نتایج جستجو برای: interaction energies

تعداد نتایج: 608632  

2007
Erika A. Cobar Rustam Z. Khaliullin Robert G. Bergman Martin Head-Gordon

Metal–alkane binding energies have been calculated for [CpRe(CO)2](alkane) and [(CO)2M(C5H4)C'C(C5H4)M(CO)2](alkane), where M Re or Mn. Calculated binding energies were found to increase with the number of metal–alkane interaction sites. In all cases examined, the manganese–alkane binding energies were predicted to be significantly lower than those for the analogous rhenium–alkane complexes. Th...

Journal: :Journal of computational chemistry 2004
Anatoliy Volkov Philip Coppens

Accurate and fast evaluation of electrostatic interactions in molecular systems is still one of the most challenging tasks in the rapidly advancing field of macromolecular chemistry, including molecular recognition, protein modeling and drug design. One of the most convenient and accurate approaches is based on a Buckingham-type approximation that uses the multipole moment expansion of molecula...

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