feller
  • 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

Probing the limits of accuracy in electronic structure calculations:  Is theory capable of results uniformly better than “chemical accuracy”?, D. Feller and  K. A. Peterson, J. Chem. Phys. 126, 114105 (2007). Vibrational Spectroscopy of 1,1-Difluorocyclopropane (DFCP)-d­0, -d2, and -d4; the Equilibrium Structure of DFCP. N. C. Craig, D. Feller, P. Groner, H. Y. Hsin,  D. C. McKean and D. J. Nemchick, J. Phys. Chem. A. 111, 2498 (2007). Ab Initio Structures for 90°-Twisted s-trans-1,3-Butadiene and Cyclooctatetraene: the Naked sp2-sp2 Bond, D. Feller, N. C. Craig and A. R. Matlin, J. Phys. Chem. A 112, 2131 (2008). The CCSD(T) complete basis set limit for Ne revisited, E. C. Barnes, G. A. Petersson, D. Feller and K. A. Peterson, J. Chem. Phys. 129, 194115 (2008). A survey of the factors contributing to accurate theoretical predictions of atomization energies and molecular structures, D. Feller, K. A. Peterson and D. A. Dixon, J. Chem. Phys. 129, 204105 (2008). High Level Ab Initio Energies and Structures for the Rotamers of 1,3-Butadiene, D. Feller and N. C. Craig, J. Phys. Chem. A 113, 1601 (2009). High Level Coupled Cluster and Full Configuration Interaction Estimates of the Structure, Frequencies and Heat of Formation of Water, D. Feller and K. A. Peterson, J. Chem. Phys. 131, 154306 (2009). Heats of Formation of the H1,2OmSn (m, n = 0 – 3) Systems from Electronic Structure Calculations, D. J. Grant, D. A. Dixon, J. S. Francisco, D. Feller and K. A. Peterson, J. Phys. Chem. A. 113, 11343 (2009). Refined theoretical estimates of the atomization energies and molecular structures of selected small oxygen fluorides, D. Feller, K. A. Peterson and D. A. Dixon, J. Phys. Chem. A. 114, 613 (2010). Structures and Heats of Formation of Simple Alkali Metal Compounds: Hydrides, Chlorides, Fluorides, Hydroxides and Oxides for Li, Na and K, Monica Vasiliu, Shenggang Li, Kirk A. Peterson, David Feller, James L. Gole, and David A. Dixon, J. Phys. Chem. A 114, 4272 (2010). Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons, D. Feller, K. A. Peterson and J. Grant Hill, J. Chem. Phys. 133, 184102 (2010). Infrared Spectra of CF2=CHD and CF2=CD2; Scaled Quantum-Chemical Force Fields and Equilibrium Structures for 1,1-Difluoroethylene, D. C. McKean, M. M. Law, P. Groner, A. R. Conrad, M. J. Tubergen, D. Feller, M. C. Moore and N. C. Craig, J. Phys. Chem. A 114, 9309 (2010). Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds: Fluorides, Chlorides, Oxides, and Hydroxides for Be, Mg, and Ca, M. Vasiliu,  D. Feller, J. L. Gole and D. A. Dixon, J. Phys. Chem. A 114, 9349 (2010). Ab Initio Coupled Cluster Determination of the Equilibrium Structures of 1,1- and 1,2-Difluoroethylene, D. Feller and N. C. Craig, P. Groner and D. C. McKean, J. Phys. Chem. A 115, 94 (2011). Ab Initio Coupled Cluster Determination of the Heats of Formation of C2H2F2, C2F2 and C2F4, D. Feller, K. A. Peterson and D. A. Dixon, J. Phys. Chem. A 115, 1440  (2011) Corrections to “Ab Initio Coupled Cluster Determination of the Heats of Formation of C2H2F2, C2F2 and C2F4”, D. Feller, K. A. Peterson and D. A. Dixon, J. Phys. Chem. A 115, 3128 (2011). On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies, D. Feller, K. A. Peterson and J. Grant Hill, J. Chem. Phys. 135, 044102 (2011). Thermodynamic Properties of Arsenic Compounds and the Heat of Formation of the As Atom from High Level Electronic Structure Calculations, D. Feller, M. Vasiliu, D. J. Grant and D. A. Dixon, J. Phys. Chem. A. 115, 14667 (2011). Chemical accuracy in ab initio thermochemistry and spectroscopy: Current strategies and future challenges, K. A. Peterson, D. Feller and D. A. Dixon, Theor. Chem. Acc. 131, 1079 (2012). 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. (in press).