150 related articles for article (PubMed ID: 37659395)
1. Comparative first-principles structural and vibrational properties of rutile and anatase TiO
Ghose KK; Liu Y; Frankcombe TJ
J Phys Condens Matter; 2023 Sep; 35(50):. PubMed ID: 37659395
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. First-principles elastic and thermal properties of TiO2: a phonon approach.
Shojaee E; Mohammadizadeh MR
J Phys Condens Matter; 2010 Jan; 22(1):015401. PubMed ID: 21386223
[TBL] [Abstract][Full Text] [Related]
4. Structural and Electronic Properties of Selected Rutile and Anatase TiO2 Surfaces: An ab Initio Investigation.
Labat F; Baranek P; Adamo C
J Chem Theory Comput; 2008 Feb; 4(2):341-52. PubMed ID: 26620667
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. First-principles study of lattice dynamics and thermodynamics of TiO2 polymorphs.
Mei ZG; Wang Y; Shang SL; Liu ZK
Inorg Chem; 2011 Aug; 50(15):6996-7003. PubMed ID: 21714527
[TBL] [Abstract][Full Text] [Related]
7. First-principles study of relative stability of rutile and anatase TiO
Cui ZH; Wu F; Jiang H
Phys Chem Chem Phys; 2016 Nov; 18(43):29914-29922. PubMed ID: 27761539
[TBL] [Abstract][Full Text] [Related]
8. The nature of excess electrons in anatase and rutile from hybrid DFT and RPA.
Spreafico C; VandeVondele J
Phys Chem Chem Phys; 2014 Dec; 16(47):26144-52. PubMed ID: 25360624
[TBL] [Abstract][Full Text] [Related]
9. A systematic DFT study of structure and electronic properties of titanium dioxide.
Marzouk A; Papavasileiou KD; Peristeras LD; Bezemer L; van Bavel AP; Shenai PM; Economou IG
J Comput Chem; 2024 May; ():. PubMed ID: 38785277
[TBL] [Abstract][Full Text] [Related]
10. Calculation of strained BaTiO
Watanabe Y
J Chem Phys; 2018 May; 148(19):194702. PubMed ID: 30307209
[TBL] [Abstract][Full Text] [Related]
11. Polymorphs of Titanium Dioxide: An Assessment of the Variants of Projector Augmented Wave Potential of Titanium on Their Geometric and Dielectric Properties.
Varadwaj PR; Dinh VA; Morikawa Y; Asahi R
ACS Omega; 2023 Jun; 8(24):22003-22017. PubMed ID: 37360488
[TBL] [Abstract][Full Text] [Related]
12. A DFT-D study of structural and energetic properties of TiO2 modifications.
Moellmann J; Ehrlich S; Tonner R; Grimme S
J Phys Condens Matter; 2012 Oct; 24(42):424206. PubMed ID: 23032480
[TBL] [Abstract][Full Text] [Related]
13. First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and H
Martínez-Casado R; Todorović M; Mallia G; Harrison NM; Pérez R
Front Chem; 2019; 7():220. PubMed ID: 31106189
[TBL] [Abstract][Full Text] [Related]
14. Anatase-rutile phase transformation of titanium dioxide bulk material: a DFT + U approach.
Vu NH; Le HV; Cao TM; Pham VV; Le HM; Nguyen-Manh D
J Phys Condens Matter; 2012 Oct; 24(40):405501. PubMed ID: 22951569
[TBL] [Abstract][Full Text] [Related]
15. Bulk and Surface Properties of Rutile TiO2 from Self-Consistent-Charge Density Functional Tight Binding.
Fox H; Newman KE; Schneider WF; Corcelli SA
J Chem Theory Comput; 2010 Feb; 6(2):499-507. PubMed ID: 26617305
[TBL] [Abstract][Full Text] [Related]
16. Comparative assessment of density functional methods for evaluating essential parameters to simulate SERS spectra within the excited state energy gradient approximation.
Mohammadpour M; Jamshidi Z
J Chem Phys; 2016 May; 144(19):194302. PubMed ID: 27208944
[TBL] [Abstract][Full Text] [Related]
17. BTEX adsorption on TiO
Dos Reis Vargas M; de Castro EAS; Politi JRDS; Gargano R; Martins JBL
J Mol Model; 2019 Apr; 25(5):137. PubMed ID: 31030259
[TBL] [Abstract][Full Text] [Related]
18. Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs.
Ko KC; Lamiel-García O; Lee JY; Illas F
Phys Chem Chem Phys; 2016 Apr; 18(17):12357-67. PubMed ID: 27087546
[TBL] [Abstract][Full Text] [Related]
19. Can we predict the structure and stability of molecular crystals under increased pressure? First-principles study of glycine phase transitions.
Szeleszczuk Ł; Pisklak DM; Zielińska-Pisklak M
J Comput Chem; 2018 Jul; 39(19):1300-1306. PubMed ID: 29532492
[TBL] [Abstract][Full Text] [Related]
20. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.
Zhang W; Truhlar DG; Tang M
J Chem Theory Comput; 2013 Sep; 9(9):3965-77. PubMed ID: 26592392
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
