Computational Chemistry

Oxirene, the most notorious case of an unsolved computational “existence theorem”, has been reviewed (references to 2003) [ 10 ] ...

relative energies, the MP2 geometries were subjected to single-point calculations (Section 5.5.2) using the QCI method (Section ...

Interestingly, almost all the work reported has been computational rather than experimental. In experimental work, the acyclic N ...

This skepticism was engendered by the difficulties and ambiguities in studying very transient intermediates, and the impossibili ...

The favoring of a diradical mechanism here seems to be an artifact of semiem- pirical methods (Chapter 6) and unrestricted HF me ...

relative to RCOOH, while resonance does not figure in either an alcohol or its conjugate base. This traditional wisdom was appar ...

aromatic species, benzene, is being questioned, but that is another story [ 56 ]). A H€uckel number of cyclically delocalized el ...

unstabilized species; note that this is a small stabilization energy compared to the resonance energy of benzene, most computati ...

calculated NMR shielding (Section 5.5.5) of a “ghost nucleus” with no charge or electrons placed at or above the ring center. A ...

Good source of examples from the literature with critical evaluation of methods and useful caveats. The first chapter is a very ...

9.2.1.6 I Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., American Chemical Society, Washington, DC, 1998. ...

Although published 40 years ago, this book is worth perusing because it provides an indication of the situation at the dawn of a ...

Online to Wiley subscribers or by payment: http://www3.wileyinterscience.com/cgi-bin/bookhome/93517240 Topics by Dave Young: htt ...

(d) Perhaps the quickest way to get information on a specific molecule is from this specific site: NIST chemistry webbook. Optio ...

9.3.1.1 A ACES III(Advanced Concepts in Electronic Structure) http://www.qtp.ufl.edu/Aces2/ An ab initio program for high-level ...

More specific information on the latest version: http://www.hyper.com/Products/HyperChemProfessional/tabid/360/Default.aspx Has ...

explicitly correlated calculations (dependence on 1/r;Section 5.4.1). MOLPRO does not implement the CASPT2N code as in MOLCAS, b ...

in wave functions. It is the model which throws away absolutely everything except the last bit, the only thing that if thrown aw ...

an eminent pioneer in computational chemistry, which begins in 1965 with a personal hardware odyssey and concludes, ca. 2001, wi ...

Christe KO, Wilson WW, Schrobilgen GJ, Chitakal RV, Olah G (1988) Inorg Chem 27:789 Ewig CS, Van Wazer JR (1989) J Am Chem Soc ...