Building toward the future in chemical and materials simulation with accessible and intelligently designed web applications

Eric J. Bylaska, Duo Song, Eugene S. Ilton, Shaun O'Leary, Tifany L. Torralba-Sánchez, Paul G. Tratnyek

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

Over the last few decades, significant progress has been made in the development and use of electronic structure and other molecular simulation methods. As these methods become more mature and are able to perform larger and more complex chemical simulations, the need for improvement in scientific visualization, molecular builders, simplified input to simulation methods, and the development of new approaches and languages to describe simulations, along with workflows to carry them out, becomes more apparent. In this chapter, we describe our recent efforts in developing a prototype open-source computational tool called Arrows that combines NWChem, SQL and NoSQL databases, email, web APIs, and web applications in a way that makes molecular and materials modeling accessible to all scientists and engineers. At the same time, because of its simplified input, it provides a framework for expert users to carry out large numbers of calculations and run complex workflows.

Original languageEnglish (US)
Title of host publicationAnnual Reports in Computational Chemistry
PublisherElsevier Ltd
DOIs
StateAccepted/In press - 2021

Publication series

NameAnnual Reports in Computational Chemistry
ISSN (Print)1574-1400
ISSN (Electronic)1875-5232

Keywords

  • 2,4-dinitroanisole
  • Ab initio molecular dynamics (AIMD)
  • AIMD-EXAFS
  • AIMD/MM
  • Carbon tetrachloride
  • CCSD(T)
  • Chemistry
  • Computational chemistry workflows
  • DFT
  • DNAN
  • Hematite
  • Hydrogenolysis
  • Hydrolysis
  • JSMol
  • Kinetics
  • Molecular builders
  • Mopac
  • NWChem
  • PAW
  • Plane-Wave DFT
  • PSPW
  • QM/MM
  • Reaction pathways
  • Reaction prediction
  • Trichloropropane
  • Zn(II)

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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