186 Publications (Page 2 of 8)
2011
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
 
Infrared spectra of CF(2)=CHD and CF(2)=CD(2): scaled quantum-chemical force fields and an equilibrium structure for 1,1-difluoroethylene.
McKean, Donald C⋅Law, Mark M⋅Groner, Peter⋅Conrad, Andrew R⋅Tubergen, Michael J⋅Feller, David⋅Moore, Michael C and Craig, Norm
The journal of physical chemistry. A, vol. 114, (no. 34), pp. 9309-18, 2010/Sep/2. | 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
Heats of formation of the H1,2OmSn (m, n = 0-3) molecules from electronic structure calculations.
Grant, Daniel J⋅Dixon, David A⋅Francisco, Joseph S⋅Feller, David and Peterson, Kirk A
The journal of physical chemistry. A, vol. 113, (no. 42), pp. 11343-53, 2009/Oct/22. | Journal Article
 
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
Ab initio structures for 90?-twisted s-trans-1,3-butadiene and cyclooctatetraene: The naked sp2-sp2 bond
Feller, D.⋅Craig, N.C. and Matlin, A.R.
Journal of Physical Chemistry A, vol. 112, pp. 2131-2133. | Journal Article
 
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
Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions
Feller, D. and Davidson, E.R.
(pp. 1-43)
 
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
 
Vibrational spectroscopy of 1,1-difluorocyclopropane-d0, -d 2, and -d4: The equilibrium structure of difluorocyclopropane
Craig, N.C.⋅Feller, D.⋅Groner, P.⋅Hsin, H.Y.⋅McKean, D.C. and Nemchick, D.J.
Journal of Physical Chemistry A, vol. 111, pp. 2498-2506. | Journal Article
2006
Comment on ’Pople versus Dunning basis sets for group IA metal hydrides and some other second row hydrides: The case against a De Facto standard’ by R.A. Klein and M.A. Zottola [Chem. Phys. Lett. 419 (2006) 254-258]
Feller, D. and Peterson, K.A.
Chemical Physics Letters, vol. 430, pp. 459-463. | Journal Article
 
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
2004
Enthalpies of formation of gas-phase N3, N3-, N5+, and N5- from Ab initio molecular orbital theory, stability predictions for N5(+)N3(-) and N5(+)N5(-), and experimental evidence for the instability of N5(+)N3(-).
Dixon, David A⋅Feller, David⋅Christe, Karl O⋅Wilson, William W⋅Vij, Ashwani⋅Vij, Vandana⋅Jenkins, H D⋅Olson, Ryan M and Gordon, Mark S
Journal of the American Chemical Society, vol. 126, (no. 3), pp. 834-43, 2004/Jan/28. | Journal Article
2003
Accurate ab initio study of the energetics of phosphorus nitride: Heat of formation, ionization potential, and electron affinity
Kemeny, A.E.⋅Francisco, J.S.⋅Dixon, D.A. and Feller, D.
Journal of Chemical Physics, vol. 118, pp. 8290-8295. | Journal Article
 
A nonparametrized Ab initio determination of the heat of formation of hydroxylamine, NH2OH
Feller, D. and Dixon, D.A.
Journal of Physical Chemistry A, vol. 107, pp. 10419-10427. | Journal Article
 
Collision-induced dissociation and theoretical studies of Ag +(methanol) n, n = 1 - 4
Koizumi, H.⋅Larsen, M.⋅Armentrout, P.B. and Feller, D.
Journal of Physical Chemistry A, vol. 107, pp. 2829-2838. | Journal Article
 
Coupled Cluster Theory and Multireference Configuration Interaction Study of FO, F2O, FO2, and FOOF
Feller, D. and Dixon, D.A.
Journal of Physical Chemistry A, vol. 107, pp. 9641-9651. | Journal Article
 
Coupled cluster theory determination of the heats of formation of combustion-related compounds: CO, HCO, CO2, HCO2, HOCO, HC(O)OH, and HC(O)OOH
Feller, D.⋅Dixon, D.A. and Francisco, J.S.
Journal of Physical Chemistry A, vol. 107, pp. 1604-1617. | Journal Article
 
Molecular structure, vibrational frequencies, and energetics of the HCO, HOCO, and HCO2 anions
Dixon, D.A.⋅Feller, D. and Francisco, J.S.
Journal of Physical Chemistry A, vol. 107, pp. 186-190. | Journal Article