My research interests are focused on the development and application of high-accuracy electronic structure techniques in the areas of computational thermochemistry and spectroscopy, as well as the characterization of cation/ligand complexes. The goal is to be able to predict most experimental observables with as much accuracy as is required to solve chemically significant problems.
Contact: 1403 Rimrock Ave., Richland, WA 99352
Correction to “Heats of Formation of MHxCly (M = Si, P, As, Sb) Compounds and Main Group Fluorides from High Level Electronic Structure Calculations (J. Phys. Chem. A, 2012, 116, 3717-3727)”, M. Vasiliu, D. J. Grant, D. Feller, and D. A. Dixon, J. Phys. Chem. 118, 5571 (2014).
A Statistical Electronic Structure Calibration Study of the CCSD(T*)-F12b Method for Atomization Energies, D. Feller, J. Phys. Chem. A 119, 7375 (2015).
Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets, D. Feller, K. A. Peterson and B. Ruscic, Theor. Chem. Acc. 134, 130 (2015).
Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules, D. Feller, J. Chem. Phys. 144, 014105 (2016).
The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller-Peterson-Dixon Composite Method, D. Feller, K. A. Peterson and D. A. Dixon, Ann. Reports Comp. Chem. 12, 1- 32 (2016).
Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules, D. Feller, J. Chem. Phys. 147, 034103 (2017).
Enthalpy of Formation of N2H4 (Hydrazine) Revisited, D. Feller, B. Ruscic and D. H. Bross, J. Phys. Chem. A. (submitted).
Computer-predicted ionization energy of carbon in agreement with experiment to within 1 cm-1, N. Dattani, G. LiManni, D. Feller and J. Koput, Phys. Rev. A (submitted)