11,515 Works

Gaussian Job Archive for C7H11Li2NO

Henry S. Rzepa
Archive of work produced using the resources of the Imperial College High Performance Computing Service.

A data-driven guide to creating successful Reddit posts

Randy Olson
Randy Olson provides a data-driven guide to making your Reddit posts visible to the broadest audience possible.

Structure Revision of Asperjinone using Computer-Assisted Structure Elucidation (CASE) Methods

Antony Williams, , Kirill Blinov & Sergey Molodtsov
The elucidated structure of asperjinone, a natural product isolated from thermophilic Aspergillus terreus, was revised using the expert system Structure Elucidator. The reliability of the revised structure was confirmed using 180 structures containing the (3,3-dimethyloxiran-2-yl)methyl fragment as a basis for comparison and whose chemical shifts contradict the suggested structure.

ChemSpider: how a free community resource of data can support the teaching of NMR spectroscopy

Antony Williams, Valery Tkachenko & Alexey Pshenichnov
The Royal Society of Chemistry (RSC) hosts a number of resources of direct benefit to teaching chemistry. One of these resources, ChemSpider, is a free chemical database containing data for millions of chemical compounds. The data includes thousands of spectra, primarily contributed by members of the scientific community as ChemSpider depends on crowdsourcing for certain types of data. The NMR spectral data hosted on ChemSpider are integrated to various other RSC systems including an educational...

Structural revisions of natural products by Computer Assisted Structure Elucidation (CASE) Systems

Antony Williams, Mikhail Elyashberg & Kirill Blinov
This review considers the application of CASE systems to a series of examples in which the original structures were later revised. We demonstrate how the chemical structure could be correctly elucidated if 2D NMR data were available and the expert system Structure Elucidator was employed. We will also demonstrate that if only 1D NMR spectra from the published articles were used then simply the empirical calculation of 13C chemical shifts for the hypothetical structures frequently...

Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses

Antony Williams, Alex Clark & Sean Ekins
Green Chemistry related information is generally proprietary and papers on the topic are commonly behind pay walls which limits their accessibility. Several new mobile applications (Apps) have been recently released for the Apple iOS platform, which incorporate green chemistry concepts. Due to the large number of people who now own a mobile device across all demographics, this population represents a highly novel way to communicate green chemistry, which has not previously been appreciated. We have...

Gaussian Job Archive for C6H8LiNO

Henry S. Rzepa
Archive of work produced using the resources of the Imperial College High Performance Computing Service.


Labour Migration is proving beneficial for labourers in course of time, but at
the same time it is laying some adverse impacts on the farmer employers. When the
labourers are moving to urban areas, the local farmers are facing the problems like
shortage of the labourers work, extra payment to the non-migrant and unskilled
labourers and also the delay in completion of the agricultural works.

Gaussian Job Archive for C6H8LiN

Henry S. Rzepa
Archive of work produced using the resources of the Imperial College High Performance Computing Service.


Satara was the capital of Maratha Kingdom spread over 14 lacks square
kilometer. This land has rich heritage. Several great warriors, kings, saints and great
personalities create their historical evidence in the history of Maharashtra. Shivaji the
founder of Maratha Empire had begun to establish himself in the hilly part. The major
incidence took place in the rule of Shivaji was round to Satara, specifically in the
Sahyadri ranges. Western part of Satara district was covered by dense forests, high...

Origin of water in low-mass protostars

Magnus Vilhelm Persson
This poster presents ground based observations of water with the Plateau de Bure Interferometer (PdBI). It was presented during the International Astronomical Union Symposion 280 "Astrochemistry" held in May 2011 in Toledo, Spain.

Gaussian Job Archive for C24H54Li6

Henry S. Rzepa
Archive of work produced using the resources of the Imperial College High Performance Computing Service.

Automated Identification and Conversion of Chemical Names to Structure Searchable Information

Antony Williams
The communication of chemistry-related information occurs both via print and electronic media and chemical entities can appear as structure depictions or, more commonly, as systematic names (commonly either IUPAC or CAS names), as trade names or of one of a plethora of registry numbers (CAS, EINECS/ EC-number or others). The preferable form of communication for a chemist is via a depiction of the chemical structure with an electronic molecular connection table as its basis. Electronic...

Peer review icons for academic publishers

Chris Leonard
These icons are intended for use by publishers of academic, peer-reviewed journals. They could be used on a journal homepage to indicate the journal's peer-review policy in an easy-to-digest style - and/or they could be used on each paper itself to give the reader a clear indication of the review that this manuscript has undergone.

El número e. Algunas ideas para la Secundaria y el Bachillerato

Roberto Rodríguez Del Río
Presentación que trata sobre la introducción en la enseñanza Secundaria del número e.

El número Pi: de la Geometría al Cálculo Numérico

Roberto Rodríguez Del Río
Artículo que trata sobre aspectos históricos del número Pi.

Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs

Antony Williams & Sean Ekins
Neglected infectious diseases such as tuberculosis (TB) and malaria kill millions of people annually and the oral drugs used are subject to resistance requiring the urgent development of new therapeutics. Several groups, including pharmaceutical companies, have made large sets of antimalarial screening hit compounds and the associated bioassay data available for the community to learn from and potentially optimize. We have examined both intrinsic and predicted molecular properties across these datasets and compared them with...

Application of unsymmetrical indirect covariance NMR methods to the computation of the 13C↔15N HSQC-IMPEACH and 13C↔15N HMBC-IMPEACH correlation spectra

Antony Williams, Bruce Hilton, Patrick Irish, Gary E. Martin & Kirill Blinov
Utilization of long-range 1H-15N heteronuclear chemical shift correlation has continually grown in importance since the first applications were reported in 1995. More recently, indirect covariance NMR methods have been introduced followed by the development of unsymmetrical indirect covariance processing methods. The latter technique has been shown to allow the calculation of hyphenated 2D NMR data matrices from more readily acquired non-hyphenated 2D NMR spectra. We recently reported the use of unsymmetrical indirect covariance processing to...


The term 'Elite' is that in every society there are people who possess in a marked
degree the qualities of intelligence, character, skill and capacity of whatever kind. The
present study is to draw an outline of 'Lingayat Political Elite' group on the base of some
previous empirical studies and inquiries. Of this Elite group, some data are presented on
the socio- economic background characteristics, political or professional career and
role perceptions of the respondents. This serves as a, ladder...

Forming a motivation to the studies by the military-applied exercises for the cadets of few specialties of university of civil defence of Ministry of emergency measures of Ukraine

Vladimir Konovalov, & A.I. Poltavec
The directions of diverse characteristics determine the motivation of students to study military-applied exercises in special training. Questionnaire survey of students of different courses. Found significant differences in the motivation of the students. Proved that the motivation of students during their learning experiences significant changes. The directions of psychological and pedagogical methods to develop positive attitudes of students motivated to learn. Found that first-year students marked inconsistency and instability motivated attitude. Virtually all of the...

Investigation of 6-fluoroquinolones activity against Mycobacterium tuberculosis using theoretical molecular descriptors: a case study

Nikola Minovski, Aneta Jezierska Mazzarello, Marjan Vračko & Tom Šolmajer
A quantitative structure-activity relationship (QSAR) study on a set of 66 structurally-similar 6-fluoroquinolones was performed using a large pool of theoretical molecular descriptors. Ab initio geometry optimizations were carried out to reproduce the geometrical and electronic structure parameters. The resulting molecular structures were confirmed to be minima via harmonic frequency calculations. Obtained atomic charges, HOMO and LUMO energies, orbital electron densities, dipole moment, energy and many other properties served as quantum-chemical descriptors. A multiple linear...

Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment

Nikola Minovski, Andrej Perdih & Tom Šolmajer
The virtual combinatorial chemistry approach as a methodology for generating chemical libraries of structurally-similar analogs in a virtual environment was employed for building a general mixed virtual combinatorial library with a total of 53.871 6-FQ structural analogs, introducing the real synthetic pathways of three well known 6-FQ inhibitors. The druggability properties of the generated combinatorial 6-FQs were assessed using an in-house developed drug-likeness filter integrating the Lipinski/Veber rule-sets. The compounds recognized as drug-like were used...

Pattern Analysis and Data Visualization of Student Data for Decision Making

Alex Bowers
Schools are inundated with data, from test scores, to grades, discipline reports, and attendence, among many others. How should school leaders leverage this data, that they already collect on students on a daily basis, in ways that helps inform their decision making for directing the limited resources of schools and districts to specific student needs? In this talk, Dr. Alex J. Bowers will discuss his research on how schools can use teacher assigned grades to...


Anil Kumar Pokharel
The history of Gorkhali men's recruit in the British Army is about two centuries long. Its history can be traced from the time of colonial India. When Anglo-Nepal war was took place in 1814-16 British surprised by seeing their fighting capacities. During the course of two great wars Gorkhali proved them as a warrior races and it was followed by in the Falkland war too. So, this article is written in the periphery of recruitment...


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