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Title: 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}
}

Technical Report:
This technical report may be released as soon as March 15, 2026
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that may hold this item. Keep in mind that many technical reports are not cataloged in WorldCat.

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