| Year |
Citation |
Score |
| 2024 |
Determan JJ, Wilson AK. Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga-Br). The Journal of Chemical Physics. 160. PMID 38385513 DOI: 10.1063/5.0176964 |
0.818 |
|
| 2023 |
North SC, Jorgensen KR, Pricetolstoy J, Wilson AK. Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species. Frontiers in Chemistry. 11: 1152500. PMID 37153525 DOI: 10.3389/fchem.2023.1152500 |
0.819 |
|
| 2023 |
North SC, Almeida NMS, Melin TRL, Wilson AK. Multireference Wavefunction-Based Investigation of the Ground and Excited States of LrF and LrO. The Journal of Physical Chemistry. A. 127: 107-121. PMID 36596472 DOI: 10.1021/acs.jpca.2c06968 |
0.304 |
|
| 2022 |
S Almeida NM, Melin TRL, North SC, Welch BK, Wilson AK. Ab initio composite strategies and multireference approaches for lanthanide sulfides and selenides. The Journal of Chemical Physics. 157: 024105. PMID 35840393 DOI: 10.1063/5.0094367 |
0.311 |
|
| 2021 |
Wang C, Ulusoy IS, Aebersold LE, Wilson AK. Multi-configuration electron-nuclear dynamics: An open-shell approach. The Journal of Chemical Physics. 155: 154103. PMID 34686063 DOI: 10.1063/5.0063478 |
0.763 |
|
| 2021 |
Aebersold LE, Wilson AK. Considering Density Functional Approaches for Actinide Species: The An66 Molecule Set. The Journal of Physical Chemistry. A. PMID 34370951 DOI: 10.1021/acs.jpca.1c06155 |
0.331 |
|
| 2021 |
Almeida NMS, Melin TRL, Wilson AK. Multireference calculations on the ground and lowest excited states and dissociation energy of LuF. The Journal of Chemical Physics. 154: 244304. PMID 34241349 DOI: 10.1063/5.0052312 |
0.301 |
|
| 2020 |
Bao JL, Welch BK, Ulusoy IS, Zhang X, Xu X, Wilson AK, Truhlar DG. Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds. The Journal of Physical Chemistry. A. PMID 33180508 DOI: 10.1021/acs.jpca.0c06519 |
0.806 |
|
| 2020 |
Eken Y, Almeida NMS, Wang C, Wilson AK. SAMPL7: Host-guest binding prediction by molecular dynamics and quantum mechanics. Journal of Computer-Aided Molecular Design. PMID 33150463 DOI: 10.1007/s10822-020-00357-3 |
0.328 |
|
| 2020 |
Patel P, Kuntz DM, Jones MR, Brooks BR, Wilson AK. SAMPL6 logP challenge: machine learning and quantum mechanical approaches. Journal of Computer-Aided Molecular Design. PMID 32002780 DOI: 10.1007/S10822-020-00287-0 |
0.803 |
|
| 2020 |
Patel P, Wilson AK. Computational chemistry considerations in catalysis: Regioselectivity and metal-ligand dissociation Catalysis Today. DOI: 10.1016/J.Cattod.2020.07.057 |
0.405 |
|
| 2019 |
Patel P, Wilson AK. Domain-based local pair natural orbital methods within the correlation consistent composite approach. Journal of Computational Chemistry. PMID 31891196 DOI: 10.1002/Jcc.26129 |
0.817 |
|
| 2019 |
Patel P, Wang J, Wilson AK. Prediction of pK s of Late Transition-Metal Hydrides via a QM/QM Approach. Journal of Computational Chemistry. PMID 31495951 DOI: 10.1002/Jcc.26057 |
0.808 |
|
| 2019 |
Thimmakondu VS, Ulusoy I, Wilson AK, Karton A. Theoretical Studies of Two Key Low-Lying Carbenes of CH Missing in the Laboratory. The Journal of Physical Chemistry. A. PMID 31269401 DOI: 10.1021/Acs.Jpca.9B06036 |
0.787 |
|
| 2019 |
Ulusoy IS, Wilson AK. Spin trapping and flipping in FeCO through relativistic electron dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 30607408 DOI: 10.1039/C8Cp06583G |
0.747 |
|
| 2019 |
Omary MA, Determan JJ, Palehepitiya Gamage CS, Sinha P, Li S, Patterson MR, Nestero VN, Wilson AK, Rasika Dias HV. Is a High Photoluminescence Quantum Yield Good Enough for OLEDs? Can Luminescence Rigidochromism Be Manifest in the Solid State? an Optoelectronic Device Screening Case Study for Diphosphine/Pyrazolate Copper(I) Complexes Comments On Inorganic Chemistry. 40: 1-24. DOI: 10.1080/02603594.2019.1701448 |
0.762 |
|
| 2019 |
Mahler A, Determan JJ, Wilson AK. Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar) The Journal of Chemical Physics. 151: 064110. DOI: 10.1063/1.5113873 |
0.792 |
|
| 2018 |
Eken Y, Patel P, Díaz T, Jones MR, Wilson AK. SAMPL6 host-guest challenge: binding free energies via a multistep approach. Journal of Computer-Aided Molecular Design. PMID 30225724 DOI: 10.1007/S10822-018-0159-1 |
0.811 |
|
| 2018 |
Ulusoy IS, Stewart Z, Wilson AK. The role of the CI expansion length in time-dependent studies. The Journal of Chemical Physics. 148: 014107. PMID 29306295 DOI: 10.1063/1.5004412 |
0.78 |
|
| 2017 |
Determan JJ, Poole K, Scalmani G, Frisch MJ, Janesko BG, Wilson AK. Comparative Study of Non-Hybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry. Journal of Chemical Theory and Computation. PMID 28877436 DOI: 10.1021/Acs.Jctc.7B00809 |
0.795 |
|
| 2017 |
Moghadam PZ, Ivy JF, Arvapally RK, Dos Santos AM, Pearson JC, Zhang L, Tylianakis E, Ghosh P, Oswald IWH, Kaipa U, Wang X, Wilson AK, Snurr RQ, Omary MA. Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation. Chemical Science. 8: 3989-4000. PMID 28553541 DOI: 10.1039/C7Sc00278E |
0.538 |
|
| 2017 |
Aebersold LE, Yuwono SH, Schoendorff G, Wilson AK. Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule Set. Journal of Chemical Theory and Computation. PMID 28485982 DOI: 10.1021/Acs.Jctc.6B01223 |
0.768 |
|
| 2017 |
Schoendorff G, West AC, Schmidt MW, Ruedenberg K, Wilson AK, Gordon MS. Relativistic Ab Initio Accurate Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for The Elements Li - Xe. The Journal of Physical Chemistry. A. PMID 28406302 DOI: 10.1021/Acs.Jpca.7B01916 |
0.788 |
|
| 2017 |
Plascencia C, Wang J, Wilson AK. Importance of the ligand basis set in ab initio thermochemical calculations of transition metal species Chemical Physics Letters. 685: 496-503. DOI: 10.1016/J.Cplett.2017.08.003 |
0.528 |
|
| 2016 |
Jones MR, Brooks BR, Wilson AK. Partition coefficients for the SAMPL5 challenge using transfer free energies. Journal of Computer-Aided Molecular Design. PMID 27646287 DOI: 10.1007/S10822-016-9964-6 |
0.393 |
|
| 2016 |
South C, Shee A, Mukherjee D, Wilson AK, Saue T. 4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2. Physical Chemistry Chemical Physics : Pccp. PMID 26878601 DOI: 10.1039/C6Cp00262E |
0.797 |
|
| 2016 |
Grimmel S, Schoendorff G, Wilson AK. Gauging the performance of density functionals for lanthanide-containing molecules. Journal of Chemical Theory and Computation. PMID 26848891 DOI: 10.1021/Acs.Jctc.5B01193 |
0.757 |
|
| 2016 |
Wang J, Liu L, Wilson AK. Oxidative Cleavage of the β-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals. The Journal of Physical Chemistry. A. PMID 26735613 DOI: 10.1021/Acs.Jpca.5B08854 |
0.522 |
|
| 2016 |
Gibson JS, Srinivasan SG, Baskes MI, Miller RE, Wilson AK. A multi-state modified embedded atom method potential for titanium Modelling and Simulation in Materials Science and Engineering. 25: 015010. DOI: 10.1088/1361-651X/25/1/015010 |
0.782 |
|
| 2016 |
Alsunaidi ZHA, Wilson AK. DFT and ab initio composite methods: Investigation of oxygen fluoride species Computational and Theoretical Chemistry. 1095: 71-82. DOI: 10.1016/J.Comptc.2016.08.024 |
0.374 |
|
| 2016 |
Peterson C, Penchoff DA, Wilson AK. Prediction of Thermochemical Properties Across the Periodic Table: A Review of the correlation consistent Composite Approach (ccCA) Strategies and Applications Annual Reports in Computational Chemistry. DOI: 10.1016/Bs.Arcc.2016.04.001 |
0.811 |
|
| 2016 |
South C, Schoendorff G, Wilson AK. Dissociation energy and electronic structure of the low valent lanthanide compound NdF+ International Journal of Quantum Chemistry. 116: 791-794. DOI: 10.1002/Qua.25128 |
0.818 |
|
| 2015 |
Wang J, Manivasagam S, Wilson AK. Multireference Character for 4d Transition Metal-Containing Molecules. Journal of Chemical Theory and Computation. 11: 5865-5872. PMID 26642991 DOI: 10.1021/Acs.Jctc.5B00861 |
0.534 |
|
| 2015 |
Peterson C, Penchoff DA, Wilson AK. Ab initio approaches for the determination of heavy element energetics: Ionization energies of trivalent lanthanides (Ln = La-Eu). The Journal of Chemical Physics. 143: 194109. PMID 26590529 DOI: 10.1063/1.4935809 |
0.817 |
|
| 2015 |
Schoendorff G, Morris AR, Hu ED, Wilson AK. A Computational Study on the Ground and Excited States of Nickel Silicide. The Journal of Physical Chemistry. A. 119: 9630-5. PMID 26301835 DOI: 10.1021/Acs.Jpca.5B05661 |
0.757 |
|
| 2015 |
Manivasagam S, Laury ML, Wilson AK. Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry. The Journal of Physical Chemistry. A. 119: 6867-74. PMID 26000954 DOI: 10.1021/Acs.Jpca.5B02433 |
0.809 |
|
| 2015 |
Mahler A, Wilson AK. Correlation consistent basis sets for the atoms In-Xe. The Journal of Chemical Physics. 142: 084102. PMID 25725707 DOI: 10.1063/1.4908030 |
0.715 |
|
| 2015 |
Schoendorff G, Chi B, Ajieren H, Wilson AK. Ground and excited electronic state analysis of PrF²⁺ and PmF²⁺. The Journal of Physical Chemistry. A. 119: 1683-8. PMID 25397590 DOI: 10.1021/Jp5083399 |
0.715 |
|
| 2015 |
Determan JJ, Sinha P, Wilson AK, Omary MA. 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 The Journal of Physical Chemistry C. 119: 2015-2028. DOI: 10.1021/Jp5034189 |
0.802 |
|
| 2015 |
Determan JJ, Sinha P, Wilson AK, Omary MA. 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 Journal of Physical Chemistry C. 119: 2015-2028. DOI: 10.1021/Acs.Jpcc.5B02429 |
0.782 |
|
| 2015 |
Liu C, Wilson AK. Cleavage of the βO4 linkage of lignin using group 8 pincer complexes: A DFT study Journal of Molecular Catalysis a: Chemical. 399: 33-41. DOI: 10.1016/J.Molcata.2015.01.013 |
0.519 |
|
| 2015 |
Weber R, Hovda B, Schoendorff G, Wilson AK. Behavior of the Sapporo-nZP-2012 basis set family Chemical Physics Letters. 637: 120-126. DOI: 10.1016/J.Cplett.2015.08.007 |
0.818 |
|
| 2015 |
Weber R, Wilson AK. Do composite methods achieve their target accuracy? Computational and Theoretical Chemistry. 1072: 58-62. DOI: 10.1016/J.Comptc.2015.08.015 |
0.746 |
|
| 2014 |
Riojas AG, Wilson AK. Solv-ccCA: Implicit Solvation and the Correlation Consistent Composite Approach for the Determination of pKa. Journal of Chemical Theory and Computation. 10: 1500-10. PMID 26580366 DOI: 10.1021/Ct400908Z |
0.802 |
|
| 2014 |
Schoendorff G, Wilson AK. Low valency in lanthanides: a theoretical study of NdF and LuF. The Journal of Chemical Physics. 140: 224314. PMID 24929395 DOI: 10.1063/1.4882135 |
0.754 |
|
| 2014 |
Das SK, Mahler A, Wilson AK, D'Souza F. High-potential perfluorinated phthalocyanine-fullerene dyads for generation of high-energy charge-separated states: formation and photoinduced electron-transfer studies. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 2462-72. PMID 24850373 DOI: 10.1002/Cphc.201402118 |
0.67 |
|
| 2014 |
Jones MR, Liu C, Wilson AK. Molecular dynamics studies of the protein-protein interactions in inhibitor of κB kinase-β. Journal of Chemical Information and Modeling. 54: 562-72. PMID 24437505 DOI: 10.1021/Ci400720N |
0.475 |
|
| 2014 |
Das SK, Song B, Mahler A, Nesterov VN, Wilson AK, Ito O, D'Souza F. Electron transfer studies of high potential zinc porphyrin-fullerene supramolecular dyads Journal of Physical Chemistry C. 118: 3994-4006. DOI: 10.1021/Jp4118166 |
0.659 |
|
| 2014 |
South C, Schoendorff G, Wilson AK. MR-ccCA: A route for accurate ground and excited state potential energy curves and spectroscopic properties for third-row diatomic molecules Computational and Theoretical Chemistry. 1040: 72-83. DOI: 10.1016/J.Comptc.2014.04.013 |
0.821 |
|
| 2013 |
Laury ML, Wilson AK. Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry. Journal of Chemical Theory and Computation. 9: 3939-46. PMID 26592389 DOI: 10.1021/Ct400379Z |
0.828 |
|
| 2013 |
Mahler A, Wilson AK. Explicitly Correlated Methods within the ccCA Methodology. Journal of Chemical Theory and Computation. 9: 1402-7. PMID 26587602 DOI: 10.1021/Ct300956E |
0.701 |
|
| 2013 |
Schoendorff G, South C, Wilson AK. A neoteric neodymium model: ground and excited electronic state analysis of NdF2+. The Journal of Physical Chemistry. A. 117: 10881-8. PMID 24050437 DOI: 10.1021/Jp404654D |
0.814 |
|
| 2013 |
Liu C, Peterson C, Wilson AK. C-O bond cleavage of dimethyl ether by transition metal ions: a systematic study on catalytic properties of metals and performance of DFT functionals. The Journal of Physical Chemistry. A. 117: 5140-8. PMID 23650902 DOI: 10.1021/Jp312690E |
0.728 |
|
| 2013 |
Oyedepo GA, Peterson C, Schoendorff G, Wilson AK. Spectroscopic properties of Ar(x)-Zn and Ar(x)-Ag(+) (x = 1,2) van der Waals complexes. The Journal of Chemical Physics. 138: 104116. PMID 23514474 DOI: 10.1063/1.4792144 |
0.815 |
|
| 2013 |
Jorgensen KR, Ramasesh VV, Hannibal S, DeYonker NJ, Wilson AK. Complete basis set limits of local second-order Møller–Plesset perturbation theory Molecular Physics. 111: 1178-1189. DOI: 10.1080/00268976.2013.809803 |
0.826 |
|
| 2013 |
Drummond ML, Cundari TR, Wilson AK. Cooperative carbon capture capabilities in multivariate mofs decorated with amino acid side chains: A computational study Journal of Physical Chemistry C. 117: 14717-14722. DOI: 10.1021/Jp4053538 |
0.502 |
|
| 2013 |
Liu C, Cundari TR, Wilson AK. Periodic Trends in 3d Metal Mediated CO2 Activation Acs Symposium Series. 1133: 67-88. DOI: 10.1021/bk-2013-1133.ch005 |
0.408 |
|
| 2013 |
Determan JJ, Wilson AK. Bonding properties of selenium-carbon complexes: Computational modeling of H3CSeH, H2CSe, HOCSeH, H2CSeO, SeC and HCSeOH Computational and Theoretical Chemistry. 1017: 41-47. DOI: 10.1016/J.Comptc.2013.04.020 |
0.79 |
|
| 2012 |
Jiang W, Laury ML, Powell M, Wilson AK. Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry. Journal of Chemical Theory and Computation. 8: 4102-11. PMID 26605577 DOI: 10.1021/Ct300455E |
0.814 |
|
| 2012 |
Jiang W, DeYonker NJ, Wilson AK. Multireference Character for 3d Transition-Metal-Containing Molecules. Journal of Chemical Theory and Computation. 8: 460-8. PMID 26596596 DOI: 10.1021/Ct2006852 |
0.822 |
|
| 2012 |
Drummond ML, Wilson AK, Cundari TR. Carbon Dioxide Migration Pathways in Proteins. The Journal of Physical Chemistry Letters. 3: 830-3. PMID 26286405 DOI: 10.1021/Jz3001085 |
0.508 |
|
| 2012 |
Laury ML, Wilson AK. Examining the heavy p-block with a pseudopotential-based composite method: atomic and molecular applications of rp-ccCA. The Journal of Chemical Physics. 137: 214111. PMID 23231221 DOI: 10.1063/1.4768420 |
0.816 |
|
| 2012 |
Jorgensen KR, Cundari TR, Wilson AK. Interaction energies of CO 2·amine complexes: Effects of amine substituents Journal of Physical Chemistry A. 116: 10403-10411. PMID 23016621 DOI: 10.1021/Jp305347B |
0.81 |
|
| 2012 |
Jiang W, Jeffrey CC, Wilson AK. Empirical correction of nondynamical correlation energy for density functionals. The Journal of Physical Chemistry. A. 116: 9969-78. PMID 22989013 DOI: 10.1021/Jp305341A |
0.829 |
|
| 2012 |
Riojas AG, John JR, Williams TG, Wilson AK. Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology. Journal of Computational Chemistry. 33: 2590-601. PMID 22941806 DOI: 10.1002/Jcc.23102 |
0.821 |
|
| 2012 |
Drummond ML, Wilson AK, Cundari TR. Nature of protein-CO2 interactions as elucidated via molecular dynamics Journal of Physical Chemistry B. 116: 11578-11593. PMID 22882078 DOI: 10.1021/Jp304770H |
0.539 |
|
| 2012 |
Laury ML, Carlson MJ, Wilson AK. Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets. Journal of Computational Chemistry. 33: 2380-7. PMID 22815183 DOI: 10.1002/Jcc.23073 |
0.796 |
|
| 2012 |
Wilson BR, DeYonker NJ, Wilson AK. Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes. Journal of Computational Chemistry. 33: 2032-42. PMID 22696206 DOI: 10.1002/Jcc.23038 |
0.822 |
|
| 2012 |
Jorgensen KR, Wilson AK. Comment on the paper "Extensive theoretical studies of a new energetic material: tetrazino-tetrazine-tetraoxide (TTTO)" by Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang. Journal of Computational Chemistry. 33: 1967-8. PMID 22641386 DOI: 10.1002/Jcc.23015 |
0.786 |
|
| 2012 |
Nedd SA, DeYonker NJ, Wilson AK, Piecuch P, Gordon MS. Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths. The Journal of Chemical Physics. 136: 144109. PMID 22502503 DOI: 10.1063/1.3700801 |
0.719 |
|
| 2012 |
Jiang W, DeYonker NJ, Determan JJ, Wilson AK. Toward accurate theoretical thermochemistry of first row transition metal complexes. The Journal of Physical Chemistry. A. 116: 870-85. PMID 22107449 DOI: 10.1021/Jp205710E |
0.817 |
|
| 2012 |
Drummond ML, Wilson AK, Cundari TR. The importance of secondary structure in determining CO2-protein binding patterns Journal of Molecular Modeling. 18: 2527-2541. PMID 22038461 DOI: 10.1007/S00894-011-1276-0 |
0.555 |
|
| 2012 |
Drummond ML, Wilson AK, Cundari TR. Carbon dioxide migration pathways in proteins Journal of Physical Chemistry Letters. 3: 830-833. DOI: 10.1021/jz3001085 |
0.416 |
|
| 2012 |
Liu C, Cundari TR, Wilson AK. CO 2 reduction on transition metal (Fe, Co, Ni, and Cu) surfaces: In comparison with homogeneous catalysis Journal of Physical Chemistry C. 116: 5681-5688. DOI: 10.1021/Jp210480C |
0.519 |
|
| 2012 |
Wilson BR, Shi K, Wilson AK. Theoretical prediction of FKrOH Chemical Physics Letters. 537: 6-10. DOI: 10.1016/J.Cplett.2012.04.003 |
0.769 |
|
| 2012 |
Jorgensen KR, Wilson AK. Enthalpies of formation for organosulfur compounds: Atomization energy and hypohomodesmotic reaction schemes via ab initio composite methods Computational and Theoretical Chemistry. 991: 1-12. DOI: 10.1016/J.Comptc.2012.03.003 |
0.81 |
|
| 2012 |
Jiang W, Wilson AK. Ab Initio Composite Approaches: Potential Energy Surfaces and Excited Electronic States Annual Reports in Computational Chemistry. 8: 29-51. DOI: 10.1016/B978-0-444-59440-2.00002-8 |
0.791 |
|
| 2012 |
Drummond ML, Cundari TR, Wilson AK. Protein-based carbon capture: Progress and potential Greenhouse Gases: Science and Technology. 2: 223-238. DOI: 10.1002/Ghg.1287 |
0.527 |
|
| 2011 |
Laury ML, DeYonker NJ, Jiang W, Wilson AK. A pseudopotential-based composite method: the relativistic pseudopotential correlation consistent composite approach for molecules containing 4d transition metals (Y-Cd). The Journal of Chemical Physics. 135: 214103. PMID 22149775 DOI: 10.1063/1.3662415 |
0.822 |
|
| 2011 |
Oyedepo GA, Wilson AK. Oxidative addition of the Cα-Cβ bond in β-O-4 linkage of lignin to transition metals using a relativistic pseudopotential-based ccCA-ONIOM method. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3320-30. PMID 22144374 DOI: 10.1002/Cphc.201100483 |
0.801 |
|
| 2011 |
Oyedepo GA, Peterson C, Wilson AK. Accurate predictions of the energetics of silicon compounds using the multireference correlation consistent composite approach. The Journal of Chemical Physics. 135: 094103. PMID 21913749 DOI: 10.1063/1.3626838 |
0.817 |
|
| 2011 |
Liu C, Cundari TR, Wilson AK. Reaction mechanism of the reverse water-gas shift reaction using first-row middle transition metal catalysts L'M (M = Fe, Mn, Co): a computational study. Inorganic Chemistry. 50: 8782-9. PMID 21838224 DOI: 10.1021/Ic200602V |
0.528 |
|
| 2011 |
Laury ML, Boesch SE, Haken I, Sinha P, Wheeler RA, Wilson AK. Harmonic vibrational frequencies: scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets. Journal of Computational Chemistry. 32: 2339-47. PMID 21598273 DOI: 10.1002/Jcc.21811 |
0.806 |
|
| 2011 |
Jiang W, Wilson AK. Multireference composite approaches for the accurate study of ground and excited electronic states: C2, N2, and O2. The Journal of Chemical Physics. 134: 034101. PMID 21261324 DOI: 10.1063/1.3514031 |
0.755 |
|
| 2011 |
Determan JJ, Omary MA, Wilson AK. Modeling the photophysics of Zn and Cd monomers, metallophilic dimers, and covalent excimers. The Journal of Physical Chemistry. A. 115: 374-82. PMID 21210714 DOI: 10.1021/Jp108384S |
0.815 |
|
| 2011 |
Jorgensen KR, Oyedepo GA, Wilson AK. Highly energetic nitrogen species: reliable energetics via the correlation consistent Composite Approach (ccCA). Journal of Hazardous Materials. 186: 583-9. PMID 21146298 DOI: 10.1016/J.Jhazmat.2010.11.035 |
0.782 |
|
| 2011 |
Williams TG, DeYonker NJ, Ho BS, Wilson AK. The correlation Consistent composite Approach: The spin contamination effect on an MP2-based composite methodology Chemical Physics Letters. 504: 88-94. DOI: 10.1016/J.Cplett.2011.01.020 |
0.673 |
|
| 2011 |
Prascher BP, Woon DE, Peterson KA, Dunning TH, Wilson AK. Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg Theoretical Chemistry Accounts. 128: 69-82. DOI: 10.1007/S00214-010-0764-0 |
0.832 |
|
| 2010 |
Gibson JS, Uddin J, Cundari TR, Bodiford NK, Wilson AK. First-principle study of structure and stability of nickel carbides. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 445503. PMID 21403350 DOI: 10.1088/0953-8984/22/44/445503 |
0.783 |
|
| 2010 |
Das SR, Williams TG, Drummond ML, Wilson AK. A QM/QM multilayer composite methodology: The ONIOM correlation consistent composite approach (ONIOM-ccCA). The Journal of Physical Chemistry. A. 114: 9394-7. PMID 20701242 DOI: 10.1021/Jp1060396 |
0.652 |
|
| 2010 |
Oyedepo GA, Wilson AK. Multireference correlation consistent composite approach [MR-ccCA]: toward accurate prediction of the energetics of excited and transition state chemistry. The Journal of Physical Chemistry. A. 114: 8806-16. PMID 20560594 DOI: 10.1021/Jp1017949 |
0.82 |
|
| 2010 |
Liu C, Munjanja L, Cundari TR, Wilson AK. Theoretical studies on the catalysis of the reverse water-gas shift reaction using first-row transition metal beta-diketiminato complexes. The Journal of Physical Chemistry. A. 114: 6207-16. PMID 20462216 DOI: 10.1021/Jp911616Y |
0.502 |
|
| 2010 |
Uddin J, Baskes MI, Srinivasan SG, Cundari TR, Wilson AK. Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.104103 |
0.618 |
|
| 2010 |
Drummond ML, Wilson AK, Cundari TR. Toward greener carbon capture technologies: A pharmacophore-based approach to predict CO2 binding sites in proteins Energy and Fuels. 24: 1464-1470. DOI: 10.1021/Ef901132V |
0.512 |
|
| 2009 |
Cundari TR, Wilson AK, Drummond ML, Gonzalez HE, Jorgensen KR, Payne S, Braunfeld J, De Jesus M, Johnson VM. CO2-formatics: how do proteins bind carbon dioxide? Journal of Chemical Information and Modeling. 49: 2111-5. PMID 19705826 DOI: 10.1021/Ci9002377 |
0.767 |
|
| 2009 |
Prascher BP, Lai JD, Wilson AK. The resolution of the identity approximation applied to the correlation consistent composite approach. The Journal of Chemical Physics. 131: 044130. PMID 19655860 DOI: 10.1063/1.3176507 |
0.821 |
|
| 2009 |
Mintz B, Chan B, Sullivan MB, Buesgen T, Scott AP, Kass SR, Radom L, Wilson AK. Structures and thermochemistry of the alkali metal monoxide anions, monoxide radicals, and hydroxides. The Journal of Physical Chemistry. A. 113: 9501-10. PMID 19650655 DOI: 10.1021/Jp9034826 |
0.777 |
|
| 2009 |
DeYonker NJ, Williams TG, Imel AE, Cundari TR, Wilson AK. Accurate thermochemistry for transition metal complexes from first-principles calculations. The Journal of Chemical Physics. 131: 024106. PMID 19603969 DOI: 10.1063/1.3160667 |
0.709 |
|
| 2009 |
Tekarli SM, Drummond ML, Williams TG, Cundari TR, Wilson AK. Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets. The Journal of Physical Chemistry. A. 113: 8607-14. PMID 19572689 DOI: 10.1021/Jp811503V |
0.83 |
|
| 2009 |
Mintz B, Williams TG, Howard L, Wilson AK. Computation of potential energy surfaces with the multireference correlation consistent composite approach. The Journal of Chemical Physics. 130: 234104. PMID 19548708 DOI: 10.1063/1.3149387 |
0.777 |
|
| 2009 |
Gao Y, DeYonker NJ, Garrett EC, Wilson AK, Cundari TR, Marshall P. Enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene: an experimental and computational re-evaluation. The Journal of Physical Chemistry. A. 113: 6955-63. PMID 19489549 DOI: 10.1021/Jp901314Y |
0.636 |
|
| 2009 |
Deyonker NJ, Wilson BR, Pierpont AW, Cundari TR, Wilson AK. Towards the intrinsic error of the correlation consistent Composite Approach (ccCA) Molecular Physics. 107: 1107-1121. DOI: 10.1080/00268970902744359 |
0.838 |
|
| 2009 |
Mintz B, Wilson AK, Bagus PS. Basis set requirements for interactions in ionic systems: LiCl Chemical Physics Letters. 468: 286-289. DOI: 10.1016/J.Cplett.2008.12.010 |
0.814 |
|
| 2009 |
Prascher BP, Lucente-Schultz RM, Wilson AK. A CCSD(T) and ccCA study of mixed silicon hydrides and halides: Structures and thermochemistry Chemical Physics. 359: 1-13. DOI: 10.1016/J.Chemphys.2009.02.009 |
0.828 |
|
| 2008 |
DeYonker NJ, Mintz B, Cundari TR, Wilson AK. Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules. Journal of Chemical Theory and Computation. 4: 328-34. PMID 26620665 DOI: 10.1021/Ct7002463 |
0.818 |
|
| 2008 |
Gavin Williams T, Wilson AK. Importance of the quality of metal and ligand basis sets in transition metal species. The Journal of Chemical Physics. 129: 054108. PMID 18698889 DOI: 10.1063/1.2951990 |
0.391 |
|
| 2008 |
Harding ME, Vázquez J, Ruscic B, Wilson AK, Gauss J, Stanton JF. High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview. The Journal of Chemical Physics. 128: 114111. PMID 18361558 DOI: 10.1063/1.2835612 |
0.38 |
|
| 2008 |
Williams TG, DeYonker NJ, Wilson AK. Hartree-Fock complete basis set limit properties for transition metal diatomics. The Journal of Chemical Physics. 128: 044101. PMID 18247924 DOI: 10.1063/1.2822907 |
0.716 |
|
| 2008 |
Gavin Williams T, Wilson AK. Performance of the correlation-consistent composite approach for sulfur species Journal of Sulfur Chemistry. 29: 353-365. DOI: 10.1080/17415990802195599 |
0.411 |
|
| 2008 |
Prascher BP, Kavi AM, Mintz B, Yockel SM, Wilson AK. Theoretical investigation of the germanium arsenides Chemical Physics. 353: 209-220. DOI: 10.1016/J.Chemphys.2008.08.018 |
0.803 |
|
| 2007 |
Grimes TV, Wilson AK, DeYonker NJ, Cundari TR. Performance of the correlation consistent composite approach for transition states: a comparison to G3B theory. The Journal of Chemical Physics. 127: 154117. PMID 17949142 DOI: 10.1063/1.2790011 |
0.672 |
|
| 2007 |
Deyonker NJ, Peterson KA, Wilson AK. Systematically convergent correlation consistent basis sets for molecular core-valence correlation effects: the third-row atoms gallium through krypton. The Journal of Physical Chemistry. A. 111: 11383-93. PMID 17918918 DOI: 10.1021/Jp0747757 |
0.716 |
|
| 2007 |
DeYonker NJ, Ho DS, Wilson AK, Cundari TR. Computational s-block thermochemistry with the correlation consistent composite approach. The Journal of Physical Chemistry. A. 111: 10776-80. PMID 17914764 DOI: 10.1021/Jp0736241 |
0.669 |
|
| 2007 |
Prascher BP, Wilson BR, Wilson AK. Behavior of density functionals with respect to basis set. VI. Truncation of the correlation consistent basis sets. The Journal of Chemical Physics. 127: 124110. PMID 17902896 DOI: 10.1063/1.2768602 |
0.828 |
|
| 2007 |
Yockel S, Gawlik E, Wilson AK. Structure and stability of the organo-noble gas molecules XNgCCX and XNgCCNgX (Ng = Kr, Ar; X = F, Cl). The Journal of Physical Chemistry. A. 111: 11261-8. PMID 17880047 DOI: 10.1021/Jp071242P |
0.81 |
|
| 2007 |
Deyonker NJ, Peterson KA, Steyl G, Wilson AK, Cundari TR. Quantitative computational thermochemistry of transition metal species. The Journal of Physical Chemistry. A. 111: 11269-77. PMID 17500547 DOI: 10.1021/Jp0715023 |
0.674 |
|
| 2007 |
Prascher BP, Wilson AK. The behaviour of density functionals with respect to basis set. V. Recontraction of correlation consistent basis sets Molecular Physics. 105: 2899-2917. DOI: 10.1080/00268970701749278 |
0.838 |
|
| 2007 |
Prascher BP, Wilson AK. A computational study of dihalogen-μ-dichalcogenides: XAAX (X=F, Cl, Br; A=S, Se) Journal of Molecular Structure: Theochem. 814: 1-10. DOI: 10.1016/J.Theochem.2007.02.040 |
0.829 |
|
| 2007 |
Yockel S, Wilson AK. Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited Theoretical Chemistry Accounts. 120: 119-131. DOI: 10.1007/S00214-007-0309-3 |
0.807 |
|
| 2007 |
Mintz B, Driskell S, Shah A, Wilson AK. Truncation of the correlation consistent basis sets: Application to extended systems International Journal of Quantum Chemistry. 107: 3077-3088. DOI: 10.1002/Qua.21493 |
0.826 |
|
| 2006 |
DeYonker NJ, Grimes T, Yockel S, Dinescu A, Mintz B, Cundari TR, Wilson AK. The correlation-consistent composite approach: application to the G3/99 test set. The Journal of Chemical Physics. 125: 104111. PMID 16999519 DOI: 10.1063/1.2236116 |
0.836 |
|
| 2006 |
Ho DS, DeYonker NJ, Wilson AK, Cundari TR. Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: assessment of the correlation consistent composite approach (ccCA). The Journal of Physical Chemistry. A. 110: 9767-70. PMID 16884209 DOI: 10.1021/Jp062624I |
0.625 |
|
| 2006 |
DeYonker NJ, Cundari TR, Wilson AK. The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods. The Journal of Chemical Physics. 124: 114104. PMID 16555871 DOI: 10.1063/1.2173988 |
0.722 |
|
| 2006 |
Wang NX, Venkatesh K, Wilson AK. Behavior of density functionals with respect to basis set. 3. Basis set superposition error. The Journal of Physical Chemistry. A. 110: 779-84. PMID 16405353 DOI: 10.1021/Jp0541664 |
0.755 |
|
| 2006 |
DeYonker NJ, Cundari TR, Wilson AK, Sood CA, Magers DH. Computation of gas-phase enthalpies of formation with chemical accuracy: The curious case of 3-nitroaniline Journal of Molecular Structure: Theochem. 775: 77-80. DOI: 10.1016/J.Theochem.2006.08.018 |
0.641 |
|
| 2006 |
Yockel S, Wilson AK. Erratum to ‘SO3 revisited: Impact of tight d augmented correlation consistent basis sets on atomization energy and structure’ [Chem. Phys. Lett. 394 (2004) 105–109] Chemical Physics Letters. 429: 645-646. DOI: 10.1016/J.Cplett.2006.08.002 |
0.806 |
|
| 2005 |
Wang NX, Wilson AK. Density functional theory and the correlation consistent basis sets: the tight d effect on HSO and HOS. The Journal of Physical Chemistry. A. 109: 7187-96. PMID 16834083 DOI: 10.1021/Jp045622B |
0.773 |
|
| 2005 |
Omary MA, Sinha P, Bagus PS, Wilson AK. Electronic structure of mercury oligomers and exciplexes: models for long-range/multicenter bonding in phosphorescent transition-metal compounds. The Journal of Physical Chemistry. A. 109: 690-702. PMID 16833395 DOI: 10.1021/Jp045143C |
0.793 |
|
| 2005 |
Haworth NL, Sullivan MB, Wilson AK, Martin JM, Radom L. Structures and thermochemistry of calcium-containing molecules. The Journal of Physical Chemistry. A. 109: 9156-68. PMID 16332025 DOI: 10.1021/Jp052889H |
0.386 |
|
| 2005 |
Sinha P, Wilson AK, Omary MA. Beyond a T-shape. Journal of the American Chemical Society. 127: 12488-9. PMID 16144386 DOI: 10.1021/Ja053895U |
0.695 |
|
| 2005 |
Yockel S, Wilson AK. Relativistic effects determined using the Douglas-Kroll contracted basis sets and correlation consistent basis sets with small-core relativistic pseudopotentials. The Journal of Chemical Physics. 122: 174310. PMID 15910035 DOI: 10.1063/1.1888571 |
0.828 |
|
| 2005 |
Mintz B, Wilson AK. Truncation of the correlation consistent basis sets: extension to third-row (Ga-Kr) molecules. The Journal of Chemical Physics. 122: 134106. PMID 15847454 DOI: 10.1063/1.1867412 |
0.814 |
|
| 2005 |
Wang NX, Wilson AK. Behaviour of density functionals with respect to basis set: II. Polarization consistent basis sets Molecular Physics. 103: 345-358. DOI: 10.1080/00268970512331317264 |
0.424 |
|
| 2005 |
Yockel S, Garg A, Wilson AK. The existence of FKrCF3, FKrSiF3, and FKrGeF3: A theoretical study Chemical Physics Letters. 411: 91-97. DOI: 10.1016/J.Cplett.2005.06.014 |
0.804 |
|
| 2005 |
Cundari TR, Arturo Ruiz Leza H, Grimes T, Steyl G, Waters A, Wilson AK. Calculation of the enthalpies of formation for transition metal complexes Chemical Physics Letters. 401: 58-61. DOI: 10.1016/J.Cplett.2004.11.021 |
0.372 |
|
| 2004 |
Wang NX, Wilson AK. The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets. The Journal of Chemical Physics. 121: 7632-46. PMID 15485223 DOI: 10.1063/1.1792071 |
0.77 |
|
| 2004 |
Mintz B, Lennox KP, Wilson AK. Truncation of the correlation consistent basis sets: an effective approach to the reduction of computational cost? The Journal of Chemical Physics. 121: 5629-34. PMID 15366986 DOI: 10.1063/1.1785145 |
0.794 |
|
| 2004 |
Yockel S, Mintz B, Wilson AK. Accurate energetics of small molecules containing third-row atoms Ga-Kr: a comparison of advanced ab initio and density functional theory. The Journal of Chemical Physics. 121: 60-77. PMID 15260523 DOI: 10.1063/1.1755675 |
0.846 |
|
| 2004 |
Sinha P, Boesch SE, Gu C, Wheeler RA, Wilson AK. Harmonic Vibrational Frequencies: Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets The Journal of Physical Chemistry A. 108: 9213-9217. DOI: 10.1021/Jp048233Q |
0.634 |
|
| 2004 |
Wilson AK, Dunning TH. The HSO-SOH Isomers Revisited: The Effect of Tight d Functions Journal of Physical Chemistry A. 108: 3129-3133. DOI: 10.1021/Jp037160S |
0.653 |
|
| 2004 |
Bell RD, Wilson AK. SO3 revisited: Impact of tight d augmented correlation consistent basis sets on atomization energy and structure Chemical Physics Letters. 394: 105-109. DOI: 10.1016/J.Cplett.2004.06.127 |
0.466 |
|
| 2004 |
Yockel S, Seals III JJ, Wilson AK. An ab initio study of the noble gas compound HKrCl Chemical Physics Letters. 393: 448-452. DOI: 10.1016/J.Cplett.2004.06.082 |
0.79 |
|
| 2003 |
Wilson AK, Dunning TH. SO2 revisited: Impact of tight d augmented correlation consistent basis sets on structure and energetics Journal of Chemical Physics. 119: 11712-11714. DOI: 10.1063/1.1624591 |
0.648 |
|
| 2003 |
Wang NX, Wilson AK. Effects of Basis Set Choice upon the Atomization Energy of the Second-Row Compounds SO2, CCl, and ClO2for B3LYP and B3PW91 The Journal of Physical Chemistry A. 107: 6720-6724. DOI: 10.1021/Jp0353791 |
0.471 |
|
| 2001 |
Dunning TH, Peterson KA, Wilson AK. Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited The Journal of Chemical Physics. 114: 9244-9253. DOI: 10.1063/1.1367373 |
0.642 |
|
| 1999 |
Van Mourik T, Wilson AK, Dunning TH. Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta Molecular Physics. 96: 529-547. DOI: 10.1080/00268979909482990 |
0.422 |
|
| 1999 |
Wilson AK, Woon DE, Peterson KA, Dunning TH. Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton The Journal of Chemical Physics. 110: 7667-7676. DOI: 10.1063/1.478678 |
0.392 |
|
| 1998 |
Guo Y, Wilson AK, Chabalowski CF, Thompson DL. A semiclassical study of tunneling effects in aziridine The Journal of Chemical Physics. 109: 9258-9262. DOI: 10.1063/1.477585 |
0.343 |
|
| 1998 |
Van Mourik T, Wilson AK, Peterson KA, Woon DE, Dunning TH. The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets Advances in Quantum Chemistry. 31: 105-135. DOI: 10.1016/S0065-3276(08)60185-9 |
0.621 |
|
| 1998 |
Halkier A, Helgaker T, Jørgensen P, Klopper W, Koch H, Olsen J, Wilson AK. Basis-set convergence in correlated calculations on Ne, N2, and H2O Chemical Physics Letters. 286: 243-252. DOI: 10.1016/S0009-2614(98)00111-0 |
0.632 |
|
| 1997 |
Wilson AK, Dunning TH. Benchmark calculations with correlated molecular wave functions. X. Comparison with "exact" MP2 calculations on Ne, HF, H2O, and N2 Journal of Chemical Physics. 106: 8718-8726. DOI: 10.1063/1.473932 |
0.668 |
|
| 1997 |
Peterson KA, Wilson AK, Woon DE, Dunning TH. Benchmark calculations with correlated molecular wave functions XII. Core correlation effects on the homonuclear diatomic molecules B2-F2 Theoretical Chemistry Accounts. 97: 251-259. DOI: 10.1007/S002140050259 |
0.639 |
|
| 1997 |
Wilson AK, Almlöf J. Møller-Plesset correlation energies in a localized orbital basis using a Laplace transform technique Theoretica Chimica Acta. 95: 49-62. DOI: 10.1007/Bf02329241 |
0.614 |
|
| 1996 |
Wilson AK, van Mourik T, Dunning TH. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon Journal of Molecular Structure: Theochem. 388: 339-349. DOI: 10.1016/S0166-1280(96)80048-0 |
0.304 |
|
| 1996 |
Wilson AK, Van Mourik T, Dunning TH. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon Journal of Molecular Structure: Theochem. 388: 339-349. DOI: 10.1016/S0166-1280(96)80048-0 |
0.675 |
|
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