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.
151 related articles for article (PubMed ID: 30876352)
1. Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method. Lang L; Neese F J Chem Phys; 2019 Mar; 150(10):104104. PubMed ID: 30876352 [TBL] [Abstract][Full Text] [Related]
2. Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods. Maganas D; Sottini S; Kyritsis P; Groenen EJ; Neese F Inorg Chem; 2011 Sep; 50(18):8741-54. PubMed ID: 21848258 [TBL] [Abstract][Full Text] [Related]
3. Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes. Singh SK; Atanasov M; Neese F J Chem Theory Comput; 2018 Sep; 14(9):4662-4677. PubMed ID: 30067364 [TBL] [Abstract][Full Text] [Related]
4. Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes. Atanasov M; Ganyushin D; Pantazis DA; Sivalingam K; Neese F Inorg Chem; 2011 Aug; 50(16):7460-77. PubMed ID: 21744845 [TBL] [Abstract][Full Text] [Related]
5. Calculating electron paramagnetic resonance g-matrices for triplet state molecules from multireference spin-orbit configuration interaction wave functions. Tatchen J; Kleinschmidt M; Marian CM J Chem Phys; 2009 Apr; 130(15):154106. PubMed ID: 19388735 [TBL] [Abstract][Full Text] [Related]
6. The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory. Lang L; Sivalingam K; Neese F J Chem Phys; 2020 Jan; 152(1):014109. PubMed ID: 31914736 [TBL] [Abstract][Full Text] [Related]
7. Electron-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts. Bora PL; Novotný J; Ruud K; Komorovsky S; Marek R J Chem Theory Comput; 2019 Jan; 15(1):201-214. PubMed ID: 30485092 [TBL] [Abstract][Full Text] [Related]
8. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy. Roemelt M; Maganas D; DeBeer S; Neese F J Chem Phys; 2013 May; 138(20):204101. PubMed ID: 23742448 [TBL] [Abstract][Full Text] [Related]
9. Investigating magnetostructural correlations in the pseudooctahedral trans-[Ni(II){(OPPh2)(EPPh2)N}2(sol)2] complexes (E = S, Se; sol = DMF, THF) by magnetometry, HFEPR, and ab initio quantum chemistry. Maganas D; Krzystek J; Ferentinos E; Whyte AM; Robertson N; Psycharis V; Terzis A; Neese F; Kyritsis P Inorg Chem; 2012 Jul; 51(13):7218-31. PubMed ID: 22697407 [TBL] [Abstract][Full Text] [Related]
10. Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory. Pierloot K; Phung QM; Domingo A J Chem Theory Comput; 2017 Feb; 13(2):537-553. PubMed ID: 28005368 [TBL] [Abstract][Full Text] [Related]
11. Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches. Duboc C; Ganyushin D; Sivalingam K; Collomb MN; Neese F J Phys Chem A; 2010 Oct; 114(39):10750-8. PubMed ID: 20828179 [TBL] [Abstract][Full Text] [Related]
12. Magnetic exchange and valence delocalization in a mixed valence [Fe Atanasov M; Spiller N; Neese F Phys Chem Chem Phys; 2022 Sep; 24(35):20760-20775. PubMed ID: 36043991 [TBL] [Abstract][Full Text] [Related]
13. Relativistic Approximations to Paramagnetic NMR Chemical Shift and Shielding Anisotropy in Transition Metal Systems. Rouf SA; Mareš J; Vaara J J Chem Theory Comput; 2017 Aug; 13(8):3731-3745. PubMed ID: 28636359 [TBL] [Abstract][Full Text] [Related]
14. A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors. Ganyushin D; Neese F J Chem Phys; 2013 Mar; 138(10):104113. PubMed ID: 23514471 [TBL] [Abstract][Full Text] [Related]
15. 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]
16. SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules. Kleinschmidt M; Tatchen J; Marian CM J Chem Phys; 2006 Mar; 124(12):124101. PubMed ID: 16599656 [TBL] [Abstract][Full Text] [Related]
17. Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory. Zhou C; Wu D; Gagliardi L; Truhlar DG J Chem Theory Comput; 2021 Aug; 17(8):5050-5063. PubMed ID: 34338523 [TBL] [Abstract][Full Text] [Related]
18. Zero-Field Splitting Parameters from Four-Component Relativistic Methods. Reynolds RD; Shiozaki T J Chem Theory Comput; 2019 Mar; 15(3):1560-1571. PubMed ID: 30689942 [TBL] [Abstract][Full Text] [Related]
19. Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory. Lang L; Atanasov M; Neese F J Phys Chem A; 2020 Feb; 124(5):1025-1037. PubMed ID: 31977214 [TBL] [Abstract][Full Text] [Related]
20. Mechanism of L Maganas D; Kowalska JK; Van Stappen C; DeBeer S; Neese F J Chem Phys; 2020 Mar; 152(11):114107. PubMed ID: 32199419 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]