Computational Chemistry in Asia

Parallelism in computational chemistry

An account is given of experience gained in implementing computational chemistry application software, including quantum chemistry and macromolecular refinement codes, on distributed memory parallel processors. In quantum chemistry we consider the coarse-grained implementation of Gaussian integral and derivative integral evaluation, the direct-SCF computation of an uncorrelated wavefunction,~th...

Computational chemistry

Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlig...

political economy of china in central asia

this research is about the political economy of china in central asia. in this research the political & economic interactions affected on chinas political economy in central asia are examined. chinas goal of presence in central asia including political-security, economic and energy goals is described in one part. in another part, the trade relations between china and central asian countries ar...

Computational chemistry in 25 years

Here we are making some predictions based on three methods: a straightforward extrapolations of the existing trends; a self-fulfilling prophecy; and picking some current grievances and predicting that they will be addressed or solved. We predict the growth of multicore computing and dramatic growth of data, as well as the improvements in force fields and sampling methods. We also predict that e...

Computational chemistry in the 1950s.