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Recent Publications 2015
"The Importance of Orbital Analysis", Rebecca Weber, George Schoendorff, and Angela K. Wilson, Frontiers in Quantum Methods and Applications in Chemistry, Progress in Theoretical Chemical Physics, 29, 3-28 (2015). "Bonding and Phosphorescence Trends in 1-D, 2-D, and 3-D Oligomers and Extended Excimers of Group 12 Metals: Validation of Cooperativity in Both Metallophilic and Excimeric Bonding", John D. Determan, Pankaj Sinha, Angela K. Wilson, and Mohammad Omary, J. Phys. Chem. C, 119, 2015 (2015). "Ground and Excited Electronic State Analysis of PrF2+ and PmF2+", George Schoendorff, Benjamin Chi, Hans Aijeren, and Angela K. Wilson, J. Phys. Chem. A, 119, 1683 (2015). "Cleavage of the β-O-4 Linkage of Lignin Using Group 8 Pincer Complexes: A DFT Study", Cong Liu and Angela K. Wilson, J. Molecular Catalysis A, 399, 33-41 (2015). "Correlation Consistent Gaussian Basis Sets for the Atoms In-Xe", Andrew Mahler and Angela K. Wilson, J. Chem. Phys., 142, 084102 (2015). "Pseudopotential-based correlation consistent Composite Approach (rcp-ccCA) for First- and Second-row Transition Metal Thermochemistry", Sivabalan Manivasagam, Marie L. Laury, and Angela K. Wilson, accepted (7/3/15, cover article). 2014
“Low Valency in the Lanthanides: a Theoretical Study of LnF (Ln=Nd, Lu)”, George Schoendorff and Angela K. Wilson, J. Chem. Phys., DOI: 10.1063/1.4882135 (2014). “MR-ccCA: A Route for Accurate Ground and Excited State Potential Energy Curves and Spectroscopic Properties for Third-Row Molecules”, Christopher South and Angela K. Wilson, Comp. Theor. Chem., DOI: 10.1016/j.comptc.2014.04.013 (2014). "High Potential Perfluorinated Phthalocyanine-Fullerene Dyads: Formation and Photoinduced Electron Transfer Studies”, Sushanta K. Das, Andrew Mahler, Angela K. Wilson, and Francis D’Souza, ChemPhysChem, DOI: 10.1002/cphc.201402118 (2014). “Computational Studies of Xenopus Laevis Inhibitor of kappaB Kinase-Beta”, Michael Jones, Cong Liu, and Angela K. Wilson, J. Chem. Info. Mod., 54, 562 (2014). “Electron Transfer Studies of High Potential Zinc Porphyrin-fullerene Supramolecular Dyads”, Sushana K. Das, Baiyun Song, Andrew Mahler, Vladimir Nesterov, Angela K. Wilson, Osama Ito, and Francis D’Souza, J. Phys. Chem. C, 118, 3994 (2014). “Solv-ccCA: Implicit Solvation and the correlation consistent Composite Approach for the Determination of pKa”, Amanda G. Riojas and Angela K. Wilson, J. Chem. Theor. Comput., 10, 1500 (2014). "Selectivity in ROS-Induced Peptide Backbone Bond Cleavage", Hannah M. Stringfellow, Michael R. Jones, Marcy C. Green, Angela K. Wilson, and Joseph S. Francisco, J. Phys. Chem., 118, 11399 (2014). 2013
“Explicitly Correlated Methods within the ccCA Methodology”, Andrew Mahler and Angela K. Wilson, J. Chem. Theor. Chem., 9, 1402 (2013). “Spectroscopic Properties of Arx-Zn and Arx-Ag+ (x=1,2) van der Waals complexes”, Gbenga A. Oyedepo, Charles Peterson, and Angela K. Wilson, J. Chem. Phys., 138, 104116 (2013). “Bonding Properties of Selenium-Carbon Complexes: Computational Modeling of H3CSEH, H2CSe, HOCSeH, H2CSeO, SeC, and HCSeOH”, John J. Determan and Angela K. Wilson, Comp. Theor. Chem., 1017, 41 (2013). “C-O Bond Cleavage of Dimethyl Ether by Transition Metal Ions: A Systematic Study on Catalytic Properties of Metals and Performance of DFT Functionals”, Cong Liu, Charles Peterson, and Angela K. Wilson, J. Phys. Chem. A, 117, 5140 (2013). “Complete Basis Set Limits of Local Second-Order Møller-Plesset Perturbation Theory”, Kameron R. Jorgensen, Vinay V. Ramasesh, Sonja Hannibal, Nathan J. DeYonker, and Angela K. Wilson, Mol. Phys., 111, 1178-1189 (2013). “Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study”, Michael L. Drummond, Thomas R. Cundari, and Angela K. Wilson, J. Phys. Chem., 117, 14717-14722 (2013). DOI: 10.1021/jp4053538. “Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry”, Marie Laury and Angela K. Wilson, J. Chem. Theor. Comp., 9, 3939-3946 (2013). “A Neoteric Neodymium Model: Electronic Ground and Excited State Analysis of NdF2+”, George Schoendorff, Christopher South, and Angela K. Wilson, J. Phys. Chem. A, 117, 10881-10888 (2013). (cover article) “Periodic Trends in 3d Metal Mediated CO2 Activation”, Cong Liu, Thomas R. Cundari, and Angela K. Wilson, in Applications of Molecular Modeling to Challenges in Clean Energy, Ed. George Fitzgerald, Chap. 5, pg. 67-88, 2013, (ACS Symposium Series, 2013). 2012
"Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes", Wanyi Jiang, Nathan DeYonker, John Determan, and Angela K. Wilson, J. Phys. Chem. A 116, 870 (2012). (cover article) "Multireference Character for 3d Transition Metal-Containing Molecules", Wanyi Jiang, Nathan DeYounker, and Angela K. Wilson, J. Chem. Theor. Comp. 8, 460 (2012). (cover article) "The Importance of Secondary Structure in Determining CO2-Protein Binding Patterns", Michael L. Drummond, Angela K. Wilson, and Thomas R. Cundari, J. Mol. Mod. 18, 2527 (2012). "CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis", Cong Liu, Thomas R. Cundari, and Angela K. Wilson, J. Phys. Chem. C 116, 5681 (2012). "Carbon Dioxide Migration Pathways in Proteins", Michael L. Drummond, Angela K. Wilson, and Thomas R. Cundari, J. Phys. Chem. Lett. 3, 830 (2012). "Enthalpies of Formation for Organosulfur Compounds: Atomization Energy and Hypohomodesmotic Reaction Schemes via Ab Initio Composite Methods", Kameron R. Jorgensen and Angela K. Wilson, Comp. Theor. Chem. 991, 1 (2012). "Incorporating a Completely Renormalized Coupled Cluster Approach into a Composite Method for Thermodynamic Properties and Reaction Paths", Sean A. Nedd, Nathan J. DeYonker, Angela K. Wilson, Piotr Piecuch, and Mark S. Gordon, J. Chem. Phys. 136, 144109 (2012). "Theoretical Prediction of FKrOH", Brent R. Wilson, Katheryn Shi, and Angela K. Wilson, Chem. Phys. Lett. 537, 6 (2012). "Protein-Based Carbon Capture: Progress and Potential", Michael L. Dummond, Thomas R. Cundari, and Angela K. Wilson, Greenhouse Gas Sci. Technol. 2, 223 (2012). (Invited Perspective (AKW)). "Comment on the paper "Extensive Theoretical Studies of a New Energetic Material: Tetrazino-tetrazine-tetraoxide (TTT))" by Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang", Kameron R. Jorgensen and Angela K. Wilson, J. Comp. Chem. 33, 1967 (2012). "Prediction of Hydrocarbon Enthalpies of Formation by Various Thermochemical Schemes", Brent R. Wilson, Nathan J. DeYonker, and Angela K. Wilson, J. Comp. Chem. 33, 2032 (2012). "Vibrational Frequency Scale Factors for Density Functional Theory (DFT) and the Polarization Consistent Basis Sets”, Marie L. Laury, Matthew J. Carlson, and Angela K. Wilson, J. Comp. Chem. 33, 2380 (2012). “Proton Affinities of Deoxyribonucleosides via the ONIOM-ccCA Methodology”, Amanda G. Riojas, Joshua R. John, T. Gavin Williams, and Angela K. Wilson, J. Comp. Chem. 33, 2590 (2012).(cover article) “Nature of Protein-CO2 Interactions as Elucidated via Molecular Dynamics”, Michael L. Drummond, Angela K. Wilson, and Thomas R. Cundari, J. Phys. Chem. B 116, 11578 (2012).(cover article) “Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry”, Wanyi Jiang, Marie L. Laury, Mitchell Powell, and Angela K. Wilson, J. Chem. Theor. Comp. 8, 4102 (2012). “Empirical Correction of Non-dynamical Correlation Energy for Density Functionals”, Wanyi Jiang, Chris C. Jeffrey, and Angela K. Wilson, J. Phys. Chem. A 116, 9969 (2012). “Interaction Energies of CO2·Amine Complexes: Effects of Amine Substituents”, Kameron R. Jorgensen, Thomas R. Cundari, and Angela K. Wilson, J. Phys. Chem. A 116, 10403 (2012). “Examining the Heavy p-block with a Pseudopotential-based Composite Method: Atomic and Molecular Applications of rp-ccCA”, Marie L. Laury and Angela K. Wilson, J. Chem. Phys., 137, 214111 (2012). “Ab Initio Composite Approaches: Potential Energy Surfaces and Excited Electronic States”, Wanyi Jiang and Angela K. Wilson, in Annual Reviews of Computational Chemistry, v. 8, pg. 29-51. Ed., Ralph A. Wheeler. (Elsevier, 2012) 2011
"A Pseudopotential-Based Composite Method: The Relativistic Pseudopotential Correlation Consistent Composite Approach for Molecules Containing 4d Transition Metals (Y-Cd)", Marie Laury, Nathan J. DeYonker, Wanyi Jiang, and Angela K. Wilson, J. Chem. Phys. 135, 214103 (2011). "Oxidative Addition of the Cα-Cβ Bond in the β-O-4 Linkage of Lignin to Transition Metals Using the Relativistic Pseudopotential ccCA-ONIOM Method", Gbenga A. Oyedepo and Angela K. Wilson, ChemPhysChem, 12, 3320 (2011). "Accurate Predictions of the Energetics of Silicon Compounds using the Multireference correlation consistent Composite Approach (MR-ccCA)", Gbenga Oyedepo, Charles Peterson, and Angela K. Wilson, J. Chem. Phys. 135, 094103 (2011). "Reaction Mechanism of the Reverse Water Gas Shift Reaction Using First-row Middle Transition Metal Complexes L'M (M: Fe, Mn, Co): A Computational Study", Cong Liu, Thomas R. Cundari, and Angela K. Wilson, Inorg. Chem. 50, 8782 (2011). “Harmonic Vibrational Frequencies: Scale Factors for Pure, Hydbrid, Hybrid Meta and Double-Hybrid Functionals in Conjunction with Correlation Consistent Basis Sets”, Marie L. Laury, Scott E. Boesch, Ian Haken, Pankaj Sinha, Ralph A. Wheeler, and Angela K. Wilson, J. Comp. Chem. 32, 2339 (2011). “The Correlation Consistent Composite Approach: The Spin Contamination Effect on an MP2-Based Composite Methodology”, T. Gavin Williams, Bryan Ho, Nathan J. DeYonker, and Angela K. Wilson, Chem. Phys. Lett., 504, 88 (2011). "Modeling the Photophysics of Zn and Cd Monomers, Metallophilic Dimers, and Covalent Excimers", John Determan, Mohammad Omary, and Angela K. Wilson, J. Phys. Chem. A 115, 374 (2011). “Highly Energetic Nitrogen Species: Reliable Energetics via the correlation consistent Composite Approach (ccCA)”, Kameron R. Jorgensen, Gbenga A. Oyedepo, and Angela K. Wilson, J. of Hazard. Mater., 186, 583 (2011). “Gaussian Basis Sets for Use in Correlated Molecular Calculations. VII. Valence, Core-Valence, and Scalar Relativistic Basis Sets for Li, Be, Na, and Mg”, Brian P. Prascher, David E. Woon, Kirk A. Peterson, Thom H. Dunning, Jr., and Angela K. Wilson, Theor. Chem. Acc., 128, 69 (2011). “Multireference Composite Approaches for the Accurate Study of Ground and Excited Electronic States: C2, N2, and O2”, Wanyi Jiang and Angela K. Wilson, J. Chem. Phys., 134, 034101 (2011). 2010
“First-Principle Study of Structure and Stability of Nickel Carbides”, Josh S. Gibson, Jamal Uddin, Thomas R. Cundari, Nelli K. Bodiford, and Angela K. Wilson, J. Phys. Cond. Matter 22, 445503 (2010). “A QM/QM Multilayer Composite Methodology: The ONIOM correlation consistent Composite Approach (ONIOM-ccCA)”, Somak R.Das, T. Gavin Williams, Michael L. Drummond, and Angela K. Wilson, J. Phys. Chem. A, 114, 9394 (2010). “Multireference correlation consistent Composite Approach [MR-ccCA]: Toward Accurate Prediction of the Energetics of Excited and Transition State Chemistry”, Gbenga A. Oyedepo and Angela K. Wilson, J. Phys. Chem. A, 114, 8806 (2010). “Theoretical Studies on the Catalysis of the Reverse Water-Gas Shift Reaction Using First-Row Transition Metal β-Diketiminato Complexes”, Cong Liu, Lloyd Munjanja, Thomas R. Cundari, and Angela K. Wilson, J. Phys. Chem. A, 114, 6207 (2010). “Modified Embedded Atoms Method Study of the Mechanical Properties of Carbon Nanotube Reinforced Nickel Composites”, J. Uddin, M.I. Baskes, S.G. Srivilliputhur, T.R. Cundari, and A.K. Wilson, Phys. Rev. B 81, 104103 (2010). “Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO2 Binding Sites in Proteins”, Michael Drummond, Thomas R. Cundari, and Angela K. Wilson, Energy Fuels 24, 1464 (2010). 2009
"Structures and Thermochemistry of the Alkali Metal Monoxide Anions (MO-), Monoxide Radicals (MO*) and Hydroxides (MOH)." B. Mintz, B. Chan, M.B. Sullivan, T. Buesgen, A.P. Scott, S.R. Kass, L. Radom, and A.K. Wilson, J. Phys. Chem. A 113, 9501 (2009). "CO2-formatics: How do Proteins Bind Carbon Dioxide?", Thomas R. Cundari, Angela K. Wilson, Michael Drummond, Hector Gonzalez, Kameron Jorgensen, Stacy Payne, Jordan Braunfeld, Margarita De Jesus, and Vanessa Johnson, J. Chem. Inf. Mod. 49, 2111 (2009). "Accurate Thermochemistry for Transition Metal Complexes from First-Principles Calculations." Nathan DeYonker, T. Gavin Williams, Adam E. Imel, Thomas R. Cundari, and Angela K. Wilson, J. Chem. Phys. 2009, 131, 024106. "Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Assessment of the Correlation Consistent Basis Sets." Sammer M. Tekarli, M.L. Drummond, T. Gavin Williams, Thomas R. Cundari, and Angela K. Wilson, J. Phys. Chem. A 2009, 113, 8607. "The Resolution of the Identity Approximation Applied to the correlation consistent Composite Approach (ccCA)." Brian P. Prascher, Jeremy D. Lai, and Angela K. Wilson, J. Chem. Phys. 2009, 131, 044130. "The Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthlapy of 1,4-Cyclohexadiene: An Experimental and Computational Re-evaluation." Yide Gao, Nathan J. DeYonker, E. Chauncey Garrett III, Angela K. Wilson, Thomas R. Cundari, and Paul Marshall, J. Phys. Chem. A 2009, 113, 6955. "Computation of Potential Energy Surfaces with the Multi-reference correlation consistent Composite Approach (MR-ccCA)." Benjamin Mintz, T. Gavin Williams, Levi Howard, and Angela K. Wilson, J. Chem. Phys. 2009, 130, 234104. "Toward the Intrinsic Error of the correlation consistent Composite Approach (ccCA)." Nathan J. DeYonker, Brent R. Wilson, Aaron W. Pierpont, Thomas R. Cundari, and Angela K. Wilson, Mol. Phys. 2009, 107, 1107. "A CCSD(T) and ccCA study of mixed silicon hydrides and halides: Structures and thermochemistry." B. P. Prascher, R. M. Lucente-Schultz and A. K. Wilson, Chem. Phys. 2009, 359, 1. "Basis set requirements for interactions in ionic systems: LiCl." B. Mintz, A. K. Wilson and P. S. Bagus, Chem. Phys. Lett. 2009, 468, 286. 2008
"Application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules." N. J. DeYonker, B. Mintz, T. R. Cundari and A. K. Wilson, J. Chem. Theor. Comput. 2008, 4, 328. "Performance of the correlation-consistent composite approach for sulfur species." T. G. Williams and A. K. Wilson, J. Sulf. Chem. 2008, 29, 353. "Core-valence correlation consistent basis sets for second-row atoms (Al-Ar) revisited." S. M. Yockel and A. K. Wilson, Theor. Chem. Acc. 2008, 120, 119. "Hartree-Fock complete basis set limit properties for transition metal diatomics." T. G. Williams, N. J. DeYonker and A. K. Wilson, J. Chem. Phys. 2008, 128, 044101/1. "High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview." M. E. Harding, J. Vazquez, B. Ruscic, A. K. Wilson, J. Gauss and J. F. Stanton, J. Chem. Phys. 2008, 128, 114111/1. "Importance of the quality of metal and ligand basis sets in transition metal species." T. G. Williams and A. K. Wilson, J. Chem. Phys. 2008, 129, 054108/1. "Theoretical investigation of the germanium arsenides." B. P. Prascher, A. M. Kavi, B. Mintz, S. M. Yockel and A. K. Wilson, Chem. Phys. 2008, 353, 209. 2007
"Photophysics and bonding in neutral gold(I) organometallic complexes with an extended aurophilic supramolecular structure." O. Elbjeirami, S. M. Yockel, C. F. Campana, A. K. Wilson and M. A. Omary, Organomet. 2007, 26, 2550. "The behaviour of density functionals with respect to basis set. V. Recontraction of correlation consistent basis sets." B. P. Prascher and A. K. Wilson, Mol. Phys. 2007, 105, 2899. "Truncation of the correlation consistent basis sets: Application to extended systems." B. Mintz, S. Driskell, A. Shah and A. K. Wilson, Int. J. Quant. Chem. 2007, 107, 3077. "Photophysics of bis(thiocyanato)gold(I) complexes: Intriguing structure-luminescence relationships." R. K. Arvapally, P. Sinha, S. R. Hettiarachchi, N. L. Coker, C. E. Bedel, H. H. Patterson, R. C. Elder, A. K. Wilson and M. A. Omary, J. Phys. Chem. C 2007, 111, 10689. "Computational s-block thermochemistry with the correlation consistent composite approach." N. J. DeYonker, D. S. Ho, A. K. Wilson and T. R. Cundari, J. Phys. Chem. A 2007, 111, 10776. "Structure and stability of the organo-noble gas molecules XNgCCX and XNgCCNgX (Ng = Kr, Ar; X = F, Cl)." S. M. Yockel, E. Gawlik and A. K. Wilson, J. Phys. Chem. A 2007, 111, 11261. "Quantitative computational thermochemistry of transition metal species." N. J. DeYonker, K. A. Peterson, G. Steyl, A. K. Wilson and T. R. Cundari, J. Phys. Chem. A 2007, 111, 11269. "Systematically convergent correlation consistent basis sets for molecular core-valence correlation effects: The third-row atoms gallium through krypton." N. J. DeYonker, K. A. Peterson and A. K. Wilson, J. Phys. Chem. A 2007, 111, 11383. "Behavior of density functionals with respect to basis set. VI. Truncation of the correlation consistent basis sets." B. P. Prascher, B. R. Wilson and A. K. Wilson, J. Chem. Phys. 2007, 127, 124110/1. "Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory." T. V. Grimes, A. K. Wilson, N. J. DeYonker and T. R. Cundari, J. Chem. Phys. 2007, 127, 154117/1. "A computational study of dihalogen-u-dichalcogenides: XAAX (X = F, Cl, Br; A = S, Se)." B. P. Prascher and A. K. Wilson, J. Mol. Struct. (THEOCHEM) 2007, 814, 1. 2006
"Behavior of density functionals with respect to basis set. III. Basis set superposition error." N. X. Wang, K. Venkatesh and A. K. Wilson, J. Phys. Chem. A 2006, 110, 779. "Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: Assessment of the correlation consistent composite approach (ccCA)." D. S. Ho, N. J. DeYonker, A. K. Wilson and T. R. Cundari, J. Phys. Chem. A 2006, 110, 9767. "The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods." N. J. DeYonker, T. R. Cundari and A. K. Wilson, J. Chem. Phys. 2006, 124, 114104/1. "The correlation-consistent composite approach: Application to the G3/99 test set." N. J. DeYonker, T. V. Grimes, S. M. Yockel, A. Dinescu, B. Mintz, T. R. Cundari and A. K. Wilson, J. Chem. Phys. 2006, 125, 104111/1. "SO3 revisited: Impact of tight d augmented correlation consistent basis sets on atomization energy and structure. [Erratum]" S. M. Yockel and A. K. Wilson, Chem. Phys. Lett. 2006, 429, 645. "Computation of gas-phase enthalpies of formation with chemical accuracy: The curious case of 3-nitroaniline." N. J. DeYonker, T. R. Cundari, A. K. Wilson, C. A. Sood and D. H. Magers, J. Mol. Struct. (THEOCHEM) 2006, 775, 77. 2005
"Behaviour of density functionals with respect to basis set. II. Polarization consistent basis sets." N. X. Wang and A. K. Wilson, Mol. Phys. 2005, 103, 345. "Electronic structure of mercury oligomers and exciplexes: Models for long-range/multicenter bonding in phosphorescent transition metal compounds." M. A. Omary, P. Sinha, P. S. Bagus and A. K. Wilson, J. Phys. Chem. A 2005, 109, 690. "Density functional theory and the correlation consistent basis sets: The tight d effect on HSO and HOS." N. X. Wang and A. K. Wilson, J. Phys. Chem. A 2005, 109, 7187. "Structures and thermochemistry of calcium-containing molecules." N. L. Haworth, M. B. Sullivan, A. K. Wilson, J. M. L. Martin and L. Radom, J. Phys. Chem. A 2005, 109, 9156. "Truncation of the correlation consistent basis sets: Extension to third-row (Ga-Kr) molecules." B. Mintz and A. K. Wilson, J. Chem. Phys. 2005, 122, 134106/1. "Relativistic effects determined using the Douglas-Kroll contracted basis sets and correlation consistent basis sets with small-core relativistic pseudopotentials." S. M. Yockel and A. K. Wilson, J. Chem. Phys. 2005, 122, 174310/1. "Beyond a T-shape." P. Sinha, A. K. Wilson and M. A. Omary, J. Am. Chem. Soc. 2005, 127, 12488. "Calculation of the enthalpies of formation for transition metal complexes." T. R. Cundari, H. Arturo Ruiz Leza, T. V. Grimes, G. Steyl, A. Waters and A. K. Wilson, Chem. Phys. Lett. 2005, 401, 58. "The existence of FKrCF3, FKrSiF3, and FKrGeF3: A theoretical study." S. M. Yockel, A. Garg and A. K. Wilson, Chem. Phys. Lett. 2005, 411, 91. 2004
"The HSO-SOH isomers revisited: The effect of tight d functions." A. K. Wilson and D. J. T.H., J. Phys. Chem. A 2004, 108, 3129. "Harmonic vibrational frequencies: Scaling factors for HF, B3LYP, and MP2 methods in combination with the correlation consistent basis sets." P. Sinha, S. E. Boesch, C. Gu, R. A. Wheeler and A. K. Wilson, J. Phys. Chem. A 2004, 108, 9213. "Accurate energetics of small molecules containing third-row atoms Ga-Kr: A comparison of advanced ab initio and density functional theory." S. M. Yockel, B. Mintz and A. K. Wilson, J. Chem. Phys. 2004, 121, 60. "Truncation of the correlation consistent basis sets: An effective approach to the reduction of computational cost?" B. Mintz, K. P. Lennox and A. K. Wilson, J. Chem. Phys. 2004, 121, 5629. "The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets." N. X. Wang and A. K. Wilson, J. Chem. Phys. 2004, 121, 7632. "An ab initio study of the noble gas compound HKrCl." S. M. Yockel, J. J. Seals III and A. K. Wilson, Chem. Phys. Lett. 2004, 393, 448. "SO3 revisited: Impact of tight d augmented correlation consistent basis sets on atomization energy and structure." R. D. Bell and A. K. Wilson, Chem. Phys. Lett. 2004, 394, 105. |