نتایج جستجو برای: molecular structural mechanics

تعداد نتایج: 1118852  

Journal: :Journal of Computational Chemistry 2019

Journal: :Journal of the Mechanical Behavior of Biomedical Materials 2015

Journal: :Advances in Materials Science and Engineering 2019

2003
Chunyu Li Tsu-Wei Chou

This paper presents a structural mechanics approach to modeling the deformation of carbon nanotubes. Fundamental to the proposed concept is the notion that a carbon nanotube is a geometrical frame-like structure and the primary bonds between two nearest-neighboring atoms act like load-bearing beam members, whereas an individual atom acts as the joint of the related load-bearing beam members. By...

Journal: :Coordination chemistry reviews 2008
Eduardo M Sproviero José A Gascón James P McEvoy Gary W Brudvig Victor S Batista

In recent years, there has been considerable interest in studies of catalytic metal clusters in metalloproteins based on Density Functional Theory (DFT) quantum mechanics/molecular mechanics (QM/MM) hybrid methods. These methods explicitly include the perturbational influence of the surrounding protein environment on the structural/functional properties of the catalytic centers. In conjunction ...

Journal: :International Journal for Computational Civil and Structural Engineering 2017

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