These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
135 related articles for article (PubMed ID: 32150400)
1. Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiments and Benchmark Quantum Chemical Calculations. Li G; Rudshteyn B; Shee J; Weber JL; Coskun D; Bochevarov AD; Friesner RA J Chem Theory Comput; 2020 Apr; 16(4):2109-2123. PubMed ID: 32150400 [TBL] [Abstract][Full Text] [Related]
2. Localized orbital corrections for the calculation of ionization potentials and electron affinities in density functional theory. Knoll EH; Friesner RA J Phys Chem B; 2006 Sep; 110(38):18787-802. PubMed ID: 16986869 [TBL] [Abstract][Full Text] [Related]
3. A localized orbital analysis of the thermochemical errors in hybrid density functional theory: achieving chemical accuracy via a simple empirical correction scheme. Friesner RA; Knoll EH; Cao Y J Chem Phys; 2006 Sep; 125(12):124107. PubMed ID: 17014166 [TBL] [Abstract][Full Text] [Related]
4. Accurate Prediction of Adiabatic Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning. Dandu NK; Ward L; Assary RS; Redfern PC; Curtiss LA J Phys Chem A; 2023 Jul; 127(28):5914-5920. PubMed ID: 37406209 [TBL] [Abstract][Full Text] [Related]
5. Localized orbital corrections for the calculation of barrier heights in density functional theory. Hall ML; Goldfeld DA; Bochevarov AD; Friesner RA J Chem Theory Comput; 2009 Nov; 5(11):2996-3009. PubMed ID: 20161583 [TBL] [Abstract][Full Text] [Related]
6. Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions. Goldfeld DA; Bochevarov AD; Friesner RA J Chem Phys; 2008 Dec; 129(21):214105. PubMed ID: 19063542 [TBL] [Abstract][Full Text] [Related]
7. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals? Xu X; Zhang W; Tang M; Truhlar DG J Chem Theory Comput; 2015 May; 11(5):2036-52. PubMed ID: 26574408 [TBL] [Abstract][Full Text] [Related]
8. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies. McKechnie S; Booth GH; Cohen AJ; Cole JM J Chem Phys; 2015 May; 142(19):194114. PubMed ID: 26001454 [TBL] [Abstract][Full Text] [Related]
9. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost. Schwabe T; Grimme S Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790 [TBL] [Abstract][Full Text] [Related]
10. Performance of quantum Monte Carlo for calculating molecular bond lengths. Cleland DM; Per MC J Chem Phys; 2016 Mar; 144(12):124108. PubMed ID: 27036428 [TBL] [Abstract][Full Text] [Related]
11. On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules. Shee J; Rudshteyn B; Arthur EJ; Zhang S; Reichman DR; Friesner RA J Chem Theory Comput; 2019 Apr; 15(4):2346-2358. PubMed ID: 30883110 [TBL] [Abstract][Full Text] [Related]
12. Theoretical determination of the standard reduction potentials of pheophytin-a in N,N-dimethyl formamide and membrane. Mehta N; Datta SN J Phys Chem B; 2007 Jun; 111(25):7210-7. PubMed ID: 17536851 [TBL] [Abstract][Full Text] [Related]
13. Calculation of ionization potentials of small molecules: a comparative study of different methods. Lemierre V; Chrostowska A; Dargelos A; Chermette H J Phys Chem A; 2005 Sep; 109(37):8348-55. PubMed ID: 16834226 [TBL] [Abstract][Full Text] [Related]
14. Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set. Colonna N; Nguyen NL; Ferretti A; Marzari N J Chem Theory Comput; 2019 Mar; 15(3):1905-1914. PubMed ID: 30640457 [TBL] [Abstract][Full Text] [Related]
15. A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo. Cleland DM; Booth GH; Alavi A J Chem Phys; 2011 Jan; 134(2):024112. PubMed ID: 21241085 [TBL] [Abstract][Full Text] [Related]
16. Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar-phosphate backbone and their comparison with modern density functional theory. Mládek A; Krepl M; Svozil D; Cech P; Otyepka M; Banáš P; Zgarbová M; Jurečka P; Sponer J Phys Chem Chem Phys; 2013 May; 15(19):7295-310. PubMed ID: 23575975 [TBL] [Abstract][Full Text] [Related]
17. Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds. Sviatenko LK; Gorb L; Hill FC; Leszczynski J J Comput Chem; 2013 May; 34(13):1094-100. PubMed ID: 23335274 [TBL] [Abstract][Full Text] [Related]
18. Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods. Dempwolff AL; Hodecker M; Dreuw A J Chem Phys; 2022 Feb; 156(5):054114. PubMed ID: 35135273 [TBL] [Abstract][Full Text] [Related]
19. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach. Sun YY; Kim YH; Lee K; Zhang SB J Chem Phys; 2008 Oct; 129(15):154102. PubMed ID: 19045171 [TBL] [Abstract][Full Text] [Related]
20. Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems. Otero-de-la-Roza A; DiLabio GA J Chem Theory Comput; 2020 Jul; 16(7):4176-4191. PubMed ID: 32470304 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]