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Material Measurement Laboratory / Chemical Sciences Division

Chemical Informatics Group

Projects/Programs

Keyword

Topic Area

Validation of Density Functional Theory for Materials

Completed

Density functional theory (DFT) is the workhorse of modern quantum mechanics calculations of molecular and periodic structures. Countless studies have

Figure with data points and lines, with the x axis labeled “unreliability” and the y axis labeled “error”.

Virtual Measurements

Ongoing

Compared with conventional, physical measurements, the cost of computational modeling continues to drop. This has driven many industries to incorporate

Advanced communications
-Open Radio Access Network (Open-RAN)
-Quantum communications
-Spectrum sharing
-Wireless (RF)
Bioscience
-Bioinformatics
-Biomanufacturing
-Biomaterials
-Cell biology
-Engineering / synthetic biology
-Genomics
-Glycomics
-Metabolomics
-Microbial measurements
-Proteomics
Buildings and Construction
-Building codes and standards
-Building control systems
-Building damage and repair
-Building economics
-Building materials
-Energy efficiency
-Heating, ventilation and air conditioning equipment
-Indoor air quality
-Structural engineering
-Thermal comfort
Chemistry
-Analytical chemistry
-Chemical engineering and processing
-Chemical thermodynamics and chemical properties
-Molecular characterization
-Theoretical chemistry and modeling
-Thermochemical properties
Electronics
-Electromagnetics
-Flexible electronics
-Magnetoelectronics
-Optoelectronics
-Organic electronics
-Semiconductors
-Sensors
-Superconducting electronics
Energy
-Alternative energy
-Conventional energy
-Electric power / smart grid
-Fuels
Environment
-Air / water / soil quality
-Climate
-Environmental health
-Greenhouse gas measurements
-Marine science
-Sustainability
Fire
-Emergency building evacuation
-Fire detection
-Fire dynamics and science
-Fire fighting
-Fire modeling
-Fire risk reduction
-Materials flammability
-Structural fire resistance
-Wildland urban interface fire
Forensic Science
-Digital evidence
-Drugs and toxicology
-Firearms and toolmarks
-Forensic biometrics
-Forensic genetics
-Trace evidence
Health
-Biopharmaceuticals
-Clinical diagnostics
-Dentistry
-Food and nutrition
-Medical imaging
-Precision medicine
-Regenerative medicine and advanced therapy
Information technology
-Artificial intelligence
--AI measurement and evaluation
--Applied AI
--Fundamental AI
--Hardware for AI
--Machine learning
--Trustworthy and responsible AI
-Biometrics
-Cloud computing and virtualization
-Complex systems
-Computational science
-Conformance testing
-Cyber-physical systems
--Smart cities
-Cybersecurity
--Cryptography
--Cybersecurity education and workforce development
--Cybersecurity measurement
--Identity and access management
--Privacy engineering
--Risk management
--Securing emerging technologies
--Trustworthy networks
--Trustworthy platforms
-Data and informatics
--Human language technology
--Information retrieval
--Natural language processing
-Federal information processing standards (FIPS)
-Health IT
-Internet of Things (IoT)
-Interoperability testing
-Location based services
-Mobile
-Networking
--Mobile and wireless networking
--Network management and monitoring
--Network modeling and analysis
--Network security and robustness
--Network test and measurement
--Next generation networks
--Protocol design and standardization
--Software defined and virtual networks
-Privacy
-Software research
--Software testing
-Usability and human factors
--Accessibility
-Video analytics
-Virtual / augmented reality
-Visualization research
-Voting systems
Infrastructure
Manufacturing
-Additive manufacturing
-Factory communications
-Factory operations planning and control
-Interoperability in manufacturing
-Machining
-Manufacturing economics
-Manufacturing systems design and analysis
-Monitoring, diagnostics and prognostics
-Process improvement
-Process measurement and control
-Product data
-Quality assurance
-Robotics in manufacturing
--Agility and adaptability
--Collaborative robots
--Dexterous grasping
--Manipulation
--Mobility and industrial autonomous vehicles
--Navigation / actuation / control
--Sensing and perception
-Supply chain
-Sustainable manufacturing
-Systems engineering
-Systems integration
-Technology commercialization
Materials
-Ceramics
-Composites
-Concrete / cement
-Materials characterization
--Composition and structure
--Mechanical properties
--Thermal properties
-Metals
-Modeling and computational material science
-Polymers
-Superconductors
Mathematics and statistics
-Experiment design
-Image and signal processing
-Modeling and simulation research
-Numerical methods and software
-Statistical analysis
-Uncertainty quantification
Metrology
-Amount of substance
-Dimensional metrology
-Electrical / electromagnetic metrology
-Flow metrology and rheology
-Force metrology
-Humidity metrology
-Ionizing radiation metrology
-Mass metrology
-Metric
-Optical / photometry / laser metrology
-Pressure and vacuum metrology
-Thermometry metrology
-Time and frequency metrology
-Weights and measures
Nanotechnology
-Nanobiotechnology
-Nanochemistry
-Nanoelectronics
-Nanofabrication / manufacturing
--Lithography
--Self-assembly
-Nanofluidics
-Nanomagnetics
-Nanomaterials
-Nanomechanics
-Nanometrology
-Nanophotonics
-Nanophysics
-Nanoplasmonics
Neutron research
Performance excellence
-Assessment tools and services
-Baldrige award
-Baldrige examiners
-Baldrige Framework and Criteria
-Best practices
-Leadership development
Physics
-Atomic / molecular / quantum
-Biological physics
-Condensed matter
-Electron physics
-Magnetics
-Nuclear physics
-Optical physics and communications
-Quantum information science
-Radiation
-Spectroscopy
-Thermodynamics
-Time and frequency
Public safety
-Chemical / Biological / Radiological / Nuclear / Explosives (CBRNE)
-First responder preparedness
-Law enforcement
-Public safety communications research
-Response robots
Resilience
-Community resilience
-Disaster and failure studies
-Earthquake risk reduction
-Resilience economics
-Resilient materials
-Windstorm impact reduction
Standards
-Accreditation
-Calibration services
-Conformity assessment
-Documentary standards
-Frameworks
-Reference data
-Reference instruments
-Reference materials
-Standards education
Transportation
-Aerospace
-Automotive