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.
368 related articles for article (PubMed ID: 27434184)
21. Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions. Keith TA; Frisch MJ J Phys Chem A; 2011 Nov; 115(45):12879-94. PubMed ID: 21780749 [TBL] [Abstract][Full Text] [Related]
22. (129)Xe chemical shift by the perturbational relativistic method: xenon fluorides. Lantto P; Vaara J J Chem Phys; 2007 Aug; 127(8):084312. PubMed ID: 17764253 [TBL] [Abstract][Full Text] [Related]
23. Relativistic effects in HgHe and HgXe CCSD(T) ground state potential curves. Low-density viscosity simulations of Hg:Xe mixture. Bučinský L; Biskupič S; Ilčin M; Lukeš V; Laurinc V J Comput Chem; 2011 Jan; 32(2):356-67. PubMed ID: 20662077 [TBL] [Abstract][Full Text] [Related]
24. Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals. Viñes F; Illas F J Comput Chem; 2017 Mar; 38(8):523-529. PubMed ID: 28074481 [TBL] [Abstract][Full Text] [Related]
26. Perturbative treatment of scalar-relativistic effects in coupled-cluster calculations of equilibrium geometries and harmonic vibrational frequencies using analytic second-derivative techniques. Michauk C; Gauss J J Chem Phys; 2007 Jul; 127(4):044106. PubMed ID: 17672680 [TBL] [Abstract][Full Text] [Related]
27. Direct perturbation theory in terms of energy derivatives: fourth-order relativistic corrections at the Hartree-Fock level. Stopkowicz S; Gauss J J Chem Phys; 2011 Feb; 134(6):064114. PubMed ID: 21322668 [TBL] [Abstract][Full Text] [Related]
28. Spin-orbit effects in optical spectra of gold-silver trimers. Shayeghi A; Pašteka LF; Götz DA; Schwerdtfeger P; Schäfer R Phys Chem Chem Phys; 2018 Apr; 20(14):9108-9114. PubMed ID: 29568829 [TBL] [Abstract][Full Text] [Related]
29. The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants. Cheng L; Stopkowicz S; Stanton JF; Gauss J J Chem Phys; 2012 Dec; 137(22):224302. PubMed ID: 23248998 [TBL] [Abstract][Full Text] [Related]
30. Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds. Moncho S; Autschbach J J Chem Theory Comput; 2010 Jan; 6(1):223-34. PubMed ID: 26614333 [TBL] [Abstract][Full Text] [Related]
31. A comparative density functional study of the low pressure phases of solid ZnX, CdX, and HgX: trends and relativistic effects. Biering S; Schwerdtfeger P J Chem Phys; 2012 Jan; 136(3):034504. PubMed ID: 22280764 [TBL] [Abstract][Full Text] [Related]
32. Fully Relativistic Calculations of Faraday and Nuclear Spin-Induced Optical Rotation in Xenon. Ikäläinen S; Lantto P; Vaara J J Chem Theory Comput; 2012 Jan; 8(1):91-8. PubMed ID: 26592871 [TBL] [Abstract][Full Text] [Related]
33. NMR Spin-Spin Coupling Constants Derived from Relativistic Four-Component DFT Theory-Analysis and Visualization. Komorovsky S; Jakubowska K; Świder P; Repisky M; Jaszuński M J Phys Chem A; 2020 Jun; 124(25):5157-5169. PubMed ID: 32460489 [TBL] [Abstract][Full Text] [Related]
34. Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra. Sinnecker S; Slep LD; Bill E; Neese F Inorg Chem; 2005 Apr; 44(7):2245-54. PubMed ID: 15792459 [TBL] [Abstract][Full Text] [Related]
35. Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects. Rinkevicius Z; de Almeida KJ; Oprea CI; Vahtras O; Ågren H; Ruud K J Chem Theory Comput; 2008 Nov; 4(11):1810-28. PubMed ID: 26620325 [TBL] [Abstract][Full Text] [Related]
36. An efficient implementation of two-component relativistic exact-decoupling methods for large molecules. Peng D; Middendorf N; Weigend F; Reiher M J Chem Phys; 2013 May; 138(18):184105. PubMed ID: 23676027 [TBL] [Abstract][Full Text] [Related]
37. Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E12(2-) Spherenes (E = Ge, Sn, Pb). Castro AC; Osorio E; Jiménez-Halla JO; Matito E; Tiznado W; Merino G J Chem Theory Comput; 2010 Sep; 6(9):2701-5. PubMed ID: 26616070 [TBL] [Abstract][Full Text] [Related]
38. PtF6(2-) dianion and its detachment spectrum: a fully relativistic study. Pernpointner M; Cederbaum LS J Chem Phys; 2007 Apr; 126(14):144310. PubMed ID: 17444715 [TBL] [Abstract][Full Text] [Related]
39. Electron correlation within the relativistic no-pair approximation. Almoukhalalati A; Knecht S; Jensen HJ; Dyall KG; Saue T J Chem Phys; 2016 Aug; 145(7):074104. PubMed ID: 27544084 [TBL] [Abstract][Full Text] [Related]
40. Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus model. Malkin E; Malkin I; Malkina OL; Malkin VG; Kaupp M Phys Chem Chem Phys; 2006 Sep; 8(35):4079-85. PubMed ID: 17028696 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]