Theoretical studies of atomic and molecular clusters often seek to explain structure, dynamics, and thermodynamics in terms of the underlying potential energy surface and the ...

An analytical benchmark and a simple consistent Mathematica program are proposed for graphene and carbon nanotubes, that may serve to test any molecular dynamics code ...

Classica.m derives the equation of motion of basic mechanical systems by minimizing the total Lagrangian. It also has extensions to use Hamilton's canonic equations and the ...

The package provides routines for plotting molecules and molecular displacements, for example, vibrational modes, in three dimensions. Bonds may be generated automatically. ...

Written by an internationally renowned expert author and researcher, this monograph fills the need for a book conveying the sophisticated tools needed to calculate exo-planet ...

With Mathematica 4.2, it is possible to import chemical information that is presented in an XML format and use Mathematica to visualize that information. The specific form of ...

The author describes a package for obtaining the vibrational modes of non-linear polyatomic molecules. The computed normal modes are visualized through Mathematica generated ...

In this book, the author uses a concise and pedagogical style to cover all the topics necessary for a graduate-level course in dynamics based on Hamiltonian methods. Readers ...

We present a study of small silicon clusters bound by the empirical potential-energy function of Li, Johnston and Murell (LJM). Analytic first and second derivatives of the ...

Your reviewer ... endeavors to examine tools useful primarily to chemists in this MathSource review. The tools of note illustrate the structure of chemical compounds, and ...