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ELORET researchers have worked and published widely in the field of Computational Chemistry, in direct support of several NASA programs. Expertise and help are available in the following subject areas:

Ab initio Electronic Structure Calculations

• atomic and molecular properties
• intermolecular forces
• potential energy surfaces
• relativistic effects
• thermochemistry

Reaction Dynamics and Properties

• unimolecular, bimolecular, and photo-dissociation reaction dynamics
• thermal and state-to-state reaction properties
• reaction rate coefficients
• cross sections
• temperature and pressure dependence
• multi-surface reaction dynamics
• equilibrium/non-equilibrium thermodynamic property prediction and calculation

Spectroscopy

• absorption and emission spectra
• ultrashort pulses and coherence effects
• quartic force fields
• perturbation theory and variational methods

Methodology

• ab initio electronic structure (SCF, MPn, MCSCF, Cl, MRCl, CCSD(T), DFT)
• time-dependent and time-independent quantum mechanics
• semiclassical ((V)-RRKM, (V)-TST) and classical methods (molecular dynamics/mechanics, Monte Carlos . . .)

Applications

• chemical vapor deposition (CVD)
• gas/surface interactions
• heavy element chemistry
• transport properties of gases
• combustion
• atmospheric chemistry
• astrophysical/interstellar chemistry