476 related articles for article (PubMed ID: 29420033)
1. Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF
Verma P; Varga Z; Truhlar DG
J Phys Chem A; 2018 Mar; 122(9):2563-2579. PubMed ID: 29420033
[TBL] [Abstract][Full Text] [Related]
2. Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe
Varga Z; Verma P; Truhlar DG
J Am Chem Soc; 2017 Sep; 139(36):12569-12578. PubMed ID: 28809102
[TBL] [Abstract][Full Text] [Related]
3. Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory.
Zhang D; Truhlar DG
J Chem Theory Comput; 2020 Jul; 16(7):4416-4428. PubMed ID: 32525690
[TBL] [Abstract][Full Text] [Related]
4. A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes.
Hajgató B; Szieberth D; Geerlings P; De Proft F; Deleuze MS
J Chem Phys; 2009 Dec; 131(22):224321. PubMed ID: 20001050
[TBL] [Abstract][Full Text] [Related]
5. Spin-Orbit Coupling Changes the Identity of the Hyper-Open-Shell Ground State of Ce
Ning J; Truhlar DG
J Chem Theory Comput; 2021 Mar; 17(3):1421-1434. PubMed ID: 33576629
[TBL] [Abstract][Full Text] [Related]
6. Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals.
Bao JJ; Truhlar DG
J Chem Theory Comput; 2019 Oct; 15(10):5308-5318. PubMed ID: 31411880
[TBL] [Abstract][Full Text] [Related]
7. Unrestricted prescriptions for open-shell singlet diradicals: using economical ab initio and density functional theory to calculate singlet-triplet gaps and bond dissociation curves.
Ess DH; Cook TC
J Phys Chem A; 2012 May; 116(20):4922-9. PubMed ID: 22578025
[TBL] [Abstract][Full Text] [Related]
8. The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.
Ramírez-Solís A; Poteau R; Daudey JP
J Chem Phys; 2006 Jan; 124(3):034307. PubMed ID: 16438583
[TBL] [Abstract][Full Text] [Related]
9. Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?
Drabik G; Szklarzewicz J; Radoń M
Phys Chem Chem Phys; 2021 Jan; 23(1):151-172. PubMed ID: 33313617
[TBL] [Abstract][Full Text] [Related]
10. Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.
Verma P; Varga Z; Klein JEMN; Cramer CJ; Que L; Truhlar DG
Phys Chem Chem Phys; 2017 May; 19(20):13049-13069. PubMed ID: 28484765
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects.
Radoń M; Gąssowska K; Szklarzewicz J; Broclawik E
J Chem Theory Comput; 2016 Apr; 12(4):1592-605. PubMed ID: 26990105
[TBL] [Abstract][Full Text] [Related]
13. The electronic structure of oxo-Mn(salen): single-reference and multireference approaches.
Sears JS; Sherrill CD
J Chem Phys; 2006 Apr; 124(14):144314. PubMed ID: 16626203
[TBL] [Abstract][Full Text] [Related]
14. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions.
Li Z; Liu W
J Chem Theory Comput; 2016 Jan; 12(1):238-60. PubMed ID: 26672389
[TBL] [Abstract][Full Text] [Related]
15. Quantum chemical study of the electronic structure of NiCH2 + in its ground state and low-lying electronic excited states.
Villaume S; Daniel C; Strich A; Perera SA; Bartlett RJ
J Chem Phys; 2005 Jan; 122(4):44313. PubMed ID: 15740254
[TBL] [Abstract][Full Text] [Related]
16. Quantum Chemical Investigation of Light-Activated Spin State Change in Pyrene Coupled to Oxoverdazyl Radical Center.
Sadhukhan T; Datta A; Datta SN
J Phys Chem A; 2015 Sep; 119(35):9414-24. PubMed ID: 26291476
[TBL] [Abstract][Full Text] [Related]
17. Density functionals with broad applicability in chemistry.
Zhao Y; Truhlar DG
Acc Chem Res; 2008 Feb; 41(2):157-67. PubMed ID: 18186612
[TBL] [Abstract][Full Text] [Related]
18. Low-lying quartet electronic states of nitrogen dioxide.
Bera PP; Yamaguchi Y; Schaefer HF
J Chem Phys; 2007 Nov; 127(17):174303. PubMed ID: 17994814
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. 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]
[Next] [New Search]