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.
4. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. Ghosh S; Sonnenberger AL; Hoyer CE; Truhlar DG; Gagliardi L J Chem Theory Comput; 2015 Aug; 11(8):3643-9. PubMed ID: 26574447 [TBL] [Abstract][Full Text] [Related]
5. Combining Wave Function Methods with Density Functional Theory for Excited States. Ghosh S; Verma P; Cramer CJ; Gagliardi L; Truhlar DG Chem Rev; 2018 Aug; 118(15):7249-7292. PubMed ID: 30044618 [TBL] [Abstract][Full Text] [Related]
6. Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory. Bao JL; Zhang X; Xu X; Truhlar DG Phys Chem Chem Phys; 2017 Feb; 19(8):5839-5854. PubMed ID: 28177019 [TBL] [Abstract][Full Text] [Related]
7. Multiconfiguration Pair-Density Functional Theory. Li Manni G; Carlson RK; Luo S; Ma D; Olsen J; Truhlar DG; Gagliardi L J Chem Theory Comput; 2014 Sep; 10(9):3669-80. PubMed ID: 26588512 [TBL] [Abstract][Full Text] [Related]
8. Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory. Zhou C; Hermes MR; Wu D; Bao JJ; Pandharkar R; King DS; Zhang D; Scott TR; Lykhin AO; Gagliardi L; Truhlar DG Chem Sci; 2022 Jul; 13(26):7685-7706. PubMed ID: 35865899 [TBL] [Abstract][Full Text] [Related]
9. Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics. Carlson RK; Li Manni G; Sonnenberger AL; Truhlar DG; Gagliardi L J Chem Theory Comput; 2015 Jan; 11(1):82-90. PubMed ID: 26574206 [TBL] [Abstract][Full Text] [Related]
11. Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms. Yu H; Truhlar DG J Chem Theory Comput; 2015 Jul; 11(7):2968-83. PubMed ID: 26575734 [TBL] [Abstract][Full Text] [Related]
12. Application of Multiconfiguration Pair-Density Functional Theory to the Diels-Alder Reaction. Mitchell EC; Scott TR; Bao JJ; Truhlar DG J Phys Chem A; 2022 Dec; 126(47):8834-8843. PubMed ID: 36383502 [TBL] [Abstract][Full Text] [Related]
13. Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs. Bao JL; Odoh SO; Gagliardi L; Truhlar DG J Chem Theory Comput; 2017 Feb; 13(2):616-626. PubMed ID: 28001390 [TBL] [Abstract][Full Text] [Related]
14. Effects of density functionals and dispersion interactions on geometries, bond energies and harmonic frequencies of EUX3 (E=N, P, CH; X=H, F, Cl). Pandey KK; Patidar P; Patidar SK; Vishwakarma R Spectrochim Acta A Mol Biomol Spectrosc; 2014 Dec; 133():846-55. PubMed ID: 25014545 [TBL] [Abstract][Full Text] [Related]
15. Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error. Bao JL; Wang Y; He X; Gagliardi L; Truhlar DG J Phys Chem Lett; 2017 Nov; 8(22):5616-5620. PubMed ID: 29090926 [TBL] [Abstract][Full Text] [Related]
16. The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations. Kozlowski PM; Kumar M; Piecuch P; Li W; Bauman NP; Hansen JA; Lodowski P; Jaworska M J Chem Theory Comput; 2012 Jun; 8(6):1870-94. PubMed ID: 26593822 [TBL] [Abstract][Full Text] [Related]
17. DFT, DLPNO-CCSD(T), and NEVPT2 benchmark study of the reaction between ferrocenium and trimethylphosphine. Chamkin AA; Serkova ES J Comput Chem; 2020 Oct; 41(28):2388-2397. PubMed ID: 32812657 [TBL] [Abstract][Full Text] [Related]
18. Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals. Bao JL; Sand A; Gagliardi L; Truhlar DG J Chem Theory Comput; 2016 Sep; 12(9):4274-83. PubMed ID: 27438755 [TBL] [Abstract][Full Text] [Related]
19. Self-Interaction Error in Density Functional Theory: An Appraisal. Bao JL; Gagliardi L; Truhlar DG J Phys Chem Lett; 2018 May; 9(9):2353-2358. PubMed ID: 29624392 [TBL] [Abstract][Full Text] [Related]
20. Potential energy curves and electronic structure of 3d transition metal hydrides and their cations. Goel S; Masunov AE J Chem Phys; 2008 Dec; 129(21):214302. PubMed ID: 19063556 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]