## Abstract A new valence force field has been developed and validated for a particular class of coordination polymers known as nanoporous metalβorganic frameworks (MOFs), introduced recently by the group of Yaghi. The experimental, structural, and spectroscopic data in combination with density fun
Ab initio parametrized polarizable force field for rutile-type SnO2
β Scribed by Wojciech Miiller; Gordon J. Kearley; Chris D. Ling
- Book ID
- 113021781
- Publisher
- Springer
- Year
- 2012
- Tongue
- English
- Weight
- 952 KB
- Volume
- 131
- Category
- Article
- ISSN
- 1432-2234
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The quartic force fields of BHs and BeH, have been computed ab initio using an augmented coupled cluster (CCSD(T) ) method and basis sets of spdf and spdfg quality. For BH,, the computed spectroscopic constauts are in very good agreement with recent experimental data, and definitively confirm misass
## Abstract We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realisticβsize systems. Employi