Author Archives: alan

Pseudopotentials in Spartan'10

The Setup: Calculations dialog in Spartan'10 does not contain a checkbox for pseudopotentials, but they are there (just hidden).I tried the following experiments with M(CO)4 and B3LYP. Each produced a slightly different result.Setup: M = Ni, 6-31G* (menu). Result: All-electron… Continue reading

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Bond, Valence Bond

I'm on sabbatical from Aug 2011 ("today") until Aug 2012. So what does a prof do while he's on sabbatical? I've done a lot of things in the past, but this sabbatical is going to be devoted to teaching chemistry… Continue reading

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Lab family feud

Science magazine (Nov 26, 2010) recently published a letter from Prof. Chamovitz of Tel Aviv University. He described how "the social fabric" in his lab during a recent year-long sabbatical "had deteriorated to a point where squabbling, backstabbing, and even… Continue reading

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Summer reading

It may feel a little early to start thinking about that summer research project, especially since the thesis students are still hanging around the lab, but summer will be here before you know it so let me orient you towards… Continue reading

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Chemistry Dictionary

Finally, a dictionary of technical terms so that I won’t get all those red squigglies in MS Word every time I type ‘orbital’ or ‘toluene’. And its free!I first read about this in the digital briefs section of C&E News… Continue reading

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Waste Not, Want Not – A Special Report

Americans have a lifestyle that is the envy of the world, or so Americans like to think. A prominent feature of our lifestyle is that we throw away a lot of stuff. OK, some of us recycle, but before we… Continue reading

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Some Reading Recommendations

Following up on today's lunch discussion, it just so happens that I have a small trove of articles to recommend. These come from the May/June 2009 issue of Sierra magazine (publishes by the Sierra Club) and all are available online…. Continue reading

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Fe-TAML vs Fe-porphyrin (HRP)

Yesterday's discussion of Fe-TAML vs. Fe-porphyrin gave me an opportunity to spout off on some subjects that I know very little about. In an effort to provide some more reliable information, I'm going to post some info on Fe-porphyrin complexes…. Continue reading

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