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.
289 related articles for article (PubMed ID: 26592272)
1. Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O3, BeH2, and H4. Luo S; Truhlar DG J Chem Theory Comput; 2013 Dec; 9(12):5349-55. PubMed ID: 26592272 [TBL] [Abstract][Full Text] [Related]
2. Spin densities in two-component relativistic density functional calculations: noncollinear versus collinear approach. Van Wüllen C J Comput Chem; 2002 Jun; 23(8):779-85. PubMed ID: 12012354 [TBL] [Abstract][Full Text] [Related]
3. Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms. Xu X; Yang KR; Truhlar DG J Chem Theory Comput; 2014 May; 10(5):2070-84. PubMed ID: 26580534 [TBL] [Abstract][Full Text] [Related]
4. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems. Gagliardi L; Truhlar DG; Li Manni G; Carlson RK; Hoyer CE; Bao JL Acc Chem Res; 2017 Jan; 50(1):66-73. PubMed ID: 28001359 [TBL] [Abstract][Full Text] [Related]
5. Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations. Egidi F; Sun S; Goings JJ; Scalmani G; Frisch MJ; Li X J Chem Theory Comput; 2017 Jun; 13(6):2591-2603. PubMed ID: 28481542 [TBL] [Abstract][Full Text] [Related]
6. Second-order Kohn-Sham perturbation theory: correlation potential for atoms in a cavity. Jiang H; Engel E J Chem Phys; 2005 Dec; 123(22):224102. PubMed ID: 16375465 [TBL] [Abstract][Full Text] [Related]
7. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation. Isegawa M; Truhlar DG J Chem Phys; 2013 Apr; 138(13):134111. PubMed ID: 23574212 [TBL] [Abstract][Full Text] [Related]
8. Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes. Hapka M; Żuchowski PS; Szczęśniak MM; Chałasiński G J Chem Phys; 2012 Oct; 137(16):164104. PubMed ID: 23126692 [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]
10. Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials. Manz TA; Sholl DS J Chem Theory Comput; 2011 Dec; 7(12):4146-64. PubMed ID: 26598359 [TBL] [Abstract][Full Text] [Related]
11. Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed. Perdew JP; Ruzsinszky A; Constantin LA; Sun J; Csonka GI J Chem Theory Comput; 2009 Apr; 5(4):902-8. PubMed ID: 26609599 [TBL] [Abstract][Full Text] [Related]
12. Magnetic exchange couplings from noncollinear spin density functional perturbation theory. Peralta JE; Barone V J Chem Phys; 2008 Nov; 129(19):194107. PubMed ID: 19026045 [TBL] [Abstract][Full Text] [Related]
13. Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization. Laqua H; Kussmann J; Ochsenfeld C J Chem Phys; 2018 Mar; 148(12):121101. PubMed ID: 29604811 [TBL] [Abstract][Full Text] [Related]
14. Optimized unrestricted Kohn-Sham potentials from ab initio spin densities. Boguslawski K; Jacob CR; Reiher M J Chem Phys; 2013 Jan; 138(4):044111. PubMed ID: 23387572 [TBL] [Abstract][Full Text] [Related]
16. Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma. Lee J; Bertels LW; Small DW; Head-Gordon M Phys Rev Lett; 2019 Sep; 123(11):113001. PubMed ID: 31573235 [TBL] [Abstract][Full Text] [Related]
17. Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects. Peralta JE; Scuseria GE J Chem Phys; 2004 Apr; 120(13):5875-81. PubMed ID: 15267469 [TBL] [Abstract][Full Text] [Related]
19. 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]
20. The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules. Gritsenko OV; Baerends EJ J Chem Phys; 2004 May; 120(18):8364-72. PubMed ID: 15267759 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]