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Open access
60 Reads
ChemOffice Down Under
Dimitrii Filimonov
,
Tatyana Gloriozova
,
Alexei Lagunin
,
Alla Stepanchikova
Published:
01 November 1998 by
MDPI
in
The 2nd International Electronic Conference on Synthetic Organic Chemistry
session
Information and Compound Archives Management and Internet Application
DOI
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Filimonov, D.; Gloriozova, T.; Lagunin, A.; Stepanchikova, A. ChemOffice Down Under, in Proceedings of the 2nd International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 1998, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-2-01707
Bill Suthers is a PhD student in chemistry at the University of Queensland, Australia. Within his research he synthesises structures, using detailed NMR work and theoretical calculations. He must also produce 3D pictures for presentation. Bill writes, "All this was eventually achieved with the software we had available, but the quality of output, and difficulty of use, meant that it was a long and trying process." Bill has turned to ChemOffice to increase his effectiveness and productivity.
Open access
47 Reads
Off of the Paper...onto the WWW & CD-ROM
Bill Suthers
Published:
01 November 1998 by
MDPI
in
The 2nd International Electronic Conference on Synthetic Organic Chemistry
session
Information and Compound Archives Management and Internet Application
DOI
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Suthers, B. Off of the Paper...onto the WWW & CD-ROM, in Proceedings of the 2nd International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 1998, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-2-01708
Chemistry - the science of medicines, plastics, detergents, and just about all other materials in everyday life--is increasingly an information-based science. Chemists conduct experiments, study properties, and gather data to develop new reactions, create new medicines and materials, and improve on what we already have. As a result, more and more chemists need time-saving information utilities for their everyday work. Many use ChemInfo for quick reference to data about reactions, properties, safety, and commercial availability of chemicals.
Open access
58 Reads
Success with ChemFinder WebServer and ChemDraw Plugin
Bruce R. Gelin
Published:
01 November 1998 by
MDPI
in
The 2nd International Electronic Conference on Synthetic Organic Chemistry
session
Information and Compound Archives Management and Internet Application
DOI
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Gelin, B.R. Success with ChemFinder WebServer and ChemDraw Plugin, in Proceedings of the 2nd International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 1998, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-2-01709
Dr. Rob van der Meer is head of the chemical and biological laboratory of the Water Authority Board in the province of Friesland in the Netherlands. He uses the ChemDraw Plugin in conjunction with the ChemFinder WebServer to identify compounds found in waste and surface water, and then post them on a company-wide Intranet
Open access
56 Reads
Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A
Rob van der Meer
Published:
01 November 1998 by
MDPI
in
The 2nd International Electronic Conference on Synthetic Organic Chemistry
session
Information and Compound Archives Management and Internet Application
DOI
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van der Meer, R. Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A, in Proceedings of the 2nd International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 1998, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-2-01710
We use a method for the calculation of the molecular dipole ( ) and quadrupole ( ) moments and dipole-dipole ( ), dipole-quadrupole ( ) and quadrupole-quadrupole ( ) polarizabilities which we have successfully applied to benzothiazole (A)-benzobisthiazole (B) linear oligomer A-B13-A. Two model rotational isomers have been characterized: 1) the fully-planar (000) conformation; and 2) a rotational isomer with each unit rotated in the range ¡ in the same direction (+++). For isomer 000, is smaller than for +++. The calculation of , and has been carried out by the interacting induced dipoles polarization model that calculates tensor effective anisotropic point polarizabilities (method of Applequist et al.). The values of are specially sensitive to which varies under rotation. This fact explains the great values of for the polar isomer +++. This rotational isomer has the maximum hydrophilic accessible surface area which can improve solubility in water. It is found that small torsional changes can enhance solubility by increasing the hydrophilic accessible surface area. However, the torsion of the oligomer varies the value of and so modifies , , and, specially, . For conformer +++, polarization effects occur even when each unit is rotated only ¡. The observed effect is an increase in and, hence, in , , and, specially, .
Open access
55 Reads
Molecular Diversity Preservation and Exploitation: World-wide Chemical Samples Collection for Bioactivity Screenings
Shu-Kun Lin
Published:
04 September 1998 by
MDPI
in
The 2nd International Electronic Conference on Synthetic Organic Chemistry
session
Information and Compound Archives Management and Internet Application
DOI
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Lin, S. Molecular Diversity Preservation and Exploitation: World-wide Chemical Samples Collection for Bioactivity Screenings, in Proceedings of the 2nd International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 1998, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-2-01711
The National Cancer Institute, Rockville, MD, USA has successfully collected many chemical samples. These samples are used for developing drugs againast cancer. A project of collecting all chemical samples for all purposes of bioactivity studies was launched by the international organization MDPI in Switzerland.
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