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Automatic atom type and bond type perception in molecular mechanical calculations

โœ Scribed by Junmei Wang; Wei Wang; Peter A. Kollman; David A. Case


Book ID
108181075
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
748 KB
Volume
25
Category
Article
ISSN
1093-3263

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Bond contraction and spectral blue-shift
โœ Uri Dinur ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 652 KB

HX bonds are often elongated upon forming a hydrogen-bonded complex. Concomitantly, the HX stretching frequency undergoes a red-shift. Ab initio calculations for several dimers of HF suggest that an opposite behavior may sometimes arise for the proton acceptor, namely, the bond that is adjacent to t