Documents & articles referenced in recent CCL postings


Re: CCL:G: Experimental and theoretical UV calculation (23 May 2009)

"UV Spectra: includes discussion on experimental versus theoretical spectra (PPT slides)"

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Re: CCL:G: fluorescence spectra (9 October 2008)

"Fluorescence-spectra-slides-dgallagher.pps"
    slides explaining concept of fluoresence from computational color chemistry training course

"Fluorescence-Lab-Exercises-dgallagher.pdf"
    extract from computational color chemistry training course exercises

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Re: CCL: software for predicting chemical environmental fate (27 September 2008)

"Pre-screening for environmentally-important properties through computational chemistry"
    Slides of the oral presention from ACS April 2008 (New Orleans)

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Re: CCL: tautomerism software (28 August 2008)























Water-catalysed keto-enol tautomerization reaction path (MOPAC IRC & CAChe)

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Re: CCL:G: problems with a transition state (22 April 2008)

Introduction to Reaction Modelling (Slides)          Reaction_Modelling_Slides.pps (7MB)

Stategies for finding transition states (overview)    GuideToTransitionStateModeling.pdf

More details about finding transition states          Reaction Modeling Lab-61.pdf
(written for CAChe, but methodology is general)

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Re: CCL:G: UV-Vis spectra prediction (16 April 2008)

Bandwidth versus gradient slides             Gradient-bandwidth-dgallagher.ppt

Complete UV-visible presentation             UV-visible-spectra-dgallagher.pps

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Other ACS & AIChE presentations

Presentations citing COSMOtherm, etc.   http://www.cacheresearch.com/aiche.html

Past ACS talks...