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Chemistry Standard Reference Data Portal

Programs and Projects
NIST Standard Reference Simulation Website

The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of … more

Affect of Partial Charge Calculation Method on Adsorption Thermodynamics

In classical molecular simulations, electrostatic contributions to the potential energy are typically accounted for by assigning partial charges … more

Molecular spectroscopy

The molecular spectroscopy sub-group carries out vibrational and rotational spectroscopic analyses on experimental data obtained primarily in the … more

Crystallographic Databases

Components and devices used in a broad spectrum of technology sectors such as health care, communications, energy and electronics are manufactured … more

Gas properties for flow metering

Flow meters that rely on measuring the pressure drop across a laminar flow element can be accurately calibrated using a benign surrogate gas (such … more

Tandem Mass Spectral Library

The National Institute of Standards and Technology is responsible for an evaluated, tandem mass spectral library as an extension of the … more

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