U.S. Department of EnergyOffice of Scientific and Technical Information
Technical Report: Integrated Web User Interface for Multi-Scale Chemical Physics Simulations (DE-SC0011297)
Abstract
In the last couple of decades, simulation and modeling methodologies have advanced considerably in academic laboratories, but wide availability of these new capabilities has lagged significantly, especially in the commercial sector. In large part, this is due to the absence of a general platform for intuitively preparing, executing, managing, and analyzing Chemical-Physics based simulations. In order to meet this challenge and to facilitate the deployment of new state-ofthe- art computational methods, we have been developing a user-friendly, Web-based platform for accessing a wide variety of computational Chemistry/Physics software packages in this SBIR project. The Web interface developed in this project support a multitude of molecular and macromolecular simulation packages and facilitate molecular/biomolecular simulations on local, remote, and cloud resources. Through our effort, we have created a user-friendly, highly extensible, package and platform independent Web-interface that promotes multiscale simulations, new methodologies, data sharing, and collaboration.
- Authors:
- Publication Date:
- Research Org.:
- Q-Chem
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1819955
- Report Number(s):
- DOE-QCHEM-0011297
- DOE Contract Number:
- SC0011297
- Type / Phase:
- SBIR (Phase II)
- Resource Type:
- Technical Report
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; 59 BASIC BIOLOGICAL SCIENCES
Citation Formats
Epifanovsky, Evgeny, Gilbert, Andrew, Pan, Xiaoliang, Shao, Yihan, and Woodcock, Henry Lee. Technical Report: Integrated Web User Interface for Multi-Scale Chemical Physics Simulations (DE-SC0011297). United States: N. p., 2021.
Web.
Epifanovsky, Evgeny, Gilbert, Andrew, Pan, Xiaoliang, Shao, Yihan, & Woodcock, Henry Lee. Technical Report: Integrated Web User Interface for Multi-Scale Chemical Physics Simulations (DE-SC0011297). United States.
Epifanovsky, Evgeny, Gilbert, Andrew, Pan, Xiaoliang, Shao, Yihan, and Woodcock, Henry Lee. 2021.
"Technical Report: Integrated Web User Interface for Multi-Scale Chemical Physics Simulations (DE-SC0011297)". United States.
@article{osti_1819955,
title = {Technical Report: Integrated Web User Interface for Multi-Scale Chemical Physics Simulations (DE-SC0011297)},
author = {Epifanovsky, Evgeny and Gilbert, Andrew and Pan, Xiaoliang and Shao, Yihan and Woodcock, Henry Lee},
abstractNote = {In the last couple of decades, simulation and modeling methodologies have advanced considerably in academic laboratories, but wide availability of these new capabilities has lagged significantly, especially in the commercial sector. In large part, this is due to the absence of a general platform for intuitively preparing, executing, managing, and analyzing Chemical-Physics based simulations. In order to meet this challenge and to facilitate the deployment of new state-ofthe- art computational methods, we have been developing a user-friendly, Web-based platform for accessing a wide variety of computational Chemistry/Physics software packages in this SBIR project. The Web interface developed in this project support a multitude of molecular and macromolecular simulation packages and facilitate molecular/biomolecular simulations on local, remote, and cloud resources. Through our effort, we have created a user-friendly, highly extensible, package and platform independent Web-interface that promotes multiscale simulations, new methodologies, data sharing, and collaboration.},
doi = {},
url = {https://www.osti.gov/biblio/1819955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2021},
month = {9}
}