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JournalISSN: 0008-4042

Canadian Journal of Chemistry 

NRC Research Press
About: Canadian Journal of Chemistry is an academic journal published by NRC Research Press. The journal publishes majorly in the area(s): Aqueous solution & Reaction rate constant. It has an ISSN identifier of 0008-4042. Over the lifetime, 23523 publications have been published receiving 401922 citations. The journal is also known as: Journal canadien de chimie & Revue canadienne de chimie.


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Journal ArticleDOI
TL;DR: In this paper, Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations for boron-neon atoms through neon and xenon.
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

2,716 citations

Journal ArticleDOI
TL;DR: Relativistic compact effective potentials (RCEP) as mentioned in this paper were derived from numerical Dirac-Fock atomic wavefunctions using shape-constrained shapes.
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...

1,966 citations

Journal ArticleDOI
TL;DR: Using the rotating ring disk technique (RRDPt(hkl)E), the ORR was studied in sulfuric acid solution over the temperature range 298 −333 K at the same temperature, the exc...
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...

793 citations

Journal ArticleDOI
TL;DR: 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.
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...

742 citations

Journal ArticleDOI
TL;DR: In this paper, it was 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.
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....

675 citations

Performance
Metrics
No. of papers from the Journal in previous years
YearPapers
202359
2022130
2021132
2020110
2019110
2018149