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JournalISSN: 0008-4042

Canadian Journal of Chemistry 

About: Canadian Journal of Chemistry is an academic journal. The journal publishes majorly in the area(s): Aqueous solution & Reaction rate constant. It has an ISSN identifier of 0008-4042. Over the lifetime, 23368 publication(s) have been published receiving 388721 citation(s).
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Journal ArticleDOI
Abstract: Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations This first paper deals with the atoms boron through neon Subsequent papers will provide a list through xenon The basis sets have been tested for their ability to give equilibrium geometries, bond dissociation energies, hydrogenation energies, and dipole moments These results indicate that the present optimization technique yields reliable basis sets for molecular calculations Keywords: Gaussian basis sets, density functional theory, boron–neon, geometries, energies of reactions

2,587 citations

Journal ArticleDOI
Abstract: Relativistic compact effective potentials (RCEP), which replace the atomic core electrons in molecular calculations, have been derived from numerical Dirac–Fock atomic wavefunctions using shape-con...

1,908 citations

Journal ArticleDOI
Abstract: Using the rotating ring-disk technique (RRDPt(hkl)E), the oxygen-reduction reaction (ORR) was studied in sulfuric acid solution over the temperature range 298–333 K At the same temperature, the exc...

724 citations

Journal ArticleDOI
Abstract: It is shown that the electric field at a particular nucleus arising from polar groups in other parts of a molecule can lead to chemical shifts proportional to the first power of the field strength....

670 citations

Journal ArticleDOI
Abstract: The thermodynamic equation (∂CP/∂P)T = −T(∂2V/∂T2)P is used as a basis for relating thermal expansion to structure (at several temperatures and pressures) of water and "normal" liquids. Similar con...

649 citations

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No. of papers from the Journal in previous years