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Thermochemical properties

News and Updates

Projects and Programs

NCNR DAC and CCUS efforts

Overview Capture of carbon dioxide from the air (direct air capture; DAC) combined with energy efficiency and carbon capture, utilization and storage (CCUS)

Solvation Free Energies

Measuring and maintaining water quality is increasingly becoming a significant global issue. As new chemicals are introduced into the water supply, development



Robert D. Chirico, Eugene Paulechka, Vladimir Diky, Ala Bazyleva

MOFX-DB: An online database of computational adsorption data for nanoporous materials

N. S. Bobbitt, Kaihang Shi, Benjamin J. Bucior, Haoyuan Chen, Nathaniel Tracy-Amoroso, Zhao Li, Yangzesheng Sun, Julia Merlin, Joern Ilja Siepmann, Daniel Siderius, Randall Q. Snurr
Machine learning and data mining coupled with molecular modeling have become powerful tools for materials discovery. Metal-organic frameworks (MOFs) are a rich

Report Experimental Data Effectively

John O'Connell, Vladimir Diky, Ala Bazyleva
Research, design, and simulation require reliable and accurate data. Use these principles and best practices for reporting experimental results.

Tools and Instruments

Nanocalorimeter Measurement System

This Nanocalorimeter Measurement System is used for nanocalorimetry measurements at fast heating rates (100 °C/s to 100,000 °C/s) and measurements of samples