• 1403 Rimrock Ave., Richland, WA 99352
  • (509) 627-1568
David Feller
Adjunct Professor
1403 Rimrock Ave., Richland, WA 99352
Research Interests

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.

Representative Publications

Heats of Formation of MHxCly (M = P, Si, As, Sb) Compounds and Main Group Fluorides from High Level Electronic Structure Calculations, M. Vasiliu, D. J. Grant, D. Feller, and D. A. Dixon, J. Phys. Chem. A 116, 3717 (2012).

Further benchmarks of a composite, convergent, statistically-calibrated coupled cluster approach for thermochemical and spectroscopic studies, D. Feller, K. A. Peterson and D. A. Dixon, Mol. Phys. 110, 2381 (2012).

A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table, D. A. Dixon, D. Feller and K. A. Peterson, Ann. Report Comp. Chem., R. A. Wheeler (ed.), Elsevier,  Vol. 8, (2012).

High-level ab initio Enthalpies of Formation of 2,5-Dimethylfuran, 2-methylfuran and furan, D. Feller and John M. Simmie, J. Phys. Chem. A, 116, 11768 (2012).

Anharmonic zero point vibrational energies: tipping the scales in accurate thermochemistry calculations?  F. Pfeiffer, G. Rauhut, D. Feller, and K. A. Peterson, J. Chem. Phys. 138, 044311 (2013).

Benchmarks of improved complete basis set extrapolation schemes designed for standard CCSD(T) atomization energies, D. Feller, J. Chem. Phys. 138, 074103 (2013).

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies, D. Feller and K.A. Peterson, J. Chem. Phys. 139, 084110 (2013).

Improved accuracy benchmarks of small molecules using correlation consistent basis sets, D. Feller,

K.A. Peterson and B. Ruscic, Theor. Chem. Acc. 133, 1407 (2013)
Active Thermochemical Tables: Dissociation energies of several homonuclear first‐row diatomics and
related thermochemical values, B. Ruscic, D. Feller and K.A. Peterson, Theor. Chem. Acc. 133, 1415 (2013).
A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster
techniques, D. Feller, K. A. Peterson and E. R. Davidson, J. Chem. Phys. 141, 104302 (2014).