Theory, modeling, and simulation annual report, 1992

Technical Report · Sat May 01 00:00:00 EDT 1993

DOI:https://doi.org/10.2172/10163762· OSTI ID:10163762

This report briefly discusses research on the following topics: development of electronic structure methods; modeling molecular processes in clusters; modeling molecular processes in solution; modeling molecular processes in separations chemistry; modeling interfacial molecular processes; modeling molecular processes in the atmosphere; methods for periodic calculations on solids; chemistry and physics of minerals; graphical user interfaces for computational chemistry codes; visualization and analysis of molecular simulations; integrated computational chemistry environment; and benchmark computations.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 10163762
• Report Number(s): PNL-8642; ON: DE93015607
• Resource Relation: Other Information: PBD: May 1993
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
MOLECULES
COMPUTERIZED SIMULATION
PROGRESS REPORT
MATHEMATICAL MODELS
ELECTRONIC STRUCTURE
SOLID CLUSTERS
SOLUTIONS
SOLIDS
ZEOLITES
ARRAY PROCESSORS
PARALLEL PROCESSING
COMPUTER GRAPHICS
BENCHMARKS
664000
665000
400201
990200
ATOMIC AND MOLECULAR PHYSICS
PHYSICS OF CONDENSED MATTER
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
MATHEMATICS AND COMPUTERS