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Chemoinformatics as a Theoretical Chemistry Discipline
Molecular Informatics, 2011AbstractHere, chemoinformatics is considered as a theoretical chemistry discipline complementary to quantum chemistry and force‐field molecular modeling. These three fields are compared with respect to molecular representation, inference mechanisms, basic concepts and application areas.
Varnek, Alexandre, Baskin, Igor
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Angewandte Chemie International Edition, 2004
AbstractGold is an element whose unique properties are strongly influenced by relativistic effects. A large body of appropriate calculations now exist and their main conclusions are summarized. The theoretical interpretation of the aurophilic attraction is discussed in detail.
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AbstractGold is an element whose unique properties are strongly influenced by relativistic effects. A large body of appropriate calculations now exist and their main conclusions are summarized. The theoretical interpretation of the aurophilic attraction is discussed in detail.
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Theoretical Organometallic Chemistry
Science, 1981Organometallic chemists have synthesized a remarkable variety of new structural types. In these structures ligands, which are organic or inorganic molecules of variable independent stability, bind to one or more transition metal atoms. An approach to an understanding of the electronic structure, geometrical preferences, and reactivity of ...
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Theoretical Organometallic Chemistry
ChemInform, 2004AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
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A Framework for Theoretical Chemistry [PDF]
, 1981 For decades, the presuppositions of pioneer quantum mechanics have served as paradigms for theoretical chemistry. Numerical quantum chemistry has become the natural way of looking at problems for most theoretical chemists. As stressed by Ludwik Fleck (1935) and Thomas S.
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Theoretical chemistry of gold. II
Inorganica Chimica Acta, 2005Gold is an element whose unique properties are strongly influenced by relativistic effects. A large body of appropriate calculations now exists and its main conclusions are summarized in this critical review. The present paper completes the recent reviews by Pyykkö (2004, 2005) (529 references).
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