Chemistry Software & Applications

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Papers in this group

1. A constrained regularization method for inverting data represented by linear algebraic or integral equations

   Stephen W. Provencher in Computer Physics Communications (1982)

   Added 2012-01-23 19 readers
2. Electrophilicity as a possible descriptor for toxicity prediction.

   D R Roy, R Parthasarathi, B Maiti, V Subramanian, P K Chattaraj in Bioorganic & medicinal chemistry (2005)

   Electrophilicity is one of the cardinal chemical reactivity descriptors successfully employed in various molecular reactivity studies within a structure-activity relationship parlance. The applications of this quantity in the modeling of…

   Added 2011-12-09 7 readers
3. Enhancement of the chemical semantic web through the use of InChI identifiers.

   Simon J Coles, Nick E Day, Peter Murray-Rust, Henry S Rzepa, Yong Zhang in Organic & biomolecular chemistry (2005)

   Molecules, as defined by connectivity specified via the International Chemical Identifier (InChI), are precisely indexed by major web search engines so that Internet tools can be transparently used for unique structure searches.

   Added 2011-06-14 14 readers
4. Comprehensive online Atomic Database Management System (DBMS) with Highly Qualified Computing Capabilities

   Amani Tahat, Wa'el Salah (2011)

   The intensive need of atomic data is expanding continuously in a wide variety of applications (e.g. fusion energy and astrophysics, laser-produced, plasma researches, and plasma processing).This paper will introduce our ongoing research work to…

   Added 2011-06-07 4 readers