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.
223 related articles for article (PubMed ID: 29906105)
21. 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]
22. 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]
23. Electron correlation and relativistic effects in atomic structure calculations of the thorium atom. Roy SK; Prasad R; Chandra P J Chem Phys; 2011 Jun; 134(23):234302. PubMed ID: 21702551 [TBL] [Abstract][Full Text] [Related]
24. All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects. Kondo Y; Kobayashi M; Akama T; Noro T; Taketsugu T J Comput Chem; 2018 Jun; 39(16):964-972. PubMed ID: 29380861 [TBL] [Abstract][Full Text] [Related]
25. Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexes. Zein S; Neese F J Phys Chem A; 2008 Aug; 112(34):7976-83. PubMed ID: 18681414 [TBL] [Abstract][Full Text] [Related]
26. 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]
27. Analytical energy gradients for second-order multireference perturbation theory using density fitting. Győrffy W; Shiozaki T; Knizia G; Werner HJ J Chem Phys; 2013 Mar; 138(10):104104. PubMed ID: 23514462 [TBL] [Abstract][Full Text] [Related]
28. 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]
29. Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: theory and test calculations of second order approximation. Chen Z; Hoffmann MR J Chem Phys; 2012 Jul; 137(1):014108. PubMed ID: 22779638 [TBL] [Abstract][Full Text] [Related]
30. Relativistic internally contracted multireference electron correlation methods. Shiozaki T; Mizukami W J Chem Theory Comput; 2015 Oct; 11(10):4733-9. PubMed ID: 26574262 [TBL] [Abstract][Full Text] [Related]
31. Embedded Multireference Coupled Cluster Theory. Coughtrie DJ; Giereth R; Kats D; Werner HJ; Köhn A J Chem Theory Comput; 2018 Feb; 14(2):693-709. PubMed ID: 29345927 [TBL] [Abstract][Full Text] [Related]
32. Global ab initio potential energy surfaces for the O2(3Σg-)+O2(3Σg-) interaction. Bartolomei M; Carmona-Novillo E; Hernández MI; Campos-Martínez J; Hernández-Lamoneda R J Chem Phys; 2010 Sep; 133(12):124311. PubMed ID: 20886936 [TBL] [Abstract][Full Text] [Related]
33. 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]
34. MRCI study on electronic spectrum of 13 electronic states of SiP molecule. Shi D; Xing W; Liu H; Sun J; Zhu Z Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov; 97():536-45. PubMed ID: 22842348 [TBL] [Abstract][Full Text] [Related]
35. Toward Accurate Spin-Orbit Splittings from Relativistic Multireference Electronic Structure Theory. Zhao Z; Evangelista FA J Phys Chem Lett; 2024 Jul; 15(28):7103-7110. PubMed ID: 38954768 [TBL] [Abstract][Full Text] [Related]
36. Electronic structure and spin coupling of the manganese dimer: The state of the art of ab initio approach. Buchachenko AA; Chałasiński G; Szcześniak MM J Chem Phys; 2010 Jan; 132(2):024312. PubMed ID: 20095679 [TBL] [Abstract][Full Text] [Related]
37. Ab initio composite strategies and multireference approaches for lanthanide sulfides and selenides. S Almeida NM; Melin TRL; North SC; Welch BK; Wilson AK J Chem Phys; 2022 Jul; 157(2):024105. PubMed ID: 35840393 [TBL] [Abstract][Full Text] [Related]
38. Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H Zhao Q; Zhang X; Martirez JMP; Carter EA J Chem Theory Comput; 2020 Nov; 16(11):7078-7088. PubMed ID: 33079552 [TBL] [Abstract][Full Text] [Related]
39. Radial correlation effects on interconfigurational excitations at the end of the lanthanide series: a restricted active space second order perturbation study of Yb2+ and SrCl2:Yb2+. Barandiarán Z; Seijo L J Chem Phys; 2013 Feb; 138(7):074102. PubMed ID: 23444992 [TBL] [Abstract][Full Text] [Related]
40. Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis. Mooßen O; Dolg M J Phys Chem A; 2016 Jun; 120(22):3966-74. PubMed ID: 27203481 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]