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|a 9789401101936 (electronic bk.)
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|a 9401101930 (electronic bk.)
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|a QD462
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|a 541.2/8
|2 20
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| 100 |
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|a Langhoff, Stephen R.
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| 245 |
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|a Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy /
|c edited by Stephen R. Langhoff.
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| 264 |
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1 |
|a Dordrecht :
|b Springer Netherlands :
|b Imprint :
|b Springer,
|c 1995.
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| 300 |
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|a 1 online resource (402 pages)
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| 336 |
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|a text
|b txt
|2 rdacontent
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|2 rdamedia
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| 338 |
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|a online resource
|b cr
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1 |
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|a Understanding chemical reactivity. ;
|v 13
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| 520 |
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|a The principal focus of this volume is to illustrate the level of accuracy currently achievable by <em>ab initio</em> quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, <em>Comparison of</em> Ab Initio <em>Quantum Chemistry with Experiment for Small</em> <em>Molecules</em>, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled 'Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated <em>ab initio</em> study. <br/> For researchers, teachers and students in chemistry and physics. <br/>
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| 500 |
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|a Electronic resource.
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| 650 |
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|a Quantum chemistry.
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| 650 |
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|a Quantum chemistry.
|2 fast
|0 (OCoLC)fst01085086
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| 655 |
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|a Electronic books.
|2 local
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|a SpringerLink (Online service)
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| 830 |
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|a Understanding chemical reactivity ;
|v 13.
|
| 856 |
4 |
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|u http://proxy.library.tamu.edu/login?url=https://link.springer.com/10.1007/978-94-011-0193-6
|z Connect to the full text of this electronic book
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| 952 |
f |
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|a Texas A&M University
|b College Station
|c Electronic Resources
|s www_evans
|d Available Online
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|e QD462
|h Library of Congress classification
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| 998 |
f |
f |
|a QD462
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|l Available Online
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