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.
2. Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria. Castleton CW; Kullgren J; Hermansson K J Chem Phys; 2007 Dec; 127(24):244704. PubMed ID: 18163692 [TBL] [Abstract][Full Text] [Related]
3. Time-dependent density functional theory calculations for core-excited states: assessment of standard exchange-correlation functionals and development of a novel hybrid functional. Nakata A; Imamura Y; Otsuka T; Nakai H J Chem Phys; 2006 Mar; 124(9):94105. PubMed ID: 16526843 [TBL] [Abstract][Full Text] [Related]
4. On the prediction of the crystal and electronic structure of mixed-valence materials by periodic density functional calculations: the case of Prussian Blue. Wojdeł JC; Moreira Ide P; Bromley ST; Illas F J Chem Phys; 2008 Jan; 128(4):044713. PubMed ID: 18247987 [TBL] [Abstract][Full Text] [Related]
5. Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride. Diaconu CV; Cho AE; Doll JD; Freeman DL J Chem Phys; 2004 Nov; 121(20):10026-40. PubMed ID: 15549878 [TBL] [Abstract][Full Text] [Related]
6. Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional. Hay PJ; Martin RL; Uddin J; Scuseria GE J Chem Phys; 2006 Jul; 125(3):34712. PubMed ID: 16863378 [TBL] [Abstract][Full Text] [Related]
7. Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals. Labat F; Baranek P; Domain C; Minot C; Adamo C J Chem Phys; 2007 Apr; 126(15):154703. PubMed ID: 17461655 [TBL] [Abstract][Full Text] [Related]
8. Evaluation of basis sets with 11-electron analytic effective core potentials of gold for modeling molecular electronic devices. Hou S; Li R; Qian Z; Zhang J; Shen Z; Zhao X; Xue Z J Phys Chem A; 2005 Sep; 109(37):8356-60. PubMed ID: 16834227 [TBL] [Abstract][Full Text] [Related]
9. Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4. De la Pierre M; Orlando R; Maschio L; Doll K; Ugliengo P; Dovesi R J Comput Chem; 2011 Jul; 32(9):1775-84. PubMed ID: 21469154 [TBL] [Abstract][Full Text] [Related]
10. Density functional theory calculations of optical rotation: employment of ADZP and its comparison with other basis sets. Neto AC; Jorge FE Chirality; 2007 Jan; 19(1):67-73. PubMed ID: 17089343 [TBL] [Abstract][Full Text] [Related]
11. Why does the B3LYP hybrid functional fail for metals? Paier J; Marsman M; Kresse G J Chem Phys; 2007 Jul; 127(2):024103. PubMed ID: 17640115 [TBL] [Abstract][Full Text] [Related]
12. Comparative theoretical investigation of the vertical excitation energies and the electronic structure of [MoVOCl4]-: influence of basis set and geometry. Nemykin VN; Basu P Inorg Chem; 2003 Jun; 42(13):4046-56. PubMed ID: 12817960 [TBL] [Abstract][Full Text] [Related]
13. Performance of plane-wave-based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems. Rivero P; Loschen C; Moreira Ide P; Illas F J Comput Chem; 2009 Nov; 30(14):2316-26. PubMed ID: 19291765 [TBL] [Abstract][Full Text] [Related]
14. Charge distribution near bulk oxygen vacancies in cerium oxides. Shoko E; Smith MF; McKenzie RH J Phys Condens Matter; 2010 Jun; 22(22):223201. PubMed ID: 21393738 [TBL] [Abstract][Full Text] [Related]
15. 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 the hexaquoferrous cation [Fe(H2O)6]2+. Fouqueau A; Mer S; Casida ME; Lawson Daku LM; Hauser A; Mineva T; Neese F J Chem Phys; 2004 May; 120(20):9473-86. PubMed ID: 15267959 [TBL] [Abstract][Full Text] [Related]
16. Exploring Ce3+/Ce4+ cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations. Migani A; Neyman KM; Illas F; Bromley ST J Chem Phys; 2009 Aug; 131(6):064701. PubMed ID: 19691397 [TBL] [Abstract][Full Text] [Related]
17. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections. Khvostichenko D; Choi A; Boulatov R J Phys Chem A; 2008 Apr; 112(16):3700-11. PubMed ID: 18348545 [TBL] [Abstract][Full Text] [Related]
18. 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]
19. 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]
20. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results. Orlando R; Lacivita V; Bast R; Ruud K J Chem Phys; 2010 Jun; 132(24):244106. PubMed ID: 20590180 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]