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Chemical Informatics Research Group

Welcome

The Chemical Informatics Research Group develops and applies theory and simulation at various length and time scales to calculate a wide variety of chemical and physical properties of gas, liquid, and solid molecular systems. The Group establishes the accuracy of computational methods by compiling comparisons to measured values. It develops new algorithms for chemical informatics, data analysis, and molecular simulation, as well as new standards for the management, validation, and dissemination of computational and experimental data. The Group’s efforts are performed in support of measurement science in areas such as chemical manufacturing, environment and climate, energy, biomedical and health, and advanced materials.


Chemical Informatics Research Group
Programs/Projects

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 to some or all atoms in the system. Partial charges …

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 systems and from various simulation techniques. The …

Density Functional Tight Binding Methods—Density Functional Tight Binding (DFTB) methods have been shown to be capable of producing reliable molecular structures and energetics at a significantly reduced computational cost. The …

Prediction of Global Warming Potential—The global warming potential (GWP) of a number of compounds used by U.S. industry is not known or poorly known. Working with the EPA, a set of nearly 1,200 compounds that are known or reasonable …

Reactivity of Nanoparticle Catalysts—Transition metal nanoparticle catalysts show great promise as the key enabling breakthrough for the realization of efficient and economical fuel cells. These, in turn, will provide a sustainable …

Thermodynamics of ATP in Solution—Quantum chemical calculations have proven to be a reliable tool for the prediction of thermodynamics quantities, particularly for smaller organic species. Computations of the thermodynamics of …

Theoretical Mass Spectrometry—Mass spectrometry is an important technique in analytical chemistry, essential in areas including drug development, criminal and agricultural forensics, detection of explosives, and verification of …

Virtual Measurements—Compared with conventional, physical measurements, the cost of computational modeling continues to drop. This has driven many industries to incorporate computational predictions in their R&D …

Validation of Density Functional Theory for Materials—Density functional theory (DFT) is the workhorse of modern quantum mechanics calculations of molecular and periodic structures. Countless studies have demonstrated the accuracy and applicability of …

A Fundamental Study of the Conformational Phase Behavior of Chain Molecules at Interfaces—Chain molecules tethered or adsorbed to solid surfaces are at the heart of a wide range of technologies. Examples include colloidal particle stabilization, chromatographic materials, and drug …

Explosives Decomposition Chemistry —High-energy materials are commonly used as military explosives and as advanced propellants. The detailed chemical reactions responsible for detonation, deflagration, combustion, and slow aging are …

Solvation Thermodynamics—Using data from REFPROP 8.0, thermodynamic quantities for the self-solvation of 76 pure fluids were computed. These quantities are valuable for comparison to similar data derived from experiment, …

NIST Chemistry Webbook—The NIST Chemistry WebBook is a site on the Internet (http://webbook.nist.gov/) that provides convenient access to a variety of physical and chemical property data on well defined chemical species …

Understanding Protein Solution Phase Behavior via Coarse-Grained Modeling—Much of our knowledge of protein folding comes from experiments on polypeptides in dilute solutions or from theoretical models of isolated proteins. However, neither biological cells nor protein …

Connecting Thermodynamic and Dynamic Properties of Bulk and Confined Fluids—It is well known that the physical properties of a fluid can change profoundly, and often non-trivially, when placed in a confined environment. Only for the simplest of fluids do there exist …