437 related articles for article (PubMed ID: 26617305)
1. 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]
2. An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium.
Dolgonos G; Aradi B; Moreira NH; Frauenheim T
J Chem Theory Comput; 2010 Jan; 6(1):266-78. PubMed ID: 26614337
[TBL] [Abstract][Full Text] [Related]
3. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.
Maupin CM; Aradi B; Voth GA
J Phys Chem B; 2010 May; 114(20):6922-31. PubMed ID: 20426461
[TBL] [Abstract][Full Text] [Related]
4. Water Multilayers on TiO
Selli D; Fazio G; Seifert G; Di Valentin C
J Chem Theory Comput; 2017 Aug; 13(8):3862-3873. PubMed ID: 28679048
[TBL] [Abstract][Full Text] [Related]
5. Modelling realistic TiO
Selli D; Fazio G; Di Valentin C
J Chem Phys; 2017 Oct; 147(16):164701. PubMed ID: 29096504
[TBL] [Abstract][Full Text] [Related]
6. SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.
Fihey A; Hettich C; Touzeau J; Maurel F; Perrier A; Köhler C; Aradi B; Frauenheim T
J Comput Chem; 2015 Oct; 36(27):2075-87. PubMed ID: 26280464
[TBL] [Abstract][Full Text] [Related]
7. Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules.
Cai ZL; Lopez P; Reimers JR; Cui Q; Elstner M
J Phys Chem A; 2007 Jul; 111(26):5743-50. PubMed ID: 17555305
[TBL] [Abstract][Full Text] [Related]
8. An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT.
Liu H; Seifert G; Di Valentin C
J Chem Phys; 2019 Mar; 150(9):094703. PubMed ID: 30849917
[TBL] [Abstract][Full Text] [Related]
9. Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: vibrational spectra and electronic structure of C(28), C(60), and C(70).
Witek HA; Irle S; Zheng G; de Jong WA; Morokuma K
J Chem Phys; 2006 Dec; 125(21):214706. PubMed ID: 17166039
[TBL] [Abstract][Full Text] [Related]
10. SCC-DFTB calculation of the static first hyperpolarizability: from gas phase molecules to functionalized surfaces.
Nénon S; Champagne B
J Chem Phys; 2013 May; 138(20):204107. PubMed ID: 23742454
[TBL] [Abstract][Full Text] [Related]
11. Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2.
Li W; Kotsis K; Manzhos S
Phys Chem Chem Phys; 2016 Jul; 18(29):19902-17. PubMed ID: 27400036
[TBL] [Abstract][Full Text] [Related]
12. Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.
Otte N; Scholten M; Thiel W
J Phys Chem A; 2007 Jul; 111(26):5751-5. PubMed ID: 17385847
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method.
Witek HA; Morokuma K
J Comput Chem; 2004 Nov; 25(15):1858-64. PubMed ID: 15376252
[TBL] [Abstract][Full Text] [Related]
15. Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method.
Witek HA; Irle S; Morokuma K
J Chem Phys; 2004 Sep; 121(11):5163-70. PubMed ID: 15352808
[TBL] [Abstract][Full Text] [Related]
16. Self-interaction and strong correlation in DFTB.
Hourahine B; Sanna S; Aradi B; Köhler C; Niehaus T; Frauenheim T
J Phys Chem A; 2007 Jul; 111(26):5671-7. PubMed ID: 17552499
[TBL] [Abstract][Full Text] [Related]
17. Application of the SCC-DFTB method to H+(H2O)6, H+(H2O)21, and H+(H2O)22.
Choi TH; Jordan KD
J Phys Chem B; 2010 May; 114(20):6932-6. PubMed ID: 20433189
[TBL] [Abstract][Full Text] [Related]
18. Attaching titania clusters of various size to reduced graphene oxide and its impact on the conceivable photocatalytic behavior of the junctions-a DFT/D + U and TD DFTB modeling.
Piskorz W; Zasada F; Wójtowicz G; Morawski A; Macyk W; Sojka Z
J Phys Condens Matter; 2019 Oct; 31(40):404001. PubMed ID: 31226702
[TBL] [Abstract][Full Text] [Related]
19. Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra.
Witek HA; Morokuma K; Stradomska A
J Chem Phys; 2004 Sep; 121(11):5171-8. PubMed ID: 15352809
[TBL] [Abstract][Full Text] [Related]
20. Performance of the SCC-DFTB Model for Description of Five-Membered Ring Carbohydrate Conformations: Comparison to Force Fields, High-Level Electronic Structure Methods, and Experiment.
Islam SM; Roy PN
J Chem Theory Comput; 2012 Jul; 8(7):2412-23. PubMed ID: 26588973
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]