From discovery to data: What must happen for molecular simulation to become a mainstream chemical engineering tool

AIChE Journal

Volumn 55, Issue 6, 2009, Pages 1304-1310

  Maginn, Edward J ^a  

^a University of Notre Dame   (United States)

Author keywords

Computational chemistry; Molecular dynamics; Molecular modeling; Molecular simulation; Monte Carlo

Indexed keywords

ACADEMIC COMMUNITY; BIOLOGICAL COMMUNITY; CHEMICAL ENGINEERS; COMPUTATIONAL CHEMISTRY; COMPUTATIONAL TOOLS; COMPUTING POWER; DATA-DRIVEN; DISPARATE METHODS; ENGINEERING COMMUNITY; ENGINEERING MODELS; ENGINEERING PROBLEMS; EXPERT USERS; FREE SOFTWARE; INFORMATION TECHNOLOGY TOOLS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATION; MOLECULAR SIMULATIONS; MONTE CARLO; OPEN SOURCES; QUANTUM-CHEMICAL SIMULATIONS; USER COMMUNITIES; WEB-BASED APPLICATIONS;

CHEMICAL ENGINEERING; COMPUTER SOFTWARE; MODELS; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULAR STRUCTURE; MONTE CARLO METHODS; RESEARCH;

DYNAMICS;

EID: 67649921178     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.11932     Document Type: Article

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