386 related articles for article (PubMed ID: 12012356)
1. Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators.
Kaupp M; Reviakine R; Malkina OL; Arbuznikov A; Schimmelpfennig B; Malkin VG
J Comput Chem; 2002 Jun; 23(8):794-803. PubMed ID: 12012356
[TBL] [Abstract][Full Text] [Related]
2. Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory.
Arbuznikov AV; Vaara J; Kaupp M
J Chem Phys; 2004 Feb; 120(5):2127-39. PubMed ID: 15268351
[TBL] [Abstract][Full Text] [Related]
3. Computational studies of electron paramagnetic resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small and medium-sized systems.
Fritscher J; Hrobarik P; Kaupp M
J Phys Chem B; 2007 May; 111(17):4616-29. PubMed ID: 17408258
[TBL] [Abstract][Full Text] [Related]
4. Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands.
Remenyi C; Kaupp M
J Am Chem Soc; 2005 Aug; 127(32):11399-413. PubMed ID: 16089469
[TBL] [Abstract][Full Text] [Related]
5. Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin.
Remenyi C; Munzarova ML; Kaupp M
J Phys Chem B; 2005 Mar; 109(9):4227-33. PubMed ID: 16851485
[TBL] [Abstract][Full Text] [Related]
6. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
Ramírez-Solís A; Poteau R; Vela A; Daudey JP
J Chem Phys; 2005 Apr; 122(16):164306. PubMed ID: 15945683
[TBL] [Abstract][Full Text] [Related]
7. Calculation of electronic g-tensors using coupled cluster theory.
Gauss J; Kállay M; Neese F
J Phys Chem A; 2009 Oct; 113(43):11541-9. PubMed ID: 19848425
[TBL] [Abstract][Full Text] [Related]
8. Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes.
Hrobárik P; Reviakine R; Arbuznikov AV; Malkina OL; Malkin VG; Köhler FH; Kaupp M
J Chem Phys; 2007 Jan; 126(2):024107. PubMed ID: 17228943
[TBL] [Abstract][Full Text] [Related]
9. Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects.
Gohr S; Hrobárik P; Repiský M; Komorovský S; Ruud K; Kaupp M
J Phys Chem A; 2015 Dec; 119(51):12892-905. PubMed ID: 26636191
[TBL] [Abstract][Full Text] [Related]
10. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
Schultz NE; Zhao Y; Truhlar DG
J Phys Chem A; 2005 May; 109(19):4388-403. PubMed ID: 16833770
[TBL] [Abstract][Full Text] [Related]
11. Relativistic two-component calculations of electronic g-tensors that include spin polarization.
Malkin I; Malkina OL; Malkin VG; Kaupp M
J Chem Phys; 2005 Dec; 123(24):244103. PubMed ID: 16396530
[TBL] [Abstract][Full Text] [Related]
12. Density functionals for inorganometallic and organometallic chemistry.
Schultz NE; Zhao Y; Truhlar DG
J Phys Chem A; 2005 Dec; 109(49):11127-43. PubMed ID: 16331896
[TBL] [Abstract][Full Text] [Related]
13. Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.
Holland JP; Green JC
J Comput Chem; 2010 Apr; 31(5):1008-14. PubMed ID: 19777596
[TBL] [Abstract][Full Text] [Related]
14. Computational studies of EPR parameters for paramagnetic molybdenum complexes. II. Larger MoV systems relevant to molybdenum enzymes.
Fritscher J; Hrobárik P; Kaupp M
Inorg Chem; 2007 Oct; 46(20):8146-61. PubMed ID: 17725345
[TBL] [Abstract][Full Text] [Related]
15. Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound.
Sinnecker S; Neese F; Noodleman L; Lubitz W
J Am Chem Soc; 2004 Mar; 126(8):2613-22. PubMed ID: 14982471
[TBL] [Abstract][Full Text] [Related]
16. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.
Fouqueau A; Casida ME; Lawson Daku LM; Hauser A; Neese F
J Chem Phys; 2005 Jan; 122(4):44110. PubMed ID: 15740238
[TBL] [Abstract][Full Text] [Related]
17. Density-functional calculations of relativistic spin-orbit effects on nuclear magnetic shielding in paramagnetic molecules.
Pennanen TO; Vaara J
J Chem Phys; 2005 Nov; 123(17):174102. PubMed ID: 16375512
[TBL] [Abstract][Full Text] [Related]
18. Performance of density functionals for first row transition metal systems.
Jensen KP; Roos BO; Ryde U
J Chem Phys; 2007 Jan; 126(1):014103. PubMed ID: 17212486
[TBL] [Abstract][Full Text] [Related]
19. Local hybrid functionals: an assessment for thermochemical kinetics.
Kaupp M; Bahmann H; Arbuznikov AV
J Chem Phys; 2007 Nov; 127(19):194102. PubMed ID: 18035874
[TBL] [Abstract][Full Text] [Related]
20. Density functional study of EPR parameters and spin-density distribution of azurin and other blue copper proteins.
Remenyi C; Reviakine R; Kaupp M
J Phys Chem B; 2007 Jul; 111(28):8290-304. PubMed ID: 17592871
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
