23 Publications
2017
Enthalpy of Formation of N2H4 (Hydrazine) Revisited.
Feller, David F⋅Bross, David and Ruscic, Branko
The journal of physical chemistry. A, July 20, 2017. | Journal Article
 
Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules.
Feller, David
The Journal of chemical physics, vol. 147, (no. 3), pp. 034103, July 21, 2017. | Journal Article
2016
Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules
Feller, David
The Journal of Chemical Physics, vol. 144, (no. 1), Jan 7, 2016. | Journal Article
2015
Statistical Electronic Structure Calibration Study of the CCSD(T*)-F12b Method for Atomization Energies.
Feller, David
The journal of physical chemistry. A, vol. 119, (no. 28), pp. 7375-7387, July 16, 2015. | Journal Article
2014
A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques.
Feller, David⋅Peterson, Kirk A and Davidson, Ernest R
The Journal of chemical physics, vol. 141, (no. 10), pp. 104302, September 14, 2014. | Journal Article
2013
An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.
Feller, David and Peterson, Kirk A
The Journal of chemical physics, vol. 139, (no. 8), pp. 084110, 2013/Aug/28. | Journal Article
 
Anharmonic zero point vibrational energies: tipping the scales in accurate thermochemistry calculations?
Pfeiffer, Florian⋅Rauhut, Guntram⋅Feller, David and Peterson, Kirk A
The Journal of chemical physics, vol. 138, (no. 4), pp. 044311, 2013/Jan/28. | Journal Article
2012
Heats of formation of MHxCly (M = Si, P, As, Sb) compounds and main group fluorides from high level electronic structure calculations.
Vasiliu, Monica⋅Grant, Daniel J⋅Feller, David and Dixon, David A
The journal of physical chemistry. A, vol. 116, (no. 14), pp. 3717-3727, April 12, 2012. | Journal Article
 
High-level ab initio enthalpies of formation of 2,5-dimethylfuran, 2-methylfuran, and furan.
Feller, David and Simmie, John M
The journal of physical chemistry. A, vol. 116, (no. 47), pp. 11768-75, 2012/Nov/29. | Journal Article
2011
Ab initio coupled cluster determination of the heats of formation of C2H2F2, C2F2, and C2F4.
Feller, David⋅Peterson, Kirk A and Dixon, David A
The journal of physical chemistry. A, vol. 115, (no. 8), pp. 1440-51, 2011/Mar/3. | Journal Article
 
Correction to "ab initio coupled cluster determination of the heats of formation of c(2)h(2)f(2), c(2)f(2), and c(2)f(4)".
Feller, David⋅Peterson, Kirk A and Dixon, David A
The journal of physical chemistry. A, vol. 115, (no. 14), pp. 3182, 2011/Apr/14. | Journal Article
 
On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies.
Feller, David⋅Peterson, Kirk A and Hill, J G
The Journal of chemical physics, vol. 135, (no. 4), pp. 044102, 2011/Jul/28. | Journal Article
 
Thermodynamic properties of arsenic compounds and the heat of formation of the As atom from high level electronic structure calculations.
Feller, David⋅Vasiliu, Monica⋅Grant, Daniel J and Dixon, David A
The journal of physical chemistry. A, vol. 115, (no. 51), pp. 14667-76, 2011/Dec/29. | Journal Article
2010
Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons.
Feller, David⋅Peterson, Kirk A and Hill, J G
The Journal of chemical physics, vol. 133, (no. 18), pp. 184102, 2010/Nov/14. | Journal Article
 
Refined theoretical estimates of the atomization energies and molecular structures of selected small oxygen fluorides.
Feller, David⋅Peterson, Kirk A and Dixon, David A
The journal of physical chemistry. A, vol. 114, (no. 1), pp. 613-23, 2010/Jan/14. | Journal Article
 
Structures and heats of formation of simple alkali metal compounds: hydrides, chlorides, fluorides, hydroxides, and oxides for Li, Na, and K.
Vasiliu, Monica⋅Li, Shenggang⋅Peterson, Kirk A⋅Feller, David⋅Gole, James L and Dixon, David A
The journal of physical chemistry. A, vol. 114, (no. 12), pp. 4272-81, 2010/Apr/1. | Journal Article
 
Structures and heats of formation of simple alkaline earth metal compounds: fluorides, chlorides, oxides, and hydroxides for Be, Mg, and Ca.
Vasiliu, Monica⋅Feller, David⋅Gole, James L and Dixon, David A
The journal of physical chemistry. A, vol. 114, (no. 34), pp. 9349-58, 2010/Sep/2. | Journal Article
2009
High level ab initio energies and structures for the rotamers of 1,3-butadiene.
Feller, David and Craig, Norman C
The journal of physical chemistry. A, pp. 1601-7, 2009/Feb/26. | Journal Article
 
High level coupled cluster determination of the structure, frequencies, and heat of formation of water.
Feller, David and Peterson, Kirk A
The Journal of chemical physics, vol. 131, (no. 15), pp. 154306, 2009/Oct/21. | Journal Article
2008
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures.
Feller, David⋅Peterson, Kirk A and Dixon, David A
The Journal of chemical physics, vol. 129, (no. 20), pp. 204105, 2008/Nov/28. | Journal Article
 
The CCSD(T) complete basis set limit for Ne revisited.
Barnes, Ericka C⋅Petersson, George A⋅Feller, David and Peterson, Kirk A
The Journal of chemical physics, vol. 129, (no. 19), pp. 194115, 2008/Nov/21. | Journal Article
2007
Probing the limits of accuracy in electronic structure calculations: is theory capable of results uniformly better than "chemical accuracy"?
Feller, David and Peterson, Kirk A
The Journal of chemical physics, vol. 126, (no. 11), pp. 114105, 2007/Mar/21. | Journal Article
2006
Sources of error in electronic structure calculations on small chemical systems.
Feller, David⋅Peterson, Kirk A and Crawford, Daniel
The Journal of chemical physics, vol. 124, (no. 5), pp. 054107, 2006/Feb/7. | Journal Article