two-dimensional NMR

1990 ◽  
Vol 68 (2) ◽  
pp. 272-277 ◽  
Author(s):  
Torbjörn Drakenberg ◽  
Peter Brodelius ◽  
Deane D. McIntyre ◽  
Hans J Vogel
Keyword(s):  
Nmr Spectroscopy ◽  
Nmr Spectra ◽  
Chair Conformation ◽  
Coupling Constants ◽  
Two Dimensional ◽  
Structural Studies ◽  
Solution Conformation ◽  
Phase Sensitive ◽  
Multiple Relay ◽  
C Nmr

The 1H and 13C NMR spectra of the cardenolides digitoxigenin, digoxigenin, digitoxin, and mono- and bis-digitoxigenin digitoxosides have been completely assigned by two-dimensional NMR spectroscopy. The techniques used include phase-sensitive COSY, multiple relay COSY, and carbon–proton correlation (HETCOR and HMQC) spectra. Various aspects of the solution conformation of the steroid moiety of digitoxin and digoxigenin could be determined from coupling constants and NOE difference experiments and they are indicative of an all-chair conformation. The carbohydrate rings in digitoxin and the mono- and bis-digitoxigenin digitoxosides are also in the chair conformation. Keywords: cardenolides, digitoxigenin, digitoxin, 2-dimensional NMR, conformational analysis.

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