@inbook{1b1645a01d2d413192cc151b6da0a0ef,
title = "Building toward the future in chemical and materials simulation with accessible and intelligently designed web applications",
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.",
keywords = "2,4-dinitroanisole, AIMD-EXAFS, AIMD/MM, Ab initio molecular dynamics (AIMD), CCSD(T), Carbon tetrachloride, Chemistry, Computational chemistry workflows, DFT, DNAN, Hematite, Hydrogenolysis, Hydrolysis, JSMol, Kinetics, Molecular builders, Mopac, NWChem, PAW, PSPW, Plane-Wave DFT, QM/MM, Reaction pathways, Reaction prediction, Trichloropropane, Zn(II)",
author = "Bylaska, {Eric J.} and Duo Song and Ilton, {Eugene S.} and Shaun O'Leary and Torralba-S{\'a}nchez, {Tifany L.} and Tratnyek, {Paul G.}",
note = "Funding Information: This work was supported by the NWChem project in the DOE BER William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), the DoD Strategic Environmental Research and Development Program (SERDP) under ER1735,ER-2725, and ER19-C3-1239, the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research ECP program (NWChemEx project), and was also supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division (Sandia-Livermore CCS, PNNL QIS, and PNNL Geosciences projects) DE-AC05-76RL01830. EMSL operations are supported by the DOE's Office of Biological and Environmental Research. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a User Facility supported by the Office of Science of the U.S. DOE under Contract No. DE-AC02-05CH11231, to carry out the AIMD-EXAFS studies highlighted in this work. This report has not been subject to review by SERDP and therefore does not necessarily reflect their views and no official endorsement should be inferred. Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",
year = "2021",
month = jan,
doi = "10.1016/bs.arcc.2021.09.003",
language = "English (US)",
isbn = "9780128245835",
series = "Annual Reports in Computational Chemistry",
publisher = "Elsevier Ltd",
pages = "163--208",
editor = "Dixon, {David A.}",
booktitle = "Annual Reports in Computational Chemistry",
}