175 related articles for article (PubMed ID: 25104919)
1. Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel.
Liang R; Swanson JM; Voth GA
J Chem Theory Comput; 2014 Jan; 10(1):451-462. PubMed ID: 25104919
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water.
Goyal P; Elstner M; Cui Q
J Phys Chem B; 2011 May; 115(20):6790-805. PubMed ID: 21526802
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization.
Yang Y; Yu H; York D; Elstner M; Cui Q
J Chem Theory Comput; 2008; 4(12):2067-2084. PubMed ID: 19352441
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. 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]
8. DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).
Gaus M; Cui Q; Elstner M
J Chem Theory Comput; 2012 Apr; 7(4):931-948. PubMed ID: 23204947
[TBL] [Abstract][Full Text] [Related]
9. Evaluation of Density Functionals, SCC-DFTB, Neglect of Diatomic Differential Overlap (NDDO) Models and Molecular Mechanics Methods for Prolyl-Leucyl-Glycinamide (PLG) and Structural Derivatives.
Wood RL; Young-Dixon BJ; Roy A; Gay BC; Johnson RL; Amin EA
Theochem; 2010 Mar; 944(1-3):76-82. PubMed ID: 20401321
[TBL] [Abstract][Full Text] [Related]
10. Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt-Ru Alloys.
Shi H; Koskinen P; Ramasubramaniam A
J Phys Chem A; 2017 Mar; 121(12):2497-2502. PubMed ID: 28267337
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach.
Korchagina KA; Simon A; Rapacioli M; Spiegelman F; Cuny J
J Phys Chem A; 2016 Nov; 120(45):9089-9100. PubMed ID: 27809528
[TBL] [Abstract][Full Text] [Related]
13. Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions.
Choi TH; Liang R; Maupin CM; Voth GA
J Phys Chem B; 2013 May; 117(17):5165-79. PubMed ID: 23566052
[TBL] [Abstract][Full Text] [Related]
14. Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package.
de M Seabra G; Walker RC; Elstner M; Case DA; Roitberg AE
J Phys Chem A; 2007 Jul; 111(26):5655-64. PubMed ID: 17521173
[TBL] [Abstract][Full Text] [Related]
15. SCC-DFTB Parametrization for Boron and Boranes.
Grundkötter-Stock B; Bezugly V; Kunstmann J; Cuniberti G; Frauenheim T; Niehaus TA
J Chem Theory Comput; 2012 Mar; 8(3):1153-63. PubMed ID: 26593373
[TBL] [Abstract][Full Text] [Related]
16. 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]
17. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
Xie L; Liu H
J Comput Chem; 2002 Nov; 23(15):1404-15. PubMed ID: 12370943
[TBL] [Abstract][Full Text] [Related]
18. Importance of van der Waals Interactions in QM/MM Simulations.
Riccardi D; Li G; Cui Q
J Phys Chem B; 2004 May; 108(20):6467-78. PubMed ID: 18950136
[TBL] [Abstract][Full Text] [Related]
19. A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method.
König PH; Hoffmann M; Frauenheim T; Cui Q
J Phys Chem B; 2005 May; 109(18):9082-95. PubMed ID: 16852081
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]