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.
154 related articles for article (PubMed ID: 30524069)
1. Beyond Koopmans' theorem: electron binding energies in disordered materials. Muchová E; Slavíček P J Phys Condens Matter; 2019 Jan; 31(4):043001. PubMed ID: 30524069 [TBL] [Abstract][Full Text] [Related]
2. Koopmans' theorem in the ROHF method: canonical form for the Hartree-Fock Hamiltonian. Plakhutin BN; Gorelik EV; Breslavskaya NN J Chem Phys; 2006 Nov; 125(20):204110. PubMed ID: 17144693 [TBL] [Abstract][Full Text] [Related]
3. Long-range corrected functionals satisfy Koopmans' theorem: calculation of correlation and relaxation energies. Kar R; Song JW; Hirao K J Comput Chem; 2013 Apr; 34(11):958-64. PubMed ID: 23299544 [TBL] [Abstract][Full Text] [Related]
4. Calculating High Energy Charge Transfer States Using Optimally Tuned Range-Separated Hybrid Functionals. Manna AK; Lee MH; McMahon KL; Dunietz BD J Chem Theory Comput; 2015 Mar; 11(3):1110-7. PubMed ID: 26579761 [TBL] [Abstract][Full Text] [Related]
5. First-principles redox energy estimates under the condition of satisfying the general form of Koopmans' theorem: An atomistic study of aqueous iron. Shirani J; Farraj SA; Yuan S; Bevan KH J Chem Phys; 2022 Nov; 157(18):184110. PubMed ID: 36379797 [TBL] [Abstract][Full Text] [Related]
6. Koopmans'-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals. Hirao K; Bae HS; Song JW; Chan B J Phys Chem A; 2021 Apr; 125(16):3489-3502. PubMed ID: 33874719 [TBL] [Abstract][Full Text] [Related]
7. Tuned range separated hybrid functionals for solvated low bandgap oligomers. de Queiroz TB; Kümmel S J Chem Phys; 2015 Jul; 143(3):034101. PubMed ID: 26203008 [TBL] [Abstract][Full Text] [Related]
8. Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional. Tamblyn I; Refaely-Abramson S; Neaton JB; Kronik L J Phys Chem Lett; 2014 Aug; 5(15):2734-41. PubMed ID: 26277972 [TBL] [Abstract][Full Text] [Related]
9. Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals. Bhandari S; Cheung MS; Geva E; Kronik L; Dunietz BD J Chem Theory Comput; 2018 Dec; 14(12):6287-6294. PubMed ID: 30444365 [TBL] [Abstract][Full Text] [Related]
10. Shedding Light on the Accuracy of Optimally Tuned Range-Separated Approximations for Evaluating Oxidation Potentials. Alipour M; Mohseni S J Phys Chem A; 2017 Jun; 121(21):4189-4201. PubMed ID: 28513157 [TBL] [Abstract][Full Text] [Related]
11. On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling. do Couto PC; Hollas D; Slavíček P J Chem Theory Comput; 2015 Jul; 11(7):3234-44. PubMed ID: 26575760 [TBL] [Abstract][Full Text] [Related]
12. Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional. Egger DA; Weissman S; Refaely-Abramson S; Sharifzadeh S; Dauth M; Baer R; Kümmel S; Neaton JB; Zojer E; Kronik L J Chem Theory Comput; 2014 May; 10(5):1934-1952. PubMed ID: 24839410 [TBL] [Abstract][Full Text] [Related]
14. Koopmans' theorem in the restricted open-shell Hartree-Fock method. 1. A variational approach. Plakhutin BN; Davidson ER J Phys Chem A; 2009 Nov; 113(45):12386-95. PubMed ID: 19459641 [TBL] [Abstract][Full Text] [Related]
15. Screened optimally tuned range separated hybrid functional for solvated low bandgap molecular systems. Dantas Filho RV; de Queiroz TB J Chem Phys; 2024 Jul; 161(3):. PubMed ID: 39007381 [TBL] [Abstract][Full Text] [Related]
16. Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach. Anderson LN; Oviedo MB; Wong BM J Chem Theory Comput; 2017 Apr; 13(4):1656-1666. PubMed ID: 28339200 [TBL] [Abstract][Full Text] [Related]
17. Performance of Range Separated Density Functional in Solvent Continuum: Tuning Long-range Hartree-Fock Exchange for Improved Orbital Energies. Boruah A; Borpuzari MP; Kar R J Comput Chem; 2020 Feb; 41(4):295-304. PubMed ID: 31713251 [TBL] [Abstract][Full Text] [Related]
18. Singlet fission relevant energetics from optimally tuned range-separated hybrids. Alipour M; Safari Z Phys Chem Chem Phys; 2020 Dec; 22(46):27060-27076. PubMed ID: 33215617 [TBL] [Abstract][Full Text] [Related]