186 Publications (Page 1 of 8)
2019
Enthalpy of Formation of C 2 H 2 O 4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach
Feller, D.⋅Bross, D.H. and Ruscic, B.
Journal of Physical Chemistry A, vol. 123, pp. 3481-3496. | Journal Article
2018
A theoretical study of the adiabatic and vertical ionization potentials of water.
Feller, David and Davidson, Ernest R
The Journal of chemical physics, vol. 148, (no. 23), pp. 234308, June 21, 2018. | Journal Article
 
Density Functional Theory and the Basis Set Truncation Problem with Correlation Consistent Basis Sets: Elephant in the Room or Mouse in the Closet?
Feller, D. and Dixon, D.A.
Journal of Physical Chemistry A, vol. 122, pp. 2598-2603. | Journal Article
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
 
The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller?Peterson?Dixon Composite Method
Feller, D.⋅Peterson, K.A. and Dixon, D.A.
(pp. 47-78)
2015
Erratum: Improved accuracy benchmarks of small molecules using correlation consistent basis sets [Theor Chem Acc, (133), (2014), 1407, DOI 10.1007/s00214-013-1407-z]
Feller, D.⋅Peterson, K.A. and Ruscic, B.
Theoretical Chemistry Accounts, vol. 134, pp. 1. | Journal Article
 
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
Active thermochemical tables: Dissociation energies of several homonuclear first-row diatomics and related thermochemical values
Ruscic, B.⋅Feller, D. and Peterson, K.A.
Theoretical Chemistry Accounts, vol. 133, pp. 1-12. | Journal Article
 
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
 
Erratum: Heats of Formation of MHxCly (M = Si, P, As, Sb) Compounds and Main Group Fluorides from High Level Electronic Structure Calculations (Journal of Physical Chemistry A (2012) 116 (3717-3727) DOI: 10.1021/jp2119229)
Vasiliu, M.⋅Grant, D.J.⋅Feller, D. and Dixon, D.A.
Journal of Physical Chemistry A, vol. 118, pp. 5571. | Journal Article
 
Improved accuracy benchmarks of small molecules using correlation consistent basis sets
Feller, D.⋅Peterson, K.A. and Ruscic, B.
Theoretical Chemistry Accounts, vol. 133, pp. 1-16. | 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
 
Benchmarks of improved complete basis set extrapolation schemes designed for standard CCSD(T) atomization energies
Feller, D.
Journal of Chemical Physics, vol. 138. | Journal Article
2012
A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table
Dixon, D.A.⋅Feller, D. and Peterson, K.A.
(pp. 1-28)
 
Chemical accuracy in ab initio thermochemistry and spectroscopy: Current strategies and future challenges
Peterson, K.A.⋅Feller, D. and Dixon, D.A.
Theoretical Chemistry Accounts, vol. 131. | Journal Article
 
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies
Feller, D.⋅Peterson, K.A. and Dixon, D.A.
Molecular Physics, vol. 110, pp. 2381-2399. | Journal Article
 
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 equilibrium structures of cis- and trans-1,2-difluoroethylene and 1,1-difluoroethylene.
Feller, David⋅Craig, Norm⋅Groner, Peter and McKean, Donald C
The journal of physical chemistry. A, vol. 115, (no. 1), pp. 94-8, 2011/Jan/13. | Journal Article
 
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
 
Erratum: Ab initio coupled cluster determination of the heats of formation of C2H2F2, C2F2, and C2F4 (The Journal of Physical Chemistry A (2011) 115 (1440-1451) DOI:10.1021/jp111644h)
Feller, D.⋅Peterson, K.A. and Dixon, D.A.
Journal of Physical Chemistry A, vol. 115, pp. 3182. | Journal Article