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.
22. Ab initio electronic and magnetic structure in La(0.66)Sr(0.33)MnO(3): strain and correlation effects. Ma C; Yang Z; Picozzi S J Phys Condens Matter; 2006 Aug; 18(32):7717-28. PubMed ID: 21690882 [TBL] [Abstract][Full Text] [Related]
23. Ab initio study of TaON, an active photocatalyst under visible light irradiation. Reshak AH Phys Chem Chem Phys; 2014 Jun; 16(22):10558-65. PubMed ID: 24740793 [TBL] [Abstract][Full Text] [Related]
24. Lithium adsorption on graphite from density functional theory calculations. Valencia F; Romero AH; Ancilotto F; Silvestrelli PL J Phys Chem B; 2006 Aug; 110(30):14832-41. PubMed ID: 16869593 [TBL] [Abstract][Full Text] [Related]
25. Charge, orbital and spin ordering in multiferroic BiMn2O5: density functional theory calculations. Li N; Yao K; Gao G; Sun Z; Li L Phys Chem Chem Phys; 2011 May; 13(20):9418-24. PubMed ID: 21479323 [TBL] [Abstract][Full Text] [Related]
26. X-ray photoelectron spectrum and electronic properties of a noncentrosymmetric chalcopyrite compound HgGa(2)S(4): LDA, GGA, and EV-GGA. Reshak AH; Khenata R; Kityk IV; Plucinski KJ; Auluck S J Phys Chem B; 2009 Apr; 113(17):5803-8. PubMed ID: 19344138 [TBL] [Abstract][Full Text] [Related]
27. Ground-state and spin-wave dynamics in brownmillerite SrCoO(2.5)--a combined hybrid functional and LSDA + U study. Mitra C; Fishman RS; Okamoto S; Lee HN; Reboredo FA J Phys Condens Matter; 2014 Jan; 26(3):036004. PubMed ID: 24355828 [TBL] [Abstract][Full Text] [Related]
28. Mechanism of linear and nonlinear optical properties of the urea crystal family. Luo SJ; Yang JT; Du WF; Laref A J Phys Chem A; 2011 May; 115(20):5192-200. PubMed ID: 21526856 [TBL] [Abstract][Full Text] [Related]
29. DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs. Arroyo-de Dompablo ME; Morales-García A; Taravillo M J Chem Phys; 2011 Aug; 135(5):054503. PubMed ID: 21823708 [TBL] [Abstract][Full Text] [Related]
30. The electronic structure of UCoGe by ab initio calculations and XPS experiment. Samsel-Czekała M; Elgazzar S; Oppeneer PM; Talik E; Walerczyk W; Troć R J Phys Condens Matter; 2010 Jan; 22(1):015503. PubMed ID: 21386229 [TBL] [Abstract][Full Text] [Related]
31. 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]
32. Theoretical investigation of the electronic properties, and first and second harmonic generation for cadmium chalcogenide. Reshak AH J Chem Phys; 2006 Mar; 124(10):104707. PubMed ID: 16542097 [TBL] [Abstract][Full Text] [Related]
34. Ab initio calculation of the electronic band structure, density of states and optical properties of alpha-2-methyl-1-nitroisothiourea. Reshak AH; Stys D; Auluck S; Kityk IV J Phys Chem B; 2009 Sep; 113(38):12648-54. PubMed ID: 19722528 [TBL] [Abstract][Full Text] [Related]
35. Giant magneto optical properties in the double perovskites Ba Guenez W; Bouguerra A; Touaibia I; Chemam F J Phys Condens Matter; 2022 Oct; 34(50):. PubMed ID: 36215952 [TBL] [Abstract][Full Text] [Related]
36. Electronic structure, X-ray absorption, and optical spectroscopy of LaCoO(3) in the ground-state and excited-states. Laref A; Laref S; Bin-Omran S J Comput Chem; 2012 Mar; 33(6):673-84. PubMed ID: 22173969 [TBL] [Abstract][Full Text] [Related]
37. Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N. Reshak AH; Auluck S; Kityk IV J Phys Chem B; 2011 Apr; 115(13):3363-70. PubMed ID: 21405030 [TBL] [Abstract][Full Text] [Related]
38. Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO. Rössler N; Kotsis K; Staemmler V Phys Chem Chem Phys; 2006 Feb; 8(6):697-706. PubMed ID: 16482309 [TBL] [Abstract][Full Text] [Related]
39. Coulomb interaction parameters in bcc iron: an LDA+DMFT study. Belozerov AS; Anisimov VI J Phys Condens Matter; 2014 Sep; 26(37):375601. PubMed ID: 25156797 [TBL] [Abstract][Full Text] [Related]
40. Optimization of magneto-optical Kerr setup: analyzing experimental assemblies using Jones matrix formalism. Polisetty S; Scheffler J; Sahoo S; Wang Y; Mukherjee T; He X; Binek Ch Rev Sci Instrum; 2008 May; 79(5):055107. PubMed ID: 18513092 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]