Sentence examples for computational chemistry software from inspiring English sources

The computational chemistry software should make use of multi-core CPUs and the computer itself should be equipped with a multi-core CPU as well as a fast SSD or RAID system.

Appendix J: Use of Computational Chemistry Software Packages.

The capabilities of the computational chemistry software NWChem and Ecce developed in the Environmental Molecular Sciences Laboratory are discussed.

NWChem is the highly scalable computational chemistry software package developed by the Molecular Sciences Software group for the Environmental Molecular Sciences Laboratory.

In this and a preceding paper, we provide an introduction to the Fujitsu VPP range of vector parallel supercomputers and to some of the computational chemistry software available for the VPP.

In this and the following paper, we provide an introduction to the Fujitsu VPP range of vector parallel supercomputers and to some of the computational chemistry software available for the VPP.

Computational chemistry: Blue Obelisk software can interpret many of the current output files from calculations and create input for jobs.

NWChem is the software package for computational chemistry on massively parallel computing systems developed by the High Performance Computational Chemistry Group for the Environmental Molecular Sciences Laboratory.

Makeda Tekle-Smith will join the Department of Chemistry, working to develop methods that disrupt the current practices in reaction optimization by integrating software engineering, computational chemistry and machine learning with experimental methods in chemical synthesis.

Since Quixote represents an abstraction of many codes, developers writing software for computational chemistry will be able to see the type of semantics which are captured and the structure of the document.

Ongoing work also includes providing an interface to bring the SIA performance to other widely used software packages in computational chemistry.