| * |
|
Computational Chemistry Group
|
Welcome
The Computational Chemistry Group develops, validates and applies computational chemistry methods for estimating and predicting the chemical and physical properties of molecules; evaluates new theories, models, estimation methods, and computational techniques for the study of physical-chemical properties of molecules, including thermochemistry, kinetics, reaction mechanisms as well as electrical, magnetic and optical properties of materials; compiles and disseminates comparisons of computational predictions with experimental measurements to provide a framework upon which to establish the accuracy and precision of computational methods; and develops resources to provide guidance to researchers in industry, academia and national laboratories in the use of computational chemistry methods. Programs/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 systems and from various simulation techniques. The … 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 … 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 … 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, … Peptide Ion Fragmentation— Proteomics is an emerging technology that promises instant diagnoses of disease based upon characteristic molecular "markers." The primary analytical tool is tandem mass spectrometry. … 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 ageing … 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 … 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 … |
Products and ServicesNIST Chemistry WebbookNIST Computational Chemistry Comparison and Benchmark DatabaseNIST Chemical Kinetics Database (gas phase)Fluid Properties Simulation ChallengeProgram for Computing Ideal-Gas Thermodynamic FunctionsPC/Windows program for computing vibrational levels for non-harmonic potentialsInternational Comparative Study on Applying Molecular and Materials ModelingPolymer Mass Spectrometry MALDI Recipes
Contact
Dr. William E. Wallace III (Group Leader) |