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Journal of the American Chemical Society, ISSN 0002-7863, 10/2017, Volume 139, Issue 39, p. 13770
Butadiene is the simplest polyene and has long served as a model system for many chemical and spectroscopic properties. However, this small molecule has... 
Chemistry
Journal Article
Theoretical chemistry accounts, ISSN 1432-2234, 07/2007, Volume 120, Issue 1-3, pp. 215 - 241
... other functionals Yan Zhao · Donald G. Truhlar Received: 9 December 2006 / Accepted: 12 February 2007 / Published online: 12 July 2007 © Springer-Verlag 2007 Abstract... 
Exchange | Theoretical and Computational Chemistry | Chemistry | Correlation | Physical Chemistry | Metals | Density functional theory | Inorganic Chemistry | Organic molecules | Organic Chemistry
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 11/2006, Volume 125, Issue 19, pp. 194101 - 194101-18
We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
Journal Article
Science (American Association for the Advancement of Science), ISSN 0036-8075, 01/2011, Volume 331, Issue 6016, pp. 448 - 450
The neutral muonic helium atom may be regarded as the heaviest isotope of the hydrogen atom, with a mass of ~4.1 atomic mass units ((4.1)H), because the... 
Isotope effect | Rate constants | Dynamics | Mathematical analysis | Inverse | Hydrogen atoms | Muonium | Muons
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2016, Volume 138, Issue 43, pp. 14409 - 14422
Criegee intermediates are produced in the ozonolysis of unsaturated hydrocarbons in the troposphere, and understanding their fate is a prerequisite to modeling... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Chemical reactions | Usage | Chemical properties | Formaldehyde | Acetaldehyde
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 11/2011, Volume 135, Issue 19, pp. 191102 - 191102-4
We extend our recent SOGGA11 approximation to the exchange-correlation functional to include a percentage of Hartree-Fock exchange. The new functional, called... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Communications
Journal Article