Theoretical chemistry & modeling

News and Updates

A man in brown camouflage clothing, including baseball cap, gloves and ear protection, uses a long pole to clean the inside of an HVAC unit outside a military tent.

NIST Study Identifies Chemical Blends as Possible Alternative Refrigerants

May 29, 2019

More than a dozen chemical blends could serve as alternative refrigerants that won’t heat the atmosphere as much as today’s refrigerants do, or catch fire

Horizontal blue mesh shaped like chicken wire featuring a regular pattern of some bigger holes. White balls are scattered around and some are going through the big holes.

NIST Simulations Suggest Graphene Can Stretch to Be a Tunable Ion Filter

November 26, 2018

Researchers at the National Institute of Standards and Technology (NIST) have conducted simulations suggesting that graphene, in addition to its many other

NIST Researchers Simulate Simple Logic for Nanofluidic Computing

June 29, 2018

Invigorating the idea of computers based on fluids instead of silicon, researchers at the National Institute of Standards and Technology (NIST) have shown how

Projects and Programs

NCNR DAC and CCUS efforts

Ongoing

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

Measuring Intermolecular Interactions with Electro-Acoustic Spectroscopy

Ongoing

NIST’s Material Measurement Laboratory and Communications Technology Laboratory are developing a new spectroscopy for intermolecular interactions. The team is

Far-infrared Spectroscopy of Biomolecules (Archived)

Completed

Far-infrared (or terahertz/THz, ca. 25 to 300 micron wavelength) femtosecond pulsed laser and Fourier-transform infrared methods are employed to measure

ATOMIC ARRANGEMENTS AND STRUCTURE-PROPERTY RELATIONSHIPS

Ongoing

Provide reference materials and data, analysis and structure modeling protocols for the determination and prediction of atomic arrangements to enable innovation

Publications

PrepareForLeap: An automated tool for fast PDB-to-parameter generation

March 23, 2022

Author(s)

Daniel R. Roe, Christina Bergonzo

Setting up molecular dynamics simulations from experimentally determined structures is often complicated by a variety of factors, particularly the inclusion of

A computational study of the interaction of oxygenates with the surface of rutile TiO2(110). Structural and electronic trends

February 8, 2022

Author(s)

Christoph Rohmann, Hicham Idriss

A variety of OH containing molecules in their different modes of adsorption onto the rutile TiO2(110) are studied by means of density functional theory. A

Thermodynamically stable colloidal solids: interfacial thermodynamics from the particle size distribution

February 3, 2022

Author(s)

Andrew Nelson, Lawrence Henry Friedman

True thermodynamic stability of a solid colloidal dispersion is generally unexpected, so much so that a thorough experimental validation of proposed stable

Structure–Dilute Solution Property Relationships of Comblike Macromolecules in a Good Solvent

January 19, 2022

Author(s)

Robert Ivancic, Sara Orski, Debra Audus

The structural characterization of branched polymers still poses experimental challenges despite their technological potential. This lack of clarity is